materials research laboratory at ucsb: an nsf … research laboratory at ucsb: an nsf ... coupled...

76
Materials Research Laboratory at UCSB: An NSF MRSEC NSF DMR 1121053 Annual Report for the period March 2016 to February 2017

Upload: lamlien

Post on 06-Mar-2018

218 views

Category:

Documents


4 download

TRANSCRIPT

Page 1: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory at UCSB: An NSF MRSEC

NSF DMR 1121053Annual Report

for the period March 2016 to February 2017

Page 2: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017

TABLE OF CONTENTS

1. EXECUTIVE SUMMARY 1

2. LIST OF CENTER PARTICIPANTS 5

3. LIST OF CENTER COLLABORATORS 9

4. STRATEGIC PLAN 13

5. RESEARCH ACCOMPLISHMENT AND PLANS 14

IRG-1 14 IRG-2 19 IRG-3 23 SUPERSEED 28

6. EDUCATION AND HUMAN RESOURCES 29

7. POSTDOCTORAL MENTORING PLAN 39

8. CENTER DIVERSITY – PROGRESS AND PLANS 40

9. KNOWLEDGE TRANSFER TO INDUSTRY AND OTHER SECTORS 41

10. INTERNATIONAL ACTIVITIES 42

11. SHARED EXPERIMENTAL AND COMPUTATIONAL FACILITIES 43

12. ADMINISTRATION AND MANAGEMENT 45

13. PLACEMENTS: STUDENTS & POSTDOCTORAL SCHOLARS 6

14. PUBLICATIONS AND PATENTS 47

15. BRIEF BIOGRAPHICAL INFORMATION FOR EACH NEW INVESTIGATOR 71

16. HONORS AND AWARDS 72

17. HIGHLIGHTS 73

18. STATEMENT OF UNOBLIGATED FUNDS 74

Page 3: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 1

1. EXECUTIVE SUMMARY

1A. VISION AND OVERVIEW

Materials research is inherently interdisciplinary and major advances require expert input from multiple domains. Materials research is also resource-intensive, and unraveling the details of structure and function to achieve materials-by-design requires development and use of multiple characterization and measurement tools, coupled with high-performance computation. Given these imperatives, the UCSB MRSEC seeks to create the necessary collaborative research and training infrastructure that drives a portfolio of transformative materials research. The vision for the UCSB MRSEC is to be highly inclusive, and involve a broad range of committed participants, with senior investigators drawn from six different departments working collectively toward transformative research outcomes, while nurturing a diverse group of future leaders in materials research. Stakeholders include K–12 students and teachers, undergraduate research interns, graduate student and postdoctoral researchers, faculty investigators, facility users from outside the MRSEC, start-up and established industry partners, and collaborators in the US and abroad. To accomplish this vision, the leadership and participating investigators pay close attention to the three key components that are crucial to a successful MRSEC [IRG and Seed research, Education and Outreach, and Shared Experimental Facilities (SEFs)], ensuring that they work in a synergistic and integrative manner. Rather than focusing on figures of merit, the emphasis will be on fundamental understanding that will have sustained utility and impact beyond the duration of the project, especially through the development of methods and tools. UCSB is a particularly appropriate home for the MRSEC vision. Materials as a discipline has been central to many research activities at UCSB, serving as the intellectual ‘glue’ that unifies the physical sciences and engineering. Furthermore, the UCSB campus has a strong commitment to SEFs, which promotes a culture of collaboration. The MRSEC SEFs are a major contributor to this culture.

Current MRSEC Research: During this reporting period, research activities have been based within three IRGs and one SuperSeed, other prior Seed awards having timed out. The three IRGs are IRG-1: Bio-Inspired Wet Adhesion, developing the fundamental design principles involved in bio-adhesion and achieving translation to synthetic systems; IRG-2: Correlated Electronics works to establish the scientific foundation for new technologies deriving from the transport properties of oxide heterostructures; IRG-3: Robust Biphasic Materials is focused on developing new biphasic inorganic hard materials with enhanced properties (specifically thermoelectrics) that emerge due to spontaneously formed interfaces within the materials. The SuperSeed: Polymerized Ionic Liquids has in the past year been focused on strategies to decouple ion transport from polymer mechanics in polymerized ionic liquids. An overview of the accomplishments of the three IRGs and the SuperSeed are described in the next subsection.

Education and Outreach, and Diversity: UCSB MRSEC scientists and education staff are dedicated to improving access to science for a range of different groups, and to building a dynamic workforce of scientists and engineers. Our education programs provide undergraduate research opportunities, graduate student and postdoctoral mentoring, transferable professional skill training, outreach to K-12 students and teachers, and community outreach. The core MRSEC education/outreach programs are strongly leveraged through other sources of funding, allowing for example, a multiplier effect in the numbers of undergraduate interns that are hosted under the MRSEC umbrella. Thoughtful evaluation of the programs monitor progress and ensure agility. Broadening participation of all stakeholders of the UCSB MRSEC has the highest priority. Significant gains have been made in the proportion of women and URM participants, including among undergraduate researchers, graduate students, and postdoctoral fellows. The continuing PREM relationships with UT El Paso and Jackson State provide a roadmap for building new alliances, in addition to providing valuable inputs on recruitment and retention that inform interactions within the MRSEC and UCSB, and with other partner institutions.

Page 4: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 2

Shared Experimental Facilities (SEFs): In addition to enabling the research embodied in the IRGs and supported by the Seed program, these play a critical role in advancing materials research and education more broadly, as well as advancing the interaction with industry. Consequently, distribution of support allocates a significant fraction of the total resources to facilities. All UCSB MRSEC investigators are completely in agreement that this strong support for the SEFs best advances MRSEC research as a whole. The SEFs also play a key role in education and outreach, and every year, the team of six technical directors who run the facilities (all PhD scientists) spend hundreds of hours on training users who range from summer undergraduate interns to faculty investigators to industrial partners. Support and growth of the SEFs of the UCSB MRSEC sustains academic research, but also greatly influences the ability to work with industry and national lab partners, and aids job creation in the California Central and South Coast region. Many of the recent start-up companies that have emerged from UCSB in materials-related domains strongly rely on their ability to freely access the SEFs as external users.

Interaction with Industry: The UCSB MRSEC works closely with industry, small and large. We will continue our existing strong ties with two Industry/Academia partner Centers, the Mitsubishi Chemical – Center for Advanced Materials and the Dow Materials Institute, that are co-located with the MRSEC. We have also been advancing new opportunities for interaction with established industrial partners, based on the strong existing model of the Complex Fluids Design Consortium that is a partnership between UCSB faculty, National Lab scientists (Los Alamos and Sandia), and industrial partners. A new consortium on the theme of Soft Matter Interfaces has also been initiated to engage a broad set of corporate partners working across fields spanning advanced textiles, plastics and elastomers, energy devices, coatings and adhesives, personal care products, separation technologies, and healthcare. The first meeting of this consortium was held in September 2016. The creation and support of start-up companies is also interwoven into the UCSB MRSEC ethos, and Goleta, which is the home of UCSB, has been recognized as of the most active regions for entrepreneurship in California outside of the Bay Area. The increasing interaction between the MRSEC and UCSB’s Technology Management Program, including through the annual New Venture Competition, is one example of how the MRSEC participates in start-up, and thereby, in job creation. An interesting evolution of the start-up culture at UCSB, in no small part due to the New Venture Competition, is that most of the recent start-ups that have emerged are student-driven rather than faculty-driven.

Center Management: As the UCSB MRSEC approaches the end of this funding period, new leadership is being developed, reporting to the Dean of Engineering at UCSB. The Dean in turn works in close consultation with the Dean of Science, and the Vice Chancellor for Research to ensure the success of the MRSEC. The Executive Committee is an internal body comprising IRG Co-Leaders and the rest of the MRSEC leadership. A largely new External Advisory Board (since late 2015) comprising Professors Nitash Balsara (UC Berkeley/LBNL), Dan Frisbie (Minnesota), Ka Yee Lee (Chicago), Heather Maynard (UCLA), Stuart Rowan (Chicago), Pat Woodward (Ohio State), and Dr. Michelle Johannes (Naval Research Lab) has been assembled, who are now guiding the UCSB MRSEC in new directions. Professor Luis Echegoyen, who also directs the PREM at UT El Paso, is the only retained member from the previous board. In addition to the External Advisory Board, a new Outreach Advisory Board has been formed as well.

Starting in late 2015, through a process of town-hall meetings and other information being disseminated, whitepapers for new IRGs were gathered and reviewed by the EAB members and by a few other reviewers from outside UCSB, from which three IRGs were selected for the 2016/2017 MRSEC competition.

Page 5: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 3

1B. CENTER ACCOMPLISHMENTS FOR CURRENT REPORTING PERIOD

Intellectual Merit: From considerations of publications and impact, the UCSB MRSEC continues to be very successful by many metrics. We have now surpassed 1000 publications that acknowledge this MRSEC grant. The list includes many articles in high impact journals. Approximately one-third of the publications stem from the three Interdisciplinary Research Groups (IRGs) and the various Seed Projects, while two-thirds acknowledge the MRSEC award for Shared Experimental Facilities (SEF) use. Accomplishments from the different IRGs are described in brief below. All of them are coming to their respective ends and for each IRG, a future path is laid out. IRG-1 Bio-Inspired Wet Adhesion developed a program in discovering and translating the adhesive capabilities of mussels and sandcastle worms to engineer durable adhesive bonds that perform in hostile, wet environments. Surface-forces apparatus (SFA)-based investigations of mussel peptide adhesion provided insight into how mussel-derived proteins bind to surfaces and to each other to promote adhesion. Recent contributions include strengthening the speculation that cation-p interactions contribute to high cohesion. Solid state NMR spectroscopy confirmed the importance of cation-p interactions and moreover showed that the cohesive properties of simple aromatic- and lysine-rich peptides rival those of the strong, reversible, intermolecular cohesion exhibited by mussel adhesive proteins. Additionally, SFA-based studies recently converged with the molecular-dynamics-based simulations to predict how Dopa or catechol orientation adapts to wet organic surfaces and to confirm the importance of surface hydrophobicity in interfacial assembly. These molecular discoveries continue to be expanded to investigations of the mechanical and adhesion properties of functionalized polymers that contain them. This IRG in the new MRSEC proposal under consideration has evolved to some of the more focused engineering aspects.

IRG-2: Correlated Electronics focuses on the unique properties of complex oxide heterostructures, including the roles of strain, defects, interface polar discontinuities and band alignments; tailoring of the electrical and optical properties of complex oxides through dimensionality, strong correlations, heterostructuring, and field effect; and exploration of the potential of oxides for next-generation technologies. Collaborative work in the IRG has elucidated the novel physics that emerges due to confinement of very high electron densities. A two-dimensional electron gas (2DEG) with density of ½ electron per unit cell area forms at GdTiO3/SrTiO3 (GTO/STO) interfaces. STO quantum-well structures (GTO/STO/GTO) are thus expected to exhibit metallic conductivity, but in the limit of ultrathin STO layers (two unit cells) the system turns insulating. First-principles hybrid density functional theory (DFT) found that the metal-to-insulator transition can be explained based on the large on-site electron-electron interactions and small bandwidth associated with the Ti–d bands. Theoretical work explained this in terms of micro-phase separation, providing a general thermodynamic formulation for this phenomenon, from which we derived a method to calculate the critical doping for the metal-insulator transition. A collaboration between experiment and theory also resolved a long-standing mystery regarding the structural symmetry of the canonical spin-orbit Mott insulator, Sr3Ir2O7. This IRG and oxides research in general, are after 12 years of support from the MRSEC program, being evolved into other, more focused research efforts.

IRG-3: Robust Biphasic Materials The focus of the research was on spontaneous phase separation in inorganic compounds as a means of driving improved (specifically thermoelectric) performance in biphasic systems. In this past year, some of the focus has been on biphasic magnetic systems, and on developing the first steps in understanding biphasic magnetic Heusler compounds, as well as intermetallic systems for use in magnetocaloric refrigeration. Two major advances during this reporting period include the development of a new method for screening magnetocaloric materials, and the development of cluster-expansion-based modeling tools that allow first-principles theory calculations to be applied to large systems with complex spin and atomic arrangements. Some of this research on biphasic magnetic systems has been incorporated into the proposed IRG-1 in the new MRSEC proposal under review at this time.

SuperSeed: Polymerized Ionic Liquids (led by Segalman): During this past year, only one Seed has been active, as a SuperSeed, that has also evolved into a new, proposed IRG in the MRSEC proposal

Page 6: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 4

under consideration. Polymerized ionic liquids (PILs) are an emerging class of functional materials with ionic liquid moieties covalently attached to a polymer molecule. PILs are highly processable due to their ability to exhibit low Tg even while maintaining high charge concentrations. As such, they synergistically combine the structural hierarchy and processability of polymers with the versatile physicochemical properties of ionic liquids. During this reporting period, a series of polymers based on poly(ethylene oxide-stat- imidazole glycidyl ether) mixed with various concentrations of nickel bis(trifluoromethylsulfonyl)imide salt were investigated.

Some measures of the impact of MRSEC research and researchers are captured by the recognitions received by MRSEC investigators. These include Fredrickson, who won the 2016 William H. Walker Award for Excellence in Contributions to Chemical Engineering Literature from the American Institute of Chemical Engineers; Segalman, who was elected Fellow of the American Physical Society and elected Senior Member of the American Institute of Chemical Engineers; Stemmer who was awarded the National Security Science and Engineering Faculty Fellow; and Van De Walle, who was elected to the National Academy of Engineering.

Broader Impacts: Shared Experimental Facilities (SEFs) and Start-Ups: The MRSEC SEFs have continued to play a major role in underpinning the materials research infrastructure for UCSB researchers, as well as for many others in the region and elsewhere. We are particularly pleased with how enthusiastically users have acknowledged the NSF MRSEC; approximately two-thirds of publications that acknowledge the UCSB MRSEC grant are due to facilities usage. The UCSB MRSEC also continues to have significant broader impact through the creation and support of local start-ups, and through the widespread use of SEFs by local tech industries of all sizes. Education and Outreach: Our REU programs have supported nearly 100 undergraduate interns this past year, with 50 % women and over 40 % under-represented minority (URM) participants. On average, over 60 % of our REU students go on to graduate school. The percentage of URM and women REU participants entering graduate school reflects the overall percentage of these groups in our REU program, and is significantly greater than the national average of 11 % URM in graduate school (2013 data for Phys. Sci. and Eng.) We also worked with as many as 75 Teacher Program participants this past year, and estimate that each teacher impacts over 100 students per year. Informal education programs include the participation of 2500+ K–12 students every year. The success of the Education/Outreach programs is strongly predicated on active participation from our graduate students and postdoctoral fellows; this past year, 115 UCSB graduate students and postdoctoral fellows actively participated in outreach programs: the UCSB MRSEC is contributing to creating a highly engaged future workforce. Some other highlights include ScienceLine, our internet ask-a-scientist network, which received more than 650 questions this past year. Initially designed as a resource for our local schools and teachers, ScienceLine now receives questions from across the country and the globe. All of the ScienceLine questions and answers are archived on a searchable database that receives an average of 10,000+ hits per day. During this reporting period, the UCSB MRSEC has also established itself as the locus for much of the graduate and postdoctoral meta-professional training and mentoring. MRSEC faculty are active in these activities, as well as in school presentations and REU activities, including research seminars, seminars on ethics and career development skills, and as poster session judges and mentors.

Page 7: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 5

2. LIST OF CENTER PARTICIPANTS i. Receiving Center support: Leon Balents Physics, KITP IRG2 Alison Butler Chemistry & Biochemistry IRG1 Michael Chabinyc Materials IRG2 Glenn Fredrickson Chemical Engineering, Materials IRG1 Michael Gordon Chemical Engineering IRG3 Song-I Han Chemistry & Biochemistry, Chemical Eng. IRG1 Craig Hawker, PI Materials, Chemistry & Biochemistry IRG1 Jacob Israelachvili Chemical Engineering, Materials IRG1 Ania Jayich Physics IRG1 Carlos Levi Materials, Mechanical Engineering IRG3 Dorothy Pak Materials Research Laboratory, MSI Education Director Chris Palmstrøm ECE, Materials IRG3 Tresa Pollock Materials IRG3 Javier Read de Alaniz Chemistry & Biochemistry Seed/Diversity Rachel Segalman Chemical Engineering, Materials Seed Ram Seshadri, Co-PI Materials, Chemistry & Biochemistry IRG2, 3 Joan-Emma Shea Chemistry & Biochemistry, Physics IRG1 James Speck Materials IRG2 Susanne Stemmer Materials IRG2 Megan Valentine Mechanical Engineering IRG1 Chris Van de Walle Materials IRG2 Herbert Waite Molecular, Cellular, & Developmental

Biology; Chemistry & Biochemistry IRG1

Stephen Wilson Materials IRG2 Bold - IRG Leader/Co-Leader ii. Affiliated, not receiving Center support

S. J. Allen Physics IRG2 A. Bhattacharya Center for Nanoscale Materials-Argonne IRG2 I. J. Beyerlein Materials IRG3 C. Eisenbach Chemistry-Stuttgart IRG1 C. Felser MPI-Dresden IRG3 D. Fygenson Physics & BMSE, UCSB Seed M. Tirrell Molecular Engineering-U. Chicago IRG1 A. Van der Ven Materials IRG3

iii. Users of shared Center facilities

Mahdi Abu-Omar Chemistry & Biochemistry Kolbe Ahn Marine Science Institute S. James Allen Physics Kaustav Banerjee Electrical and Computer Engineering Gui Bazan Materials, Chemistry & Biochemistry

Page 8: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 6

Matthew Begley Mechanical Engineering and Materials Dan Blumental Electrical and Computer Engineering Jim Boles Earth Science Bodo Bookhagen Geography and Earth Science John Bowers Electrical and Computer Engineering Steve Buratto Chemistry & Biochemistry Alison Butler Chemistry & Biochemistry Otger Campas Mechanical Engineering Bradley Cardinale Ecology, Evolution & Marine Biology Michael Chabinyc Materials Oliver Chadwick Geography and Earth Science Irene Chen Chemistry & Biochemistry Brad Chmelka Jordon Clark

Chemical Engineering Earth Science

Dennis Clegg Molecular, Cellular, and Developmental Biology Andrew Cleland Physics Larry Coldren Carla D’Antonio

Electrical and Computer Engineering Environmental Studies Program

Frederick Dahlquist Chemistry & Biochemistry Steve DenBaars Electrical and Computer Engineering, Materials Mike Doherty Peter Ford Glenn Fredrickson Daniel Gianola Michael Gordon Art Gossard Claudia Gottstein Beth Gwinn Songi Han Craig Hawker Trevor Hayton Alan Heeger Matthew Helgeson Gretchen Hoffmann Patricia Holden Jacob Israelachvili

Chemical Engineering Chemistry & Biochemistry Chemical Engineering, Materials Materials Chemical Engineering, Materials Electrical & Computer Engineering, Materials Molecular, Cellular & Developmental Biology Physics Chemistry & Biochemistry Chemistry & Biochemistry, Materials Chemistry & Biochemistry Physics Chemical Engineering Ecology, Evolution, and Marine Biology Environmental Microbiology/Bren School Chemical Engineering

Luc Jaeger Skirmantas Janusonis Ania Jayich

Chemistry & Biochemistry Psychological and Brain Sciences Physics

Arturo Keller Jim Kennett Jennifer King Todd Kippin Jonathan Klamkin Kenneth Kosik L. Gary Leal Hunter Lenihan Carlos Levi John Lew

Biogeochemistry, Mech & Environmental Engr. Earth Science Geography, Earth Sciences Psychological and Brain Sciences Electrical & Computer Engineering Neuroscience Research Institute Chemical Engineering Marine Science Materials Molecular, Cellular, & Developmental Biology

Dan Little Chemistry & Biochemistry

Page 9: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 7

Bruce Lipshutz Chemistry & Biochemistry John Martinis Physics Ben Mazin Eric McFarland

Physics Chemical Engineering

Robert McMeeking Mechanical Engineering Carl Meinhart John Melack Gabriel Menard Fredrick Milstein

Mechanical Engineering Bren School Chemistry & Biochemistry Mechanical Engineering

Umesh Mishra Electrical & Computer Engineering, Materials Samir Mitragotri Craig Montell

Chemical Engineering Molecular, Cellular, & Developmental Biology

Daniel Morse Martin Moskovits

Molecular, Cellular, & Developmental Biology Chemistry & Biochemistry

Shuji Nakamura Thuc-Quyen Nguyen Michelle O’Malley Robert Odette Christopher Palmstrøm

Materials Chemistry & Biochemistry Chemical Engineering Mechanical Engineering Electrical & Computer Engineering

Pierre Petroff Materials, Electrical & Computer Engineering Philip Pincus Physics, Materials Kevin Plaxco Tresa Pollock Javier Read de Alaniz Norbert Reich

Chemistry & Biochemistry Materials Chemistry & Biochemistry Chemistry & Biochemistry

Dar Roberts Geography Mark Rodwell Joel Rothman Cyrus Safinya Omar Saleh Joshua Schimel Jon Schuller Susannah Scott Rachel Segalman Ram Seshadri Tom Soh James Speck Todd Squires Susanne Stemmer Dmitri Strukov Galen Stucky Theofanis Theofanous Luke Theogarajan Matthew Tirrell Kimberly Turner Tom Turner Megan Valentine Herb Waite David Weld Thomas Weimbs

Electrical & Computer Engineering Molecular, Cellular & Developmental Biology Physics Physics Environmental Studies Electrical & Computer Engineering Chemical Engineering Chemical Engineering Chemistry & Biochemistry, Materials Mechanical Engineering Electrical & Computer Engineering, Materials Chemical Engineering Materials Electrical & Computer Engineering Chemistry & Biochemistry Chemical Engineering, Mechanical Engineering Electrical & Computer Engineering Materials Mechanical Engineering Ecology, Evolution & Marine Biology Mechanical Engineering Molecular, Cellular, & Developmental Biology Physics Molecular, Cellular, & Developmental Biology

Page 10: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 8

Stephen Wilson Les Wilson Fred Wudl Hilary Young Armen Zakarian Liming Zhang Joseph Zasadzinski Frank Zok

Materials Molecular, Cellular & Developmental Biology Chemistry & Biochemistry, Materials Ecology, Evolution & Marine Biology Chemistry & Biochemistry Chemistry & Biochemistry Chemical Engineering Materials

Page 11: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 9

3. LIST OF CENTER COLLABORATORS

Collaborator Institution e-mail Field of expertise IRG # association

User of Shared Facilities

Barbara Albert Technische Universitat, Darmstadt, Germany

[email protected]

Boride materials __

Yes

Audrius Alkauskas

Center for Physical Sciences and Technology, Lithuania

audrius@[email protected]

Computational Materials

IRG-2 Yes

Xavier Banquy University of Montreal, Canada Xavier.banquy@umo

ntreal.ca Biolubrication IRG-1 No

Hugh Brown University of Wollongong, Australia

[email protected]

Polymer Mechanics IRG-1 Yes

Markus Bulters Royal DSM. The Netherlands Markus.Bulters@dsm

.com

Polymer Simulation __ No

Hao Cai Nanyang Tech University, Singapore

[email protected]

Applied Chemistry IRG-1 No

Luis Campos Columbia University [email protected]

du

Polymer Synthesis IRG-1 Yes

Luke Connal University of Melbourne, Australia

[email protected]

Polymer Synthesis IRG-1 Yes

Costantino Creton

ESPCI Paris Tech, France Costantino.creton@es

pci.fr

Adhesion, Polymer Mechanics

IRG-1 No

X.Y. (“Carl”) Cui University of Sydney, Australia [email protected]

.au

Computational Materials IRG-2 No

Eric Drockenmuller

University of Lyon, France

[email protected]

Polymer Chemistry IRG-1 No

Luis Echegoyan University of Texas, El Paso

[email protected] Chemical Synthesis, Materials Chemistyry

IRG-3 No

Chang-Beom Eom

University of Wisconsin

[email protected] Functional oxide thin films IRG-2 No

Page 12: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 10

Charles Fadley Univ. of California Davis [email protected]

vis.edu

Photoemission Spectroscopy IRG-2 No

Amparo Fuertes Institute for Materials Research, Barcelona Spain

[email protected] Nitride materials

__ Yes

Maria Diaz Garcia

University of Alicante, Spain Maria.diaz.garcia@g

mail.com

Distributed feedback lasers and organic semiconductors

__ Yes

Taylor Hughes University of Illinois, Urbana-Champaign

[email protected] Theoretical Physics IRG-2 No

DongSoo Hwang Pohang University of Science and Technology, Korea

[email protected]

Surface Chemistry IRG-1 No

Tatsuhiro Iwama Asahi Kasei Corporation, Japan

[email protected]

Polymer Simulation __ Yes

Kenichi Izumi JSR Corporation, Japan

[email protected]

Polymer Simulation __ Yes

Debdeep Jena Cornell University [email protected]

Optical Spectroscopy IRG-2 No

Yongseok Jho Pohang University of Science and Technology, Korea

[email protected]

Theoretical Physics IRG-1 No

Mercouri Kanatzidis

Northwestern University

[email protected]

Hybrid functional materials __ Yes

Ellina Kesselman Technion, IIT, Israel

[email protected]

Biochemistry IRG-1 No

Emmanouil Kioupakis

University of Michigan, Ann Arbor

[email protected] Computational Materials IRG-2 No

Takeshi Kondo Inst. for Solid State Physics, Univ. of Tokyo, Japan

[email protected]

Photoemission IRG-2 No

Page 13: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 11

Chanoong Lim Pohang University of Science and Technology, Korea

[email protected]

Polymer Chemistry IRG-1 No

Bettina Lotsch MPI for Solid State Research, Stuttgart, Germany

[email protected] Materials

__ Yes

Nate Lynd University of Texas, Austin [email protected]

Polymer Chemistry IRG-1 No

John Lyons Brookhaven National Laboratory

[email protected] Computational Materials IRG-2 No

Rachel Martin University of California Irvine

[email protected]

Chemical Biology/ Physical Chemistry

IRG-1 No

Egbert Meijer Eindhoven University of Technology, The Netherlands

[email protected] Organic Chemistry IRG-1 No

Brent Melot University of Southern California

[email protected] In-situ X-ray diffraction __ Yes

Ali Miserez Nanyang Technological University, Singapore

[email protected]

Biomaterials, Transcriptomics IRG-1 No

Himanshu Mishra KAUST, Saudi Arabia

[email protected]

Interfacial Science IRG-1 No

Satoru Nakatsuji Inst. for Solid State Physics, Univ. of Tokyo, Japan

[email protected]

Crystal Growth IRG-2 No

Slavomir Nemsak Univ. of California Davis

[email protected] Photoemission Spectroscopy IRG-2 No

Christopher Ober Cornell University

[email protected] Polymer Synthesis IRG-1 Yes

Katharine Page Oak Ridge National Laboratory

[email protected] Neutron Scattering __ Yes

Page 14: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 12

Luigi Petrone Nanyang Tech University, Singapore

[email protected]

Interfacial Science IRG-1 No

Francois Reniers Universite Libre de Bruxelles, Belgium

[email protected]

Plasma Physics __ Yes

Patrick Rinke Aalto University, Helsinki, Finland

[email protected]

Computational Materials IRG-2 No

John Rohanna DOW [email protected] Chemistry SEED Yes

Alfred Schultz DOW [email protected]

Chemistry SEED Yes

David Shykind Intel Corporation [email protected]

Polymer Simulation __ No

Taylor Sparks University of Utah

[email protected] Databases, thermal conductivity measurements

IRG-3 No

Catherine Stampf University of Sydney, Australia [email protected]

d.edu.au

Computational Materials IRG-2 No

Yeshanyahu Talmon

Technion, IIT, Israel [email protected]

Self Assembly IRG-1 No

Raymond Tu City University of New York

[email protected]

Polymer Chemistry IRG-1 Yes

Patrick Theofanis Intel Corporation [email protected]

Polymer Simulation __ No

Joel Varley Lawrence Livermore Laboratory

[email protected] Computational Materials IRG-2 No

Amit Verma Cornell University

[email protected] MBE Growth, Device Physics IRG-2 No

Page 15: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 13

4. STRATEGIC PLAN

As this MRSEC funding period comes to a close, the leadership and members have continued to reflect upon and refine the strategic plan for the MRSEC, and to consider what past and current strengths are, that can provide a foundation for the future. Materials research is resource-intensive, and unraveling the details of structure and function to achieve materials-by-design requires development and use of multiple characterization and measurement tools, coupled with high-performance computation. The strategic plan of the UCSB MRSEC is to create the necessary collaborative research and training infrastructure that can drive a portfolio of transformative materials research. The plan for the UCSB MRSEC is to be highly inclusive, and involve a broad range of committed participants, with senior investigators drawn from across different disciplines, working collectively toward transformative research outcomes, while nurturing a diverse group of future leaders in materials research. The three key aspects of the strategic plan involve:

§ Developing a collaborative research and training infrastructure to advance materials science in thenational interest.

§ Involving a diverse group of committed participants working collectively toward transformativeresearch outcomes, while nurturing future leaders in materials research, who address societal needs,and impact job creation.

§ Emphasizing fundamental understanding of materials that will have sustained utility and impactbeyond the duration of the project, especially through the development of methods and tools.

The plan cannot be implemented successfully without the close involvement and consideration of all stakeholders in the UCSB MRSEC, comprising K–12 students and teachers, undergraduate research interns, graduate student and postdoctoral researchers, faculty investigators, facility users from outside the MRSEC, start-up and established industry partners, and collaborators in the US and abroad.

To accomplish the strategic plan, the leadership and participating senior investigators pay close attention to the three key components that are crucial to a successful MRSEC [IRG and Seed research, Education and Outreach, and Shared Experimental Facilities (SEFs)], ensuring that they work in a synergistic and integrative manner. Materials as a discipline has been central to many research activities, helping to unify various aspects of research in the physical sciences and engineering on the UCSB campus. The UCSB campus has also demonstrated a strong commitment to SEFs, which promotes a culture of collaboration. The MRSEC SEFs are a major contributor to this culture.

The Strategic Plan for the MRSEC cannot be implemented without highly dedicated and involved students and postdoctoral researchers, who are strongly encouraged to take leadership roles in education and outreach activities, and they are in turn rewarded by learning to be better teachers and communicators, especially with stakeholders outside of the university research environment. Finally, the NSF directive to demonstrate a significant commitment to the involvement of underrepresented populations in the MRSEC aligns well with the goals of the UCSB administration, whose efforts in broadening participation have resulted in UCSB’s recent Hispanic Serving Institution (HSI) status.

Page 16: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 14

5. RESEARCH ACCOMPLISHMENTS AND PLANS

IRG 1: Bio-Inspired Wet Adhesion

Herbert Waite MCDB/Chemistry Biomolecular materials, IRG Co-leader Megan Valentine MechE Mechanics, IRG Co-leader Songi Han Chemistry/ChemE Spectroscopy of soft matter Alison Butler Chemistry Coordination chemistry Glenn Fredrickson ChemE/Materials Soft condensed matter theory/simulation Craig Hawker Chemistry/Materials Polymer synthesis Jacob Israelachvili ChemE/Materials Surface physics Joan-Emma Shea ChemE/Physics Protein structure simulation

Claus Eisenbach (Stuttgart), Matthew Tirrell (Chicago) – Adjunct Contributors

4 Postdoctoral Associates and 13 Students (heavily leveraged with external fellowships) Post-doctoral researchers: Emma Filippidi (female), Ilia Kaminker, Zachary Levine, Qiang Zhao. Graduate students: Marcela Areyano (female, URM), Thomas Cristiani, George Degen, Neil Dolinski, Scott Danielsen, Kaila Mattson (Chem-NSF fellow, female), Caitlin Sample (female), Greg Maier, Dusty Rose Miller (female), Alex Schrader, Menaka Wilhelm (female), William Wonderly. Project Scientist: Kris Delaney. Contributing postdocs, students, visitors: Dan DeMartini, Michael Rapp (NSF Fellow), Brett Fors, Timothy Keller (Chem); Aimal Khankel (NSF Fellow), Daniel Klinger, Frank Leibfarth, Razieh Mirshafian (female), Chris Monnier, Justin Poelma, Maxwell Robb; Eric Valois. Affiliated Undergraduates: John Errico, Daniel Spokoyny, Juan Ramirez (URM), Harrison Shen, Chandler Bartz.

Six years ago we began a collaborative thrust to overcome the formidable barriers that frustrate reliable adhesion on wet, salt-encrusted, corroded and fouled surfaces. To accomplish this, we analyzed the natural adhesive strategies of mussels and sandcastle worms at multiple length and time scales and in sufficient detail to implement emerging themes into polymer design and simulation. In addition to the many significant adhesion-enabling structure-function relationships that have emerged, there is growing evidence of overarching co-adapted cooperativity or synergy in these relationships. A particularly fascinating case in point is the degree to which nature has co-opted the simple amine- and catechol-rich composition of adhesive peptides for, not one, but multiple functions, including surface dehydration, interfacial bonding, cohesion, and phase behavior. Given this, the IRG-1 progress report is divided into the following themes: 1) chemical synergies in adhesion and cohesion, 2) phase behavior of adhesive polyelectrolytes,3) microstructural “safety nets”, and 4) synthetic advances.

1. Chemical synergy in adhesion. The performance of engineered adhesives depends on both interfacial andcohesive chemistry and much effort typically goes into balancing these often opposing requirements. The catecholic functionality Dopa, which has both interfacial and cohesive potential, is most often associated with mussel adhesion. A recent report by the Butler, Israelachvili, Waite collaboration, however, showed that Dopa (or its surrogate catechol) alone is insufficient for adhesion of natural and synthetic polymers to wet mineral surfaces, particularly mica, as tested by the surface forces apparatus (SFA). Instead, a synergy between catechol and lysine is required to achieve adhesion under saline conditions. Evidently, the charged e-amino group of lysine helps dislodge hydrated K+ ions from mica thereby enabling the catechol to bindthe underlying alumina and silica sites. This significant insight has been further explored via a synthetic siderophore-inspired family of homologs (Tren) (Rapp et al., 2016). For maximal adhesion, the lysine(Lys, L) and catechol (Cam, C) synergy requires 1:1 stoichiometry on the same polymer backbone as shown

Page 17: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 15

in Tren-Lys-Cam (TLC) vs Tren-Lys-Lys-Cam (TLLC) (Fig. 1),and that other cationic side chains with delocalized charge such as arginine are significantly less effective than Lys at K+ eviction and require higher critical adsorption concentrations. Apparently, the point charge of e-amine of lysine is more effective at penetrating the hydrated salt ion layer on wet surfaces than the larger delocalized charge of the guanidinium cation of Arg. Mixtures of molecules in which the catechols and amines reside on separate compounds did not exhibit adhesion beyond the measured adhesion of either

individual compound (not shown). To explore these synergies on industrially important surfaces such as hydrated amorphous silica,

Han and Israelachvili measured surface water diffusivity using Overhauser dynamic nuclear polarization (ODNP). Multiple surface hydrophobicities were achieved by controlled heat pretreatment, which alters the density of hydrophilic silanol (SiOH) groups and hydrophobic siloxane (SiOSi) groups. The ODNP measurements detect a sharp change in water diffusivity above 2-3 SiOH nm-2 where the higher SiOH densities display lower water diffusivities (Fig. 2). Surface forces and adhesion measurements on both bare and mussel foot protein3 (mfp3)-coated silica surfaces of varying SiOH density are planned in the near future to reveal how the unique hydration behavior of the silica surface affects natural and synthetic adhesive polymer adsorption to silica and quartz surfaces.

Chemical synergy in cohesion. The interactions between aromatic and cationic side-chains in mussel adhesive peptides go beyond the interface. Israelachvili and Waite with help from Brad Chmelka in Chemical Engineering determined that cation-π interactions (Fig. 3) in the disulfide linked mussel adhesive protein sequence –[S-CGXKGXKXXGKGKKXXXK]2 contribute most to cohesion when tested in the SFA at conditions under which neither metal coordination nor covalent cross-linking are available. Six homologs in which X is uniformly Dopa, Tyr, Phe or Leu, respectively, were prepared and tested for cohesion in the SFA. Of these, the Phe homologs exhibited more than twice the cohesion of the Dopa and Tyr homologs, and the Leu homologs were least cohesive, suggesting that cohesion was driven by the formation of π-π and/or cation-π interactions rather than hydrophobic interactions. The existence of abundant cation-π interactions was corroborated by NMR (Gebbie et al., 2017). The trends are intriguing because they suggest that the evolution of Dopa side-chains in adhesive proteins involved a trade-off in which the gain in Dopa-mediated interfacial interactions, e.g. H—bonding and coordination, occurs at the considerable loss of cohesive cation- π interactions.

Fig. 1. Homologs of the synthetic siderophore Tren mimics of mussel adhesive protein Mfp-5. Top panel: TLC with 1:1 Lys: Catechol (Cam) (black); 2:1 Lys Cam (red); 1:1 Arg: Cam (top); Lower panel: adhesive performance of the three homologs on mica as tested in the SFA.

Fig. 2. Water diffusivity on silica depends on surface SiOH density where lower densities (regime 1) are hydro- phobic and have higher diffusivity.

Page 18: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 16

Molecular Simulation of Synergy. There is much excitement about simulating both the interfacial and cohesive interactions of a model adhesive peptide on a well-characterized surface as begun by Shea, Israelachvili and Waite in the previous IRG funding cycle. Recently, we considered the interaction of a specific mussel adhesive peptide variant, mfp-3S with Tyr (Y) or Dopa (Y*) (sequence: GYDGYNWPYGYNGYRYGWNKGWNGY), with hydrophobic (CH3-terminated) and hydrophilic (OH-terminated) self-assembled monolayers (SAMs). This work directly coupled experimental studies by trainees in the Waite and Israelachvili labs using the SFA with simulation (Levine et al., PNAS). Simulations involved replica exchange molecular dynamics simulations (in explicit solvent). Experiments showed that the mfp with Y was less adhesive than mfp with Y*, an

observation that our simulations were able to rationalize (Fig. 4). In particular, the DOPA hydroxyl groups interacted with nearby tryptophan residues, allowing the mfp hydrophobic core to open up and strongly bind to hydrophobic surfaces. In contrast, the Y-containing peptides showed a smaller attraction between aromatic residues, thereby reducing synergistic binding to the surface by both tyrosine and tryptophan side chains. Ongoing work involves the interaction of synthetic MFP based peptides on mica and silica surfaces.

2. Polyelectrolyte phase behavior. For efficient delivery and deposition of the adhesive polyelectrolytesonto surfaces underwater, mussels and sandcastle worms exploit a fluid-fluid phase separation known as coacervation, which also depends critically on cationic, anionic and aromatic interactions. In mussels, there are two distinct types of polyelectrolyte coacervation: (i) one- component and (ii) two-component coacervates. Adhesive peptide mfp-3S is one- component, and mfp-3F is a two-component coacervate when combined with hyaluronic acid (HA). Han, Israelachvili, Valentine and Waite and their trainees reported earlier that mfp-3S is capable of spontaneously condensing into a simple coacervate phase, without cross linking and in the absence of added counter polyanions, and that this coacervate phase displays significant load bearing properties as dictated solely by the polypeptide’s amino acid composition. Han and collaborators performed an in-depth characterization of the unique single-

Fig. 4. Snapshots depicting the most dominant wild type MFP-3s-pep confor-mations in bulk [top], adsorbed to nonpolar SAMs [middle], and on hydrophilic SAMs [bottom]. Green side chains represent tyrosine (Y), orange side chains represent tryptophan, and blue and yellow backbones represent helices and β-strands, respectively.

Fig .3. Cation-π interactions involve attraction between a cation such as a charged amine and the electron-rich π-face of an aromatic compound.

Fig. 5. Comparison of adhesion and chain mobility of one- (black) and two component (red) coacervates prepared from mussel adhesive proteins mfp-3F and mfp-3S. Top panels: adhesion to mica by SFA; bottom panels: EPR of spin-labeled mfps showing signal broadening (anisotropy) in mfp-3S.

Page 19: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 17

component coacervate phase and find that its properties are distinct from the prototypical complex-coacervate phase, e.g. in this study mfp-3F peptides and HA polymers. The mfp-3S simple coacervate phase was found to be a liquid phase (by watching coacervate droplet coalescence) with extremely high viscosity of η > 2000 Pa·s (according to microrheology measurements). Strikingly, when the mfp-3S simple coacervate phase is compressed into a layer of few µm between two mica surfaces, the resulting adhesive force as measured by the SFA (Fig. 5a) significantly exceeds what was observed with a thin layer of a complex coacervate phase, including the best performing adhesive polypeptide mfp5. EPR measurements (Fig. 5b) revealed that the viscous and adhesive properties are rooted in compact packing of the mfp3s-peptides in this phase that significantly restricts their motion (τrot~20 ns) compared to that in the complex coacervate phase (τrot~1 ns).

Simulation of coacerva-tion-driven phase behavior. Given the presence of one-component coacervates in nature, Fredrickson has applied analytical methods and field-theoretic simulations (FTS) to elucidate the relationship between conventional complex coacervation of a mixture of cationic and anionic polymers in aqueous solution and self-coacervation of one-component polyampholytes. A minimal statistical field theory model of a symmetric coacervate system was constructed, consisting of two oppositely charged flexible homopolymers of equal lengths N and equal (but opposite in sign) and uniform charge densities σ in an implicit solvent.

A contrasting symmetric polyampholyte model follows by joining polyanions and polycations pairwise at one end to form a one-component solution of diblock polyampholytes, each of chain length 2N and no net charge. The phase diagrams for these models, including the important two-phase region of complex coacervation, have been elaborated using a combination of approximate random phase approximation (RPA) analytical theory and exact FTS simulations, revealing self-coacervation behavior strikingly similar to the conventional two-component case. Subsequently, Fredrickson has employed similar approaches to investigate the role of chain architecture of block polyampholytes on self-coacervation conditions, including the sensitivity to block length and sequence, and block and charge asymmetries. Block length in particular was found to dramatically shift the critical point and stabilize the polyelectrolyte solution (Fig. 6), especially as the block size becomes short compared to the electrostatic “blob” size of the polyampholyte chains. These are the first comprehensive phase diagrams for coacervating systems that do not rely on uncontrolled approximations.

3. Synergistic structural safety nets in adhesive plaques. Itwas previously reported that amine and catechol functionalities contribute to polyelectrolyte fluid-fluid and fluid-solid phase separation (Zhao et al., 2016) but little is known about the mechanical properties of solids formed by these processes. With Waite, Valentine investigated the physical origins of mussel plaque failure. Using cyclic loading tests in a custom-built load frame with imaging capabilities, we have developed an improved understanding of the mechanisms of toughening and reversibility in the natural adhesive plaques. We have also broadened our experiments to a more diverse class of mussel species to attempt to link structural and mechanical differences in the natural environment (i.e. average wave power) to the plaque structure and strength. We continue to translate these advances into synthetic materials with desirable properties, including tunable porosity, stiffness gradients, and controlled shape as well as surface adhesion by the introduction of thiol-ene and catechol functionality in collaboration with Waite, Hawker, and Helgeson. With Israelachvili, Waite, and Kollbe Ahn of the Marine Sciences Institute we have established the utility of mussel-inspired catecholic priming of a silica-based nanocomposite material to improve load-bearing and toughness in dental composites. With Israelachvili, Eisenbach, Ahn and Waite we have also shown

Fig. 6: FTS-derived phase diagram in the plane of dimensionless electrostatic strength E (proportional to (σN)2) and dimensionless polymer concentration C (measured in Rg

3 units).

Page 20: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 18

that mussel-inspired metal-ion crosslinking in a dry elastomer system results in an extremely tough, load-bearing material. Ongoing collaborations with Prof. Costantino Creton, ESPCI-ParisTech explore the effects of fiber-reinforcement in dynamically bonded gels, inspired by the mussel. Finally, we are using our optimized magnetic tweezers devices to measure the rheological properties of the discontinuous phase of coacervated samples, in collaboration with Han, Waite, and Israelachvili.

4. Advances in Synthesis. One aspect of adhesive proteins that has been difficult to mimic insynthetic polymers is monodispersity. A versatile strategy was reported by the Hawker group in collaboration with Dow Chemical Company (Lawrence et al., 2016) for the multi-gram synthesis and separation of oligomeric materials (e.g., styrenics, methacrylates, siloxanes) prepared by a variety of standard polymerization techniques. Central to this approach is the development of facile and reproducible procedures for the chromatographic separation of oligomers using readily available flash chromatography systems (Fig. 7). The effectiveness of this strategy is demonstrated through the creation of discrete oligomer libraries (Đ = 1.0) at a preparative scale. This enables accurate evaluation of their individual properties and application of these functional building blocks towards a wide range of fundamental studies and technological applications.

Summary: Amine and catecholic side-chains are emblematic of natural proteins that function in wet adhesion. In contrast to 10 years ago when only one interaction between amines and catechols was recognized (covalent cross-linking), we now know of a growing number of dynamic and specific amine-catechol synergies that contribute to surface bonding, cohesion, and phase behavior in polyelectrolytes. What remains unclear is whether these synergies are evolved in a time-dependent manner, are spatially defined e.g. by sequence, or both. Future breakthroughs in this area will accelerate transfer of these bio-inspired strategies to technology. The proposed new IRG-3 in the 2016-2017 MRSEC proposal addresses these issues.

Fig. 7. Facile and scalable access to libraries ofmonodisperse conjugated oligomers opens the pathway to designer building blocks and artificial mixtures with precise composition and properties.

Page 21: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 19

IRG 2: Correlated Electronics

Susanne Stemmer Materials Oxide Film Growth, IRG Co-leader Chris Van de Walle Materials DFT Theory, IRG Co-leader Jim Allen Physics Optical and electrical transport Leon Balents Physics/KITP Many-body theory Michael Chabinyc Materials Electrolyte gating Jim Speck Materials Oxide Semiconductors Stephen Wilson Materials Spin-orbit materials

Overview and Highlights: IRG-2: Correlated Electronics is focused on the unique properties of complex oxide heterostructures, including the roles of strain, defects, interface polar discontinuities and band alignments; tailoring of the electrical and optical properties of complex oxides through dimensionality, strong correlations, heterostructuring and by field effect; and exploration of the potential of oxides for next-generation technologies. Highlights over this project period include new insights into the phase behavior and electronic states of spin orbit materials, metal-insulator transitions at oxide interfaces, and in-depth studies of the growth of new oxide materials by molecular beam epitaxy.

Research Progress

A major focus of IRG-2 continues to be the in-depth investigation of the role of defects and interfaces in the electronic and transport properties of complex oxide heterostructures. The Van de Walle group uses first-principles calculations to investigate their properties. A comprehensive study by the Van de Walle group of native point defects, impurities and polarons in GdTiO3 was published as an Editor’s Suggestion [Phys. Rev. B 93 (2016) 115316]. In a joint theoretical/experimental investigation Van de Walle group calculated band alignments of interfaces between SrTiO3 and the rare-earth titanates SmTiO3 and GdTiO3, which exhibit two-dimensional electron gas (2DEG) densities of 3×1014 cm-2, as demonstrated earlier by Stemmer. The calculated band offsets agreed well with photoemission spectroscopy on the Stemmer samples, and shed light on the position of the lower Hubbard band with respect to the O 2p valence band [J. Vac. Sci. Technol. A 34 (2016) 061102]. The Van de Walle group also continued its studies of interfacial structure and 2DEG formation, in collaboration with experimentalists who performed measurements on samples grown by Stemmer [J. Electron Spectrosc. 211 (2016) 70; Phys. Rev. B 93 (2016) 245103].

A major focus of IRG-2 are metal-insulator transitions. Experiments have demonstrated that a 2DEG forms at the SrTiO3/GdTiO3 (STO/GTO) interface, but that GTO/STO/GTO quantum wells, containing two such interfaces, show a metal-insulator transition when the STO thickness is reduced to one or two layers. The Van de Walle group investigated this intriguing behavior and found that as the thickness is reduced, an insulating phase consisting of localized electrons on every second interface Ti atom arises (Fig. 8), and explained the behavior in terms of electron-electron interactions and the effects of lattice distortions [Phys. Rev. B 94 (2016) 035115]. The Stemmer group studied metal-insulator transitions in a new interface, namely heterostructures of SmTiO3/BaTiO3/SrTiO3 that are doped with a constant sheet carrier density of 3×1014 cm-2 introduced via the polar SmTiO3/BaTiO3 interface. Below a critical BaTiO3 thickness, the structures exhibit metallic behavior with high carrier mobilities at low temperatures, similar to SmTiO3/SrTiO3 interfaces. Above this thickness, data indicate that the BaTiO3 layer becomes

Fig. 8. Charge density of the bands occupied by excess electrons in a GTO/STO/GTO structure with an STO thickness of two layers.

Page 22: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 20

ferroelectric. The BaTiO3 lattice parameters increase to a value consistent with a strained, tetragonal unit cell, the structures are insulating below ~ 150 K, and the mobility drops by more than an order of magnitude, indicating self-trapping of carriers. The results shed light on the interplay between charge carriers and ferroelectricity, which has been a longstanding question in materials physics [Phys. Rev. Lett. 117 (2016) 037602 (2016)].

A relatively recent effort in IRG-2 are spin-orbit materials. Wilson investigated the properties of the weak spin-orbit Mott insulator Sr3Ir2O7 with a focus on exploring the potential presence of nearby electronic instabilities. They investigated the characteristics of the metal that results when the spin-orbit assisted Mott state is suppressed via electron doping. Previous work by Wilson identified the presence of a competing structural distortion in the electronic phase diagram of this system that generated a global metallic state beyond approximately 4% La substitution in (Sr1-xLax)3Ir2O7 (x=0.04). This structural distortion was hypothesized to be a secondary consequence of a competing electronic instability near the weak Mott state of this system. In the current reporting period, Wilson, in collaboration with others, discovered the presence of a hidden charge density wave-like state that underlies this structural distortion [Nat. Mater. 16 (2017) 200] (Fig. 9). Additional collaborative work exploring this anomalous metallic state uncovered that it exhibits a large mass enhancement reflective of inherent strong correlation effects [Sci. Rep. 6 (2016) 32632]. The close proximity of a charge density wave instability to the spin-orbit Mott state and the melting of the Mott state into a strongly correlated metal draws interesting parallels to the high temperature superconducting copper oxides and demonstrates that 5d transition metal oxides such as Sr3Ir2O7 are capable of supporting emergent quantum states. In collaboration with the Wilson group, Van de Walle contributed to a complete structural solution of the bilayer iridate Sr3Ir2O7 [Phys. Rev. B 93 (2016) 134110], and is also studying magnetism and polaron formation in this compound.

A further study conducted by Wilson explored the magnetic properties of the anomalous metallic state of (Sr1-xLax)3Ir2O7. This work uncovered persistent, robust spin dynamics far beyond the insulator to metal transition and deep into the paramagnetic regime (Fig. 10) [Phys. Rev. B 94 (2016) 100401(R)]. This draws yet another parallel to strongly correlated transition metal oxides such as the cuprates, and Wilson’s study further uncovered hints of dominant dimer interactions in the Heisenberg bilayer square spin lattice of this material. If confirmed in future work, this study marks a rare discovery of a strongly interacting dimer liquid-like state in this anomalous metal. The Wilson and Chabinyc groups collaborated in the study of single crystals of Sr2IrO4 using ionic liquid tapes to introduce carriers by electrochemical doping. Initial experiments with the ionic liquid [EMI][TFSA] supported by a polymer tape of P(VDF-HFP) did not reveal changes in electrical conductivity upon gating in single crystals. These experiments did provide insight into an improved experimental design, currently under investigation, for the gating experiments to improve carrier injection.

Fig 9. Electronic phase diagram of (Sr1-xLax)3Ir2O7. Open circles denote the onset of a previously observed secondary structural distortion in this system. Solid circles mark the onset of the primary electronic order parameter, a density wave instability uncovered via optical measurements. This provides direct proof of a competing electronic state in close proximity to the spin-orbit Mott state in the 5d iridates.

Page 23: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 21

A second, relatively new focus for IRG-2 is Ga2O3, a wide-band-gap semiconductor with promising applications in transparent electronics and in power devices. This material is grown and characterized by the Speck group. In this project period they performed capacitance-voltage characterization of nominally undoped β-Ga2O3 films grown by plasma-assisted molecular beam epitaxy (PAMBE), which revealed a very low concentration of unintentional doping (<7×1015 cm–3). This is specifically crucial for applications which need a good control over low concentration doping. β-(AlxGa1–x)2O3 films with varying Al content up to 16% were coherently grown on β-Ga2O3 (010) substrates. The quality and composition of these films was investigated using atom probe tomography (APT), transmission electron microscopy, and high resolution x-ray diffraction. Schottky diodes were then fabricated on these films using Ni as the Schottky contact. Schottky barrier height and ideality factor of Ni to β-(AlxGa1–x)2O3 Schottky diodes were estimated as a function of temperature (300 K to 500 K) for various Al contents. The studies showed that the apparent Schottky barrier height could have similar values for different compositions of β-(AlxGa1−x)2O3. We believe this is attributed to the lateral fluctuation in the alloy’s composition. This results in a lateral variation in the barrier height. Therefore, the average Schottky barrier height extracted from I–V measurements could be similar for β-(AlxGa1–x)2O3 films with different compositions. We also studied Ge doping of β-Ga2O3 (010) using PAMBE as the growth technique. Secondary ion mass spectroscopy was used to study the concentration of Ge incorporated in the film grown at different conditions. Impact of growth temperature, Ge flux, and Ga flux on Ge incorporation was studied. Van de Pauw patterns were then fabricated on these films to measure the free electron concentration. A wide range of free carrier concentration (2×1016 to 1×1020 cm-3) was achieved using Ge as n-type dopant. A mobility of 97 cm2V−1 s−1 was achieved for a charge density of 1.6 × 1018 cm−3 when using Ge as the dopant which is two times higher than the mobility achieved for a similar charge density using Sn. In parallel with these experiments, theoretical studies were carried out by the Van de Walle group. One set of studies focused on conductivity. The Van de Walle group studied doping of β-Ga2O3, with transition-metal impurities. W, Mo, and Re were found to be deep donors, but Nb was found to be a shallow donor when it substitutes on a tetrahedral site. Niobium also has the lowest formation energy among the considered transition metals [Phys. Rev. B 94 (2016) 195203]. Another study in the Van de Walle group has focused on the evaluation of the room-temperature mobility of electrons in β-Ga2O3. The results show that electron-phonon interactions limit the mobility for low carrier densities, but at high carrier densities ionized impurity scattering dominates. The experimentally-observed suppression of the mobility at high carrier densities was attributed to the presence of compensating centers, in particular gallium vacancies.

A new investigation in this project period concerned the binary oxide MoO3, which is widely used as a transparent conducting oxide. In collaboration with Chabinyc, the Van de Walle group studied the electronic properties of native defects and intentional dopant impurities in MoO3, a widely used transparent conducting oxide. Tc and Re impurities on the Mo site and halogens (F, Cl, and Br) on the O site all act as shallow donors, but trap electron polarons. Fe, Ru, and Os impurities are amphoteric and compensate n-type MoO3. Mn dopants are also amphoteric, and they show interesting magnetic properties.

Fig. 10. Magnon dispersion (black circles) measured for (a) insulating, antiferromagnetically ordered x = 0.02 and (b) paramagnetic metallic x = 0.05 concentrations of (Sr1-xLax)3Ir2O7. Solid lines are fits to a dimer-based model of the excitations

Page 24: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 22

Work from Balents in IRG-2 during this period focused on fundamental studies of correlated states. It was demonstrated that a topological phase – for example a Chern insulator – can impose its order on a non-topological one when the two are sufficiently strongly coupled. This provides a possible scheme to induce topological behavior in heterostructures with atomic layer control. Also studied were the effect of disorder on quantum magnetic materials with non-Kramer’s ions, especially rare earths. In this case, even non-magnetic disorder off-site induces crystal fields which act to enhance quantum fluctuations. Consequently, and surprisingly, a certain degree of disorder actually can increase the quantum behavior and entanglement of such systems, and we showed it can even stabilize a quantum spin liquid state under the right circumstances. Work that was completed and published during this period included a description of how localized electrons within a Mott insulator can affect the behavior of an interface with a metal, and enhance the tendency to ferromagnetism.

After a successful run of twelve years of MRSEC support, it has been decided to discontinue projects in the oxide heterostructures and cognate areas. The supported research so far has covered semiconducting oxides as well as correlated oxides. The research is now being translated to more applied avenues, supported, for example through MURI grants.

Page 25: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 23

IRG 3: Robust Biphasic Materials

Tresa Pollock Materials Characterization, IRG Co-leader Ram Seshadri Chem./Materials Synthesis and Modeling, IRG Co-leader Michael Gordon Chem.E Synthesis Carlos Levi Materials/Mech.E Characterization Chris Palmstrøm ECE/Materials MBE Growth A. Van der Ven Materials Theory

Affiliates (not supported): Supported post-docs: Graduate Students: Malinda Buffon (NSF-GRF), Elizabeth Decolvenaere, Andrew Pebley, Anthony Rice, Joshua Bocarsly (NSF-GRF), Emily Levin Undergraduate Students: Kira Wyckoff, Kai Schwennicke, Christina Garcia, Shahryar Mooraj.

Overview: The grand challenge faced by IRG-3: Robust Biphasic Materials is understanding how to build new materials with unique properties through the development of biphasic inorganic materials. Major objectives include elucidating a fundamental understanding of the novel properties arising from the presence and interaction of two phases; developing synthetic strategies that allow these materials to be fabricated in sufficient quantities, greatly expanding their availability and interest; and designing the structural parameters required for robust operation in harsh, engineering environments. The current focus of IRG-3 explores materials with different functional properties: magnetic materials, thermoelectrics, and electrocatalysts. Additionally, modeling and theoretical descriptions of these materials are an active area of development, both as an integrated approach throughout the IRG-3, and as a dedicated area of research.

Research Progress:

In this past year, IRG-3 researchers have investigated the manipulation of magnetic properties via the inclusion of a second phase. Magnetic hardening, or increased coercivity, can be accomplished through exchange bias. Conventionally, exchange bias occurs when an antiferromagnetic (AFM) phase pins a ferromagnetic (FM) phase at the interface, leading to a broadening and shift of the magnetic hysteresis loop. The biphasic NiFe2O4 (FM) – NiO (AFM) system, which has been previously studied by IRG-3, displays this conventional exchange bias. More recently, as part of a collaboration between IRG-3 and researchers at TU Darmstadt, single-phase ε-Fe3N nanoparticles and nanoparticles with a core-shell structure were synthesized and found to exhibit magnetic hardening and exchange bias, shown in Fig. 11. This effect likely stems from interactions between the nanoparticle bulk and surface.

While exchange bias is typically occurs between two chemically distinct phases, IRG-3 researchers have found evidence of two magnetic phases in a chemically homogeneous phase. In the past year, IRG-3 researchers have explored the solid solution between Heuslers MnRu2Sn (AFM) and FeRu2Sn (FM) in which the Mn and Fe are randomly dispersed on the X site. Experimentally, magnetic measurements show broadening of the hysteresis loop, and neutron diffraction shows the appearance of a new peak below the Néel temperature due to AFM ordering, indicating the coexistence of

Fig. 11. Magnetization as a function of field for core-shell structured iron nitride/iron oxide nanoparticles, suggesting an exchange bias-like interaction between the nano-particle bulk and surface.

Page 26: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 24

AFM and FM phases in the chemically homogeneous phase. This was further investigated computationally by IRG-3.

Fig. 12. Comparison of the net magnetic moment between experimental, DFT, and DFT/Monte Carlo calculations in the Heusler solid-solution Mn1–xFexRu2Sn.

Fig. 13. Calculated metastable magnetic phase diagram for intermediate compositions of Mn1–

xFexRu2Sn. The dotted line indicates where the AFM “nanodomains” in the FM bulk become active. Fig. 14 (left). Monte Carlo simulations of low temperature (5 K) snapshots of magnetic ordering in metastable (quenched from 1173 K) Mn1–xFexRu2Sn. Green indicates regions of L11 AFM ordering, red indicates AFM clusters of alternating spin, and blue indicates FM regions.

Calculations of over 350 superstructures of the Heusler unit cell were performed, exploring both chemical and magnetic ordering degrees-of-freedom. These calculations were used to parameterize a chemo-magnetic cluster expansion Hamiltonian capable of predicting both the energy and the magnetic moment of any configuration. Results agree with experiment, as is shown in Fig. 12. Monte Carlo simulations were performed first to determine the equilibrium zero-field chemical/magnetic phase diagram of Mn1-xFexRu2Sn (Fig. 13), and then to reproduce and explore metastable results matching experimental samples. Simulations show the ferrimagnetic phase at x = 0.50 to consist of nanoscale antiferromagnetic domains centered on the Mn atoms embedded in a large ferromagnetic domain, shown in Fig. 14. The Curie and Néel temperatures for these two domains are similar but distinct, matching experimental results. These “nanodomains” offer the ferromagnetic/antiferromagnetic interface necessary for exchange hardening, but are too small to be detectable by standard experimental techniques.

Additionally, IRG-3 researchers have found magnetic hardening in soft ferromagnets with the inclusion of a nonmagnetic phase. IRG-3 researchers are investigating how strain, which is built in through phase separation during processing, influences magnetic properties of materials. The biphasic Heusler/half-Heusler system NbCo1+xSn, magnetic data for which is shown in Fig. 15, has previously been researched by IRG-3 for thermoelectric applications, and is ideal for studying the effect of

Fig. 15. SEM micrograph showing phase contrast between full Heusler particles (darker) and the half Heusler matrix (lighter).

Fig. 16 Magnetization vs. field measurements showing an increase in coercivity with increasing half-Heusler, despite this phase offering no magnetic contribution.

Page 27: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 25

strain on magnetic properties. Due to the small difference in lattice parameter (3 %) and continuity of the crystal structure, the Heusler/half-Heusler interface is semicoherent, with each phase exerting strain on the other. The full Heusler undergoes a martensitic transition at 230 K, well above the Curie temperature of 116 K, further contributing to microstructure induced strain. Magnetic hardening is evident in the hysteretic behavior observed in, for example, NbCo1.5Sn, which phase separates into NbCoSn (nonmagnetic) and NbCo2Sn (FM), and has a coercivity of almost 700 Oe, while the full Heusler without a second phase is a soft ferromagnet with <100 Oe coercive field (Fig. 16). Future work will include systematically studying the link between microstructurally induced strain and magnetic coercivity. This phenomenon is also important to understanding the role of impurity phases in commercial Nd-Fe-B magnets.

Heusler intermetallics have proven to be a rich area for interesting magnetic phenomena, including the magnetocaloric effect (MCE). Magnetic refrigeration, based on the magnetocaloric effect, has been proposed as an environmentally friendly and energy efficient alternative to conventional vapor-compression refrigeration. IRG-3 researchers have investigated the MCE in Heusler intermetallics with compositions MnNi1+xSb, x = (0.0, 0.25, 0.5, 0.75, 1.0) produced via rapid assisted microwave preparation. Rietveld refinements of synchrotron X-ray diffraction confirm a homogeneous incorporation of Ni into the unit cell. Anti-site disorder in compositions close to the full Heusler causes Ni to sit on empty Mn sites, contributing to lowering the overall moment. The MCE, indicated by the magnitude of ΔSM, decreases with increasing nickel content (Fig. 17). However, at intermediate nickel compositions, which have higher saturation magnetization than the endmembers at 5 K, there is significant tunability of the Curie temperature without loss of ΔSM. This study represents a step towards optimizing second order transitions in Heusler intermetallics for magnetocaloric applications.

In order to discover new magnetocalorics, and better understand how the interaction of spin and structure lead to enhanced magnetocaloric effect, IRG-3 researchers have aggregated magnetocaloric properties from the literature and from experiments carried out in the Materials Research Laboratory. Using this database, we have developed a simple density functional theory-based proxy (ΣM) that can be used to

Fig. 17. ΔSM for magnetic field changes of 1 T, 3 T, and 5 T as a function of temperature for the Heusler series MnNi1+xSb.

Fig. 18. (a) Magnetic deformation ΣM, a proxy calculated from simple DFT calculations, correlates well with experimental magnetic entropy change values, ΔSM. (b) This technique identifies 30 promising candidates with ΣM > 1.5.

Page 28: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 26

rapidly identify new targets for magnetocaloric research. This proxy, which is based on the degree of coupling between the magnetism and the structure of a material, has been applied to around 150 transition metal-based ferromagnetic materials (Fig. 18), identifying the 30 promising candidates for experimental study. Our preliminary experimental work on these new candidates has confirmed the efficacy of this approach. This work highlights the importance of magnetostructural coupling in magnetocaloric materials, and lays the groundwork for strain-engineering of magnetocalorics via the preparation of robust biphasic magnetic materials.

Over the past year, IRG-3 researchers have continued to develop functional biphasic materials for thermoelectric applications. Following the success of biphasic thermoelectric compounds prepared with Heusler precipitates (TiNi2Sn, NbCo2Sn) within a half Heusler (TiNiSn, NbCoSn) matrix, efforts were exerted to prepare biphasic materials featuring TiFeSn half-Heusler precipitates in a TiFe2Sn Heusler matrix. After determining TiFeSn to be metastable, characterization of TiFe2Sn was continued, indicating a high degree of Ti–Fe anti-site defects explaining the discrepancy between high theoretical Seebeck coefficient calculations for doped compounds and low experimental values. Additionally, a series of pseudo-binary alloys were formed between half-Heusler compounds TiNiSn and NbCoSn, discovering a solid solution that maintains a constant 18 valence electron count, as is desirable for thermoelectric half-Heusler compounds. Relevant thermoelectric properties for these alloys are shown in Fig. 19, indicating that the thermal conductivity of intermediate compounds is successfully reduced. However, electronic properties are negatively impacted as compared to the end member compounds. The intermediate (TiNiSn)0.5(NbCoSn)0.5 compound attains a reasonable figure of merit zT, but it ultimately underperforms compared to end member compounds.

Thin-film studies of half-Heusler TiNiSn grown by molecular beam epitaxy (MBE) have focused on surface characterization, helping to optimize growth and better understand Heusler surfaces to assist in the growth of heterostructures. Reflection high-energy electron diffraction (RHEED) is used to provide information regarding composition via surface reconstructions. A (2x1) surface was present in a narrow range around stoichiometry, while an unreconstructed (1x1) surface was present for Ti-rich films, and regions of c(2x2) reconstructions were present for Sn-rich films. In-situ X-ray photoelectron spectroscopy (XPS) is used to obtain relative stoichiometry of these surfaces via peak area ratios, suggesting Sn dimers form at the reconstructed surface. Similarly, in-situ scanning tunneling microscopy (STM) has been used to determine the electronic and structural properties of these surfaces. An image of a c(2x4) surface, as well as a ball and stick model of the surface based on data from the previously mentioned techniques, is shown in Figure K. Similar studies were performed on TiNi1+xSn surfaces, revealing a transition from Ti/Sn termination to Ni termination, accompanied by a shrinking of the surface unit cell. Scanning tunneling spectroscopy as well as lateral and

Fig. 19. (a) Resistivity (b) Seebeck coefficient (c) thermal conductivity and (d) zT of pseudo-binary (TiNiSn)1-x(NbCoSn)x alloys with respect to x at 400 and 700 K. While thermal conductivity reduction is achieved for intermediate compositions, end members have the best thermoelectric performance.

Fig. 20. Filled-state STM image of a c(2x4) reconstruction of a TiNiSn surface, along with a ball and stick model of the surface based on the images as well as XPS and RHEED data. The surface unit cell is highlighted.

Page 29: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 27

vertical electrical transport will be used to further study Heusler interfaces. This information, combined with previous studies of TiCoSb and other Heusler compounds, advances a comprehensive understanding of Heusler surfaces and heterostuctures.

IRG-3 researchers have continued to develop a flow-stabilized microplasmas technique to access non-equilibrium thermodynamics, and synthesized metastable Fe-doped NiO nanostructured films, which show promise as electrocatalysts for the oxygen evolution reaction (OER). Fig. 21 shows cyclic voltammetry scans of the NiO and Ni1-xFexO films, with peaks corresponding to the redox reaction Ni(OH)2 ⟷ NiOOH. The exponential increase in current at higher potentials is due to the OER. The activity of the NiO surface improved with the incorporation of Fe, demonstrating the ability of microplasma-based deposition to realize high surface area Fe-doped NiO films exhibiting high catalytic activity for OER. Future work will focus on using microplasmas to synthesize NiFe2O4 and biphasic NiFe2O4/NiO films with the aim of understanding the catalytic properties of NiFe2O4, and how they are influenced through neighboring interactions with NiO.

Certain elements of IRG-3 research are being developed into the new IRG-1, in the 2016/2017 MRSEC proposal, with an emphasis on magnetic phenomena and how they couple with strain in single-phase and biphasic intermetallic compounds.

Fig. 21. Cyclic voltammograms (CV) of Ni1-

xFexO films on ITO in 0.5 M KOH at a 10 mV/s scan rate. The dotted line represents the CV scan of a blank ITO substrate.

Page 30: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 28

SuperSeed: Polymerized Ionic Liquids Decoupling Ion Transport and Polymer Mechanics Led by Rachel A. Segalman

Polymerized ionic liquids (PILs) are an emerging class of functional materials with ionic liquid moieties covalently attached to a polymer molecule. Unlike other ion-containing polymers (e.g. DuPontTM Surlyn® for golf balls) that are typically not processable due to high glass transition temperatures (Tg), PILs can exhibit low Tg due to weak electrostatic interactions while maintaining high charge concentrations. As such, they synergistically combine the structural hierarchy and processability of polymers with the versatile physicochemical properties of ionic liquids.

PILs based on imidazole moieties are promising for multivalent cation conducting polymers for electrochemical devices with improved volumetric energy densities. We investigated a series of polymers based on poly(ethylene oxide-stat- imidazole glycidyl ether) mixed with various concentrations of nickel bis(trifluoromethylsulfonyl)imide salt. At low concentrations the imidazole coordinates the metal cation (Fig. 22) with transient bonds that reversible break and form on timescales that allow for ion transport but restrain polymer motion, yielding solid materials with enhanced ionic conductivity and mechanical properties. Conversely, at high concentrations constraints on polymer segmental dynamics hinder ion transport while still improving mechanical properties. The trade-off due to salt concentration between ion transport and polymer mechanics demonstrated herein illustrates a novel materials design strategy to enhance both conductivity and mechanical properties, as conventional ion-conducting polymers require the incorporation of structural reinforcing, insulating agents to transport ions in the solid-state.

Although the aforementioned PILs are conducting and mechanically robust, the formation of transient crosslinks based on metal-ligand coordination compromise the processability of these materials. The mechanical and physicochemical properties of such PILs is sensitive to a tedious optimization of the chemical composition during synthesis. We investigated a UV responsive PIL that can be converted from a liquid and readily processable material into a mechanically stable and flexible solid upon exposure to UV radiation via the [4π + 4π] cycloaddition reaction of anthracene (Fig. 23). Upon exposure to UV, the mechanical properties of the material are significantly enhanced compared to the precursor without compromising the ionic conductivity.

This SuperSeed grant has evolved into a larger, proposed IRG (IRG-2) in the 2016/2017 MRSEC proposal.

Fig. 22. PILs based on metal-ligand coordination yield transiently crosslinked films capable of conducting multivalent ions. The simultaneous enhancement of conducting and mechanical properties at low concentration allow for novel polymers that do not require reinforcing agents to transport ions in the solid-state.

Fig. 23. UV induced crosslinking of PILs is accompanied by a dramatic change from (a) a viscous melt to (b) a solid film without compromising ionic conductivity.

Page 31: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 29

6. EDUCATION AND HUMAN RESOURCES

Current Activities MRL education staff and researchers are dedicated to improving access to science for diverse groups and to building a competent work force of scientists and engineers. Our education programs provide undergraduate research opportunities, graduate student training, outreach to K-12 students and teachers, and community outreach.

MRL Undergraduate Research Programs

MRL Education Programs currently run six undergraduate research intern programs including Research Interns in Science and Engineering (RISE), Future Leaders in Advanced Materials (FLAM), UCSB PREM with Jackson State University, UCSB PREM with University of Texas at El Paso, California Alliance for Minority Participation (CAMP) and Cooperative International Science and Engineering Internships (CISEI). Our longtime strategy has been to leverage funding from other NSF awards in order to better serve our stake holders; CAMP, CISEI, FLAM and PREM are all at least partially funded from other NSF awards. In addition, every summer several students are partially funded by MARC, individual PI award supplements, or the UCSB College of Engineering, although they participate fully in our summer program. Here we report on the outcomes of students who participated fully in the summer FLAM program (including PREM which is run concurrently with FLAM). CAMP and CISEI students and project titles are listed on our website http://www.mrl.ucsb.edu/education/undergraduate-opportunities.

Future Leaders in Advanced Materials (FLAM), Research Interns in Science and Engineering (RISE) and PREM: The MRL FLAM program supports laboratory research experiences for undergraduate students in science and engineering during the summer at UCSB. The RISE program supports school year internships for UCSB students. In both FLAM and RISE students are placed in research laboratories and assigned a personal mentor, usually a graduate student or postdoctoral researcher. Students also participate in weekly intern group meetings, practice giving oral presentations on their research, and produce final written and oral reports. Students in the summer program also attend a weekly seminar series and career building workshops, including research ethics training and laboratory safety training. All interns participate in a final Summer Undergraduate Research Colloquium (poster session) with undergraduates on campus from many different summer research programs in the sciences, social sciences, and humanities.

2016 Outcomes Summer FLAM ran from June 13 to August 20, 2016. 21 students participated fully in the RISE program, of which 3 were funded directly by the MRSEC (9 on the REU Site grant). In addition to center funding, FLAM also leveraged funding from the UCSB College of Engineering, the UCSB/JSU PREM and the UCSB/UTEP PREM and individual PI funding. Students were recruited nationally and selected with a particular focus on women, underrepresented minority students, first generation college-goers, and students from non-PhD granting and other non-UCSB colleges and universities. The participating interns came from 14 different colleges and universities. In this cycle we supported 40 UCSB undergraduate research interns through the School-year RISE program. Interns were included on 9 refereed publications in this cycle (listed below). FLAM research project information can be found at http://www.mrl.ucsb.edu/education/undergrad/flam.

Demographics for the summer FLAM program are provided below:

Summer RISE Interns 2016 (includes PREM)

No. of Interns Percent of Total

Total 21

Page 32: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 30

Female 11 52% Under-rep. minority 11 52% 1st generation college 7 14% Non-PhD granting Inst 3 14% Non- UCSB students 19 90%

Undergraduate Career Development Programs

As part of our continued effort to provide career development and support for undergraduates at UCSB, we have initiated a variety of professional development seminars and workshops that we present throughout the year:

Activity Terms # Participants Peer Study Group Spring, Fall, Winter 97 Applying for Internships Winter 21 Graduate Student Panel and Workshop Spring, Summer,

Fall 67

Applying for the NSF GRF Summer, Fall > 70 LinkedIn Workshop Summer 41 Figures for Presentations Workshop Summer 41 Research Ethics Workshop Summer 41 Poster Presentation Workshop Summer 41 Writing an Abstract Workshop Summer, Winter 62

MRL Teacher Programs

Research Experience for Teachers (RET). The RET program is modeled on undergraduate research programs and serves local secondary science teachers. Summer 2016 marked the program’s eighteenth year. Teacher participants work in a research laboratory with a mentor for six weeks. They attend weekly group meetings where they share details of their research through structured presentations. They also attend the weekly summer seminars and do a final oral presentation on their projects, an event to which their mentors are also invited. Unlike the undergraduate programs, the RET program is a two-year commitment. During the school year after the research experience, program staff meet with the teachers at least twice to guide them in considering how some aspect of their research experiences might be integrated into their instructional programs. During a second summer, the teachers return to UCSB for four weeks in order to design lessons or units reflecting this instructional integration. They then test their lessons during the subsequent school year. The culminating event for the RET teachers is an annual March workshop where they present their projects to secondary teachers from the two-county area. This workshop has also been an effective mechanism for recruiting new teachers for the next summer’s cohort. Teachers are recruited from middle and high schools in Santa Barbara, Ventura and Los Angeles Counties. Preference is given to teachers from low-performing schools and those without prior research experience.

2016 Outcomes During Summer 2016, four RET I teachers were funded by the MRL to pursue research projects. Three teachers developed lesson plans under RET II and will present them at the March 17, 2017 MRL Secondary Curriculum Workshop. Over 70 local science teachers are registered to attend. All RET lesson plans and curriculum materials are available online on the MRL website (http://www.mrl.ucsb.edu/RET). As of February 2017, 68 curriculum projects are archived. A 2008 survey

Page 33: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 31

of RET alumni indicates that 80% of the projects are still in use, indicating a lasting impact on teaching methods. Informal K-12 Education

UCSB ScienceLine ScienceLine is an internet-based question and answer service that connects MRL researchers with K-12 schools. Students and teachers submit questions online and receive a response from one or more scientific researchers within a week. All the questions and responses are entered into a searchable online archive, which itself is a useful curriculum supplement for science teachers. An outgrowth of ScienceLine includes video interviews, answers and presentations, and YouTube-style videos on topics in Materials Science (http://www.mrl.ucsb.edu/education/resources-teachers).

2016 Outcomes In 2016 we received 653 questions bringing the total archived questions and answers to 5595. ScienceLine is designed to primarily serve local schools and teachers; in 2016 students from over 80 different California schools submitted questions. Overall, questions were received from over 550 different schools, both US and international (not all users specify their school). In 2016, 57 UCSB scientists, including faculty, postdocs, graduate students, undergraduates and alumni participated by answering questions. 16 of the participating scientists were from the UCSB MRSEC.

Family Science Nights/It’s a Material World In spring 2006 the MRL introduced a set of hands-on exhibits of new materials designed for presentation to K-6 students and their families in an informal setting. In 2015, we presented It’s a Material World at Family Science Nights at ten local elementary schools to over 1500 students and their families. It’s a Material World was presented by 50 MRL graduate student, postdoc and faculty volunteers.

Build your own Buckyball In 2007 MRL Professor Ram Seshadri and Education Director Dorothy Pak received a Faculty Outreach Grant to update and extend our popular presentation centered on a Carbon-60 molecular model kit. MRL Education Staff and graduate students regularly present a Carbon-60 molecular model kit designed to teach K-12 students about nanoscience, chemical bonding and the relationship between structure and properties in materials. In 2016 we presented the activity to 79 elementary and middle school students, assisted by 6 graduate student, post doc and faculty volunteers.

Solar Car Workshops In 2011 MRL Director Ram Seshadri and Education Director Dorothy Pak received a FOG grant to develop a new hands-on workshop on alternative energy and photovoltaics. In 2016 271 elementary, middle and high school students and their families participated in the workshop, assisted by 21 graduate student, post doc and faculty volunteers. In particular, we partnered with the UCSB Office of Education Partnerships to present the workshop to students from UCSB partner schools with high minority enrollments and low college-going rates, including the MESA Science and Technology Day, which brings over 1000 underrepresented minority middle school students to campus in February. We also partnered with Johns Hopkins University’s Center for Talented Youth to bring the solar car workshop to 75 students and their parents at a day-long science workshop at UCSB.

Art and Energy and other Maker Activities In 2015, MRL Director Ram Seshadri, Education Director Dotti Pak and UCSB Art Professor Kim Yasuda received a grant from the U C Academic Senate Pearl Chase Foundation to present interdisciplinary energy and art curriculum to local 4th grade students using neighborhood maps and drawable circuits to create a light installation. The art/science activity focuses on spatial awareness and the fourth grade energy curriculum. In February 2016 we presented the new curriculum to 60 4th graders at Isla Vista Elementary

Page 34: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 32

School. The students also participated in Prof. Robert Tai’s (U Va) NSF PRIME project to assess student engagement through activity-based programs. The Art+Energy activity also meets the local teacher need for “Maker” activities (including Art+Energy, Making Stuff and Bio-inspired soft robotics), which we presented at 7 schools to over 300 elementary and middle school students.

Education Program REU and RET Projects March 2016-February 2017

REU Students Summer 2016 (includes REU site, UTEP and JSU PREM, CAMP ) Michael Abramovitch, Chemical Engineering, University of California Santa Barbara Nanlin Zhang, Andrew A.R. Watt, Department of Materials, University of Oxford, “Modeling the Limiting Efficiency of Perovskite/PbS Tandem Solar Cells”

Samuel Alcantar, Chemistry, University of California Santa Barbara Aura Tolosa, Volker Presser, Materials Science & Engineering, Saarland University, “Vapor deposition of aluminum on carbon fiber electrodes for high power supercapacitors.”

Nicholas Antonellis, Wesleyan University, Mentor: Prasad Iyer; PI: Jon Schuller, “Thermally Reconfigurable Mie resonances in InSb Metasurfaces”.

Victoria Arias, University of California, Merced, Mentor: Daniil Bochkov; PI: Frederic Gibou, “A Level-Set Approach to Solving Poisson Equations in Irregular Domains with Robin Boundary Conditions”.

Berenice Garcia, University of California, Berkeley, Mentor: Ryan Heller; PI: David Stuart, “Studying the behavior of SiPMs”.

Christina Garcia, Physics, University of California Santa Barbara Cormac McGuiness, Carla Motta, School of Physics, Trinity College Dublin, “Calculating the electronic structure of armchair-type graphene nanoribbons.”

Gabrielle Hammersley, Chemistry, UCSB Sjors Wijnands, Bert Meijer, Department of Chemical Engineering and Chemistry, University of Technology, Eindhoven, Netherlands, “Studying the Dynamics of Functionalized Water-Soluble Supramolecular BTA Polymers and Their Ability to Act as a Template for Self- Assembly Pathways.”

Dennis Huang, University of Pennsylvania, Mentor: Jamianne Wilcox; PI: Megan Valentine, “Measuring Surfactant Surface Coverage of Biomimetic Cargos from Interfacial Tension”.

Grace Hubbell, Lake Superior State University, Mentor: Megan Chui; PI: Peter Ford, “Investigation of Molybdenum-doped Porous Metal Oxides as Catalysts in Biomass Conversion”.

Alexander Khechfe, Chemical Engineering, University of California Santa Barbara Simon Lindberg, Florian Nitze, Anders Palmqvist, Aleksander Matic, Department of Applied Chemistry and Chemical Engineering, Department of Physics, “Electrochemical deposition of manganese oxide for hybrid superconductors.”

Sangsoo Kim, Physics, UC Santa Barbara Karsten Fleischer, Igor Shvets, Trinity College Physics Department, “Temperature dependent anisotropic changes in SrTiO3 (110)”

Page 35: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 33

Paul Kuhn, Chemical Engineering, University of California, Santa Barbara Dr. Ghislaine Vantomme, Prof. Bert Meijer, Department of Chemical Engineering and Chemistry, Technical University Eindhoven, Netherlands, “Photo-induced self-oscillating motion of azobenzene-siloxane block copolymers thin films.” Thomas Ibbetson, University of California, San Diego, Mentor: Max Nowak; PI: Matt Helgeson, “Studying the Effects of External Environmental Conditions on Transport within Co-Polymerized Hydrogels”. Aldo Jordan, University of Texas at El Paso, Mentor: Brett Yurash; PI: Quyen Nguyen, “Exciton Diffusion Length in P3HT with the Presence of Additive F4TCNQ”. Ji Hyun Kim, University of Florida, Mentor: Tom Hogan; PI: Stephen Wilson, “Construction of a Microcalorimeter”. Jason Lipton, University of California, Santa Barbara, Mentor: Brian Evanko; PI: Galen Stucky, “Pouch Cells for Zinc-Bromine Batteries”. Michael Martinez, California Polytechnic State University, San Luis Obispo, Mentor: Zachariah Page; PI: Craig Hawker, “Incorporation of Donor-Acceptor Stenhouse Adducts onto Polymer Chains”. Jorge Mata, University of Texas at El Paso, Mentor: Katherine Mackie; PI: Michael Gordon, “Characterization of magnetron sputtered WOx-TiOx thin films”. Daniel Najera, University of Texas at El Paso, Mentor: Peter Damon; PI: Trevor Hayton, “Expanding Transition Metal Ketimide Complexes to the Group 10 Elements”. Brenda Ontiveros, University of Texas at El Paso, Mentor: Hayden Evans; PI: Ram Seshadri, “Functional Organic-Inorganic Hybrid Materials for Optoelectronic Applications”. Minue Perez, California State University, Long Beach, Mentor: Megan Butala; PI: Ram Seshadri, “Preparation, Characterization and Electrochemical Testing of Transition Metal Sulfides for Conversion Battery Materials”. Terrence Polk, University of Houston, Mentor: Leanne Friedrich; PI: Matthew Begley, “Conductivity in 3D Printing Ink using Acoustically Focused Microparticles”. Breirra Raynor, Jackson State University, Mentor: Tracy Chuong; PI: Galen Stucky, “Development of an Accurate Assay for the Detection of Tumor Necrosis Factor-Alpha”. Alison Rugar, Cornell University, Mentor: Jeff Cady; PI: Ania Jayich, “Characterizing Diamond Optomechanical Resonators”. Sarah Schlossberg, Chemical Engineering, U C San Diego Mentors: Johannes Maurer, Lola González-García, Faculty Sponsor: Tobias Kraus, INM - Leibniz Institute for New Materials, “Large-area nanoprinting of ultrathin gold nanowires on flexible substrates.” Aliyah Smith, Mechanical Engineering, University of Maryland, Baltimore County (UMBC) Mentor: Jicheng Gong, Faculty Supervisor: Angus Wilkinson, Department of Materials, University of Oxford, “Small scale, high cycle fatigue testing on 304 stainless steel.”

Page 36: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 34

Miranda Sroda, University of California, San Diego, Mentor: David Fisher; PI: Javier Read de Alaniz, “The Synthesis of Sterically Hindered Amines For the Creation of Pharmaceutical Drugs”.

Denis Victorov, University of California, Santa Barbara, Mentor: Nathaniel Charest; PI: Joan Emma Shea, “Computational Modeling of a Unique Region in Ribosomal RNA”.

Hannah Viola, University of Texas at El Paso, Mentor: Razieh Mirshafian; PI: Herb Waite, “Comparison of dopa and dehydro-dopa properties for applications in mussel-inspired adhesives”.

Natalie White, Jackson State University, Mentor: Victoria Steffes; PI: Cyrus Safinya, “Using microscopy to assess the duration of stability of a hydrophobic drug within lipid membranes”.

RISE School Year Participants Spring 2016, Fall 2016 and Winter 2017

Michael Abramovitch, UCSB, Mentor: Max Nowak; PI: Matt Helgeson, “Cargo Encapsulation and Release via pH-Responsive Swelling of Poly(ethylene glyccol) Nanogels”.

Samuel Alcantar, UCSB, Mentor: Jose Navarrete; PI: Martin Moskovits, “Electrical Characterization of Ultra-Thin Conductive Oxide Films”.

Grant Antalek, UCSB, Mentor: Emmanouela Filippidi; PI: Herbert Waite, “Imaging mussel plaque formation”

Claire Arata, UCSB, Mentor: Rob Levenson; PI: Dan Morse, “Assessing in vitro assembly of mutant D. Opalescens reflectin proteins”.

David Arias Roldan, UCSB, Mentor: Lourdes Velazquez; PI: Deborah Fygenson, “Quantification of DNA Origami Purity and Concentration Within Solution”

Geoffrey Bartz, UCSB, Mentor: Emma Filippidi; PI: Herb Waite, “Mussel-Inspired underwater acrylic adhesives”.

Madeline Beeson, UCSB, Mentor: Zachariah Berkson; PI: Bradley Chmelka, “Organic-inorganic interactions in the historical pigment Maya Blue”.

Rohit Bhatt, UCSB, Mentor: Vinu Krishnan; PI: Samir Mitrogotri, “Clinical Application of Hydrophobic Drugs in Treating Cancer”.

Dolev Bluvstein, UCSB, Mentor: Amila Ariyaratne; PI: Ania Jayich, “Imaging Gd Spins”.

Colton Bracken, UCSB, Mentor: Rob Levenson; PI: Dan Morse, “Characterizing the assembly of reflectin proteins, the drivers of tunable biophotonics”.

Amanda Caceres, UCSB, Mentor: Martin Kurnik; PI: Kevin Plaxco, “Towards a Quantitative Understanding of How Artificial Materials Affect Biomolecules”.

Deborah Clayton-Warwick, UCSB, Mentor: Lourdes Velazquez; PI: Deborah Fygenson, “Use of nunchuck nanostructures for dynamic DSDNA bend angle measurements by fluorescence microscopy”

Page 37: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 35

Amanda Chron, UCSB, Mentor: Dean Morales; PI: Norbert Reich, “Nanoparticle Mediated Intracellular Delivery of Proteins”

Francis Cunningham, UCSB, Mentor: John Henske; PI: Michelle O'Malley, “Engineered Co-cultures of anaerobic gut fungi and model organisms for biomass degradation”.

Eric Dang, UCSB, Mentor: Clayton Woodcock; PI: Norbert Reich, “Characterization of CcrM and its homologs”.

Joshua De Oliveira, UCSB, Mentor: Stefano Menegatti; PI: Samir Mitragotri, “Next generation conjugates for smart drug delivery”

Dan Michael Devano, UCSB, Mentor and PI: Irene Chen, “The Effect of Confinement on RNA Aptamers”.

Joshua Garcia, UCSB, Mentor: Tyler Brown; PI: Samir Mitragotri, “Nanoparticles as a Vector for Drug Delivery”.

William Groman, UCSB, Mentor: Lourdes Velazquez; PI: Deborah Fygenson “DNA Nunchucks”.

Gabrielle Hammersley, UCSB, Mentor: Andrey Samoshin; PI: Javier de Alaniz, “Synthesis of hindered amines: Copper-mediated radical addition of nitoros compounds”

Chase Elliott Hawes, UCSB, Mentor: Claudio Parolo; PI: Kevin Plaxco, “Optimization of conformational-based electrochemical biosensors”.

Adolfo Hernandez, UCSB, Mentor: Dana Morton; PI: Armand Kuris, “Diverse Parasites of the Senorita Wrasse (Oxyjulis californica) in the Santa Barbara Kelp Forests”

Samuel Holton, UCSB, Mentor: Alex Moreland; PI: Gui Bazan, “Designing conjugated oligoelectrolyte monolayers for increasing the power density of microbial fuel cells”.

Alexander Khechfe, UCSB, Mentor: Ches Upham; PI: Eric McFarland, “Molten Salts for methane pyrolysis”.

Kevin Kochiss, UCSB, Mentor: Samantha McCuskey; PI: Gui Bazan, “Synthesis and characterization of pyrazine linked conjugated polyelectrolyte”.

Stephanie Landeros, UCSB, Mentor: Geoff Lewis; PI: Stephen Fisher, “Effects of Human Retinal Progenitor Cells of Glial and Immune Cell Reactivity in the RCS Rat”

Jason Lipton, UCSB, Mentor: Brian Evanko; PI: Galen Stucky, “Developing an aqueous zinc-bromine battery with a bipolar pouch cell design”.

Marine Minasyan, UCSB, Mentor: Kai Ewert; PI: Cyrus Safinya, “Designing custom novel lipids for gene efficiency”.

Tyler Postle, UCSB, Mentor: Hung Phan; PI: Quyen Nguyen, “Improving mobility of organic field effect transistors (OFETs) through polymer structure design and device engineering”.

Page 38: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 36

Andrea Ramirez, UCSB, Mentor: Emily Wonder; PI: Cyrus Safinya,”The Role of Membrane Hydration in PEGylated Cationic Lipid Vectors for Targeted Gene Delivery”. Anaiancy Ramirez, UCSB, Mentor: Bretton Fletcher; PI: Cyrus Safinya, “The effect of Tau isomers on microtubule stabilization”. Uriel Ramos, UCSB, Mentor: Takako Hirokawa; PI: Clint Schow, “Testing the Chip Design of an Optical Switch”. Christopher Reetz, UCSB, Mentor and PI: Ania Jayich, “Local Cryogenic Nanoscale Magnetic Sensing with Nitrogen Vacancy Centers”. Monica Romelczyk, UCSB, Mentor: Brian Evanko; PI: Martin Moskovits, “Redox-enhanced electrochemical capacitors” Andy Rosales-Elias, UCSB, Mentor and PI: Chandra Krintz, “Implementing machine learning based image recognition for animal detection”. Charlene Salamat, UCSB, Mentor: Cynthia Cooper; PI: Steve Burrato, “Temperature Controlled Electrodeposition for Low Platinum Loading on Proton Exchange”. Cristian Sharma, UCSB, Mentor and PI: Dan Morse, “From squid cells to lasers”. Antonia Sowunmi, UCSB, Mentor: Sara Weinstein; PI: Armand Kuris, “Low temperature tolerance of Ascaris suum eggs” Catrina Wilson, UCSB, Mentor: Vicky Doan-Nguyen; PI: Ram Seshadri, “Unraveling the Mechanism of Transition Metal Sulfide Conversion Electrodes with Local Structure Methods”. Daniel Yur, UCSB, Mentor: Susanna Seppala; PI: Michelle O’Malley, “Characterization of anaerobic gut fungal membrane proteins by heterologous production in Saccharomyces cerevisiae” RET 1 & 2 2015 Elia Avalos, Hueneme High School Mentor: Ryan Barnes Faculty Supervisor: Songi Han “Site specific investigations of protein dynamic transitions using the trp-cage protein.” Erika Alstot, Haydock Intermediate School Mentor: Lesley Chan Faculty Supervisor: Mike Gordon “Bio-inspired photonics: Moth eye based anti-reflective surfaces.” Robert Johnstone Buena High School Mentor: Erin Perry Faculty Supervisor: Michael Chabinyc “Perovskite structured materials for photo- and thermo-electric applications” Susan Valle Saint Bonaventure High School Mentor: Tracy Chuong Faculty Supervisor: Galen Stucky “Development of an accurate assay for disease detection”

Page 39: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 37

Lauren Galvin Santa Barbara High School “Active Learning in Medical Chemistry” Rano Sidhu Rio Mesa High School “Making Invisible Connections Visible” Zachary Moore, Laguna Blanca School “Engineering Amusement” Evaluation and Impact of Education and Outreach Activities Education program staff members are committed to evaluating our programs to assess their impact and effectiveness. Formative assessment is conducted as part of each program, in the form of participant surveys, interviews, and collection of demographic data. In January 2010 the UCSB MRL was selected to participate in Cohort 2 of the CORE (Cornell Office of Research on Evaluation) Netway evaluation project. As part of this project, Education Director Dorothy Pak and Coordinator Julie Standish have been trained in the use of the Netway software, participated in three intensive evaluation training workshops, and developed a comprehensive evaluation plan for the ScienceLine program. We have also been active in promoting cross-site assessment of MRSEC Education programs, including adoption of the URSSA evaluation instrument for our REU programs, long-term involvement in RETNetwork evaluation and support of Prof. Robert Tai’s (University of Virginia) NSF PRIME grant to develop instruments for cross-site assessment of informal science programs. Data was collected from the pilot Art and Energy program at Isla Vista Elementary using Tai’s instrument and will be included in his dataset. Intern Presentations at National Meetings (Interns in bold) Conferences and Awards AlChE: Michael Abramovitch, AlChE, San Francisco, CA, November 11-14, 2016. SCCUR: Amanda Caceres, “Towards a Quantitative Understanding of How Artificial Materials Affect Biomolecules”, Southern California Conference on Undergraduate Research, University of California Riverside, Riverside, CA, November 12, 2016 Chase Elliott Hawes, “Optimization of conformational-based electrochemical biosensors”, Southern California Conference on Undergraduate Research, University of California Riverside, Riverside, CA, November 12, 2016 Alexander Khechfe, “Molten Salts for methane pyrolysis”. Southern California Conference on Undergraduate Research, University of California Riverside, Riverside, CA, November 12, 2016 oSTEM: Sam Alcantar, Out in STEM national conference, Denver, CO, November 11-14, 2016. NILA: Edsel Pereyra, National Institute for Leadership Advancement(NILA) hosted by the Society of Hispanic Professional Engineers (SHPE), Plano, TX, August 3-7, 2016 SACNAS: David Arias Roldan, “Quantification of DNA Origami Purity and Concentration Within Solution”, SACNAS conference, Long Beach, CA, October 13-15, 2016.

Page 40: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 38

Jacobo Pereria-Pacheco, “Assessing the Effects of Nearshore Brushfires on Heavy Metal Concentrations in Mussels near Pitas Point, California”, SACNAS conference, Long Beach, CA, October 13-15, 2016. Andrea Ramirez,”The Role of Membrane Hydration in PEGylated Cationic Lipid Vectors for Targeted Gene Delivery”, SACNAS conference, Long Beach, CA, October 13-15, 2016. Charlene Salamat, “Temperature Controlled Electrodeposition for Low Platinum Loading on Proton Exchange”, SACNAS conference, Long Beach, CA, October 13-15, 2016. Catrina Wilson, “Unraveling the Mechanism of Transition Metal Sulfide Conversion Electrodes with Local Structure Methods”, SACNAS conference, Long Beach, CA, October 13-15, 2016. Poster won the Best Poster Award in Materials. SASE Alex Cano, Society of Asian Scientists and Engineers national meeting, Dallas TX, October 12-16, 2016. WoPhys: Namrata Ramani, “Expanding the voltage window for aqueous electrolytes in electrochemical capacitors.” WoPhys conference, Lincoln NE, October 27-29, 2016. Undergraduate Publications (undergraduate in bold) 1. Banerjee A, Qi JP, Gogoi R, Wong J, Mitragotri S (2016) Role of nanoparticle size, shape and surface

chemistry in oral drug delivery. Journal of Controlled Release 238:176-185 2. Buffon MLC, Laurita G, Verma N, Lamontagne L, Ghadbeigi L, Lloyd DL, Sparks TD, Pollock TM,

Seshadri R (2016) Enhancement of thermoelectric properties in the Nb-Co-Sn half-Heusler/Heusler system through spontaneous inclusion of a coherent second phase. Journal of Applied Physics 120

3. Butala MM, Danks KR, Lumley MA, Zhou SL, Melot BC, Seshadri R (2016) MnO Conversion in Li-Ion Batteries: In Situ Studies and the Role of Mesostructuring. ACS Applied Materials & Interfaces 8:6496-6503

4. Doan-Nguyen VVT, Subrahmanyam KS, Butala MM, Gerbec JA, Islam SM, Kanipe KN, Wilson CE, Balasubramanian M, Wiaderek KM, Borkiewicz OJ, Chapman KW, Chupas PJ, Moskovits M, Dunn BS, Kanatzidis MG, Seshadri R (2016) Molybdenum Polysulfide Chalcogels as High-Capacity, Anion-Redox-Driven Electrode Materials for Li-Ion Batteries. Chemistry of Materials 28:8357-8365

5. Douglas JE, Levin EE, Pollock TM, Castillo JC, Adler P, Felser C, Kramer S, Page KL, Seshadri R (2016) Magnetic hardening and antiferromagnetic/ferromagnetic phase coexistence in Mn1-xFexRu2Sn Heusler solid solutions. Physical Review B 94

6. Mattson KM, Pester CW, Gutekunst WR, Hsueh AT, Discekici EH, Luo YD, Schmidt B, McGrath AJ, Clark PG, Hawker CJ (2016) Metal-Free Removal of Polymer Chain Ends Using Light. Macromolecules 49:8162-8166

7. Pebley AC, Fuks PE, Pollock TM, Gordon MJ (2016) Exchange bias and spin glass behavior in biphasic NiFe2O4/NiO thin films. Journal of Magnetism and Magnetic Materials 419:29-36

8. Pelliccione M, Jenkins A, Ovartchaiyapong P, Reetz C, Emmanouilidou E, Ni N, Jayich ACB (2016) Scanned probe imaging of nanoscale magnetism at cryogenic temperatures with a single-spin quantum sensor. Nature Nanotechnology 11:700-705

9. Poerschke DL, Barth TL, Levi CG (2016) Equilibrium relationships between thermal barrier oxides and silicate melts. Acta Materialia 120:302-314

Page 41: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 39

7. POSTDOCTORAL MENTORING PLAN

The UCSB MRSEC takes the mentoring of postdoctoral researchers very seriously, with the aim of helping them reach their career goals, whether those be in academia, National Laboratories, start-ups or established industry. The UCSB MRSEC sees the training of graduate students and postdoctoral researchers as part of a continuum, and much of the training and mentoring described below equally applies to both groups. Along with pairing postdocs and graduate students, we pair advisors as well, and ensure weekly meetings with all advisors. Prior experience has demonstrated that joint advising/mentoring of postdoctoral researchers creates a productive, fulfilling work environment where researchers feel a shared sense of mission. We have also found that the multiple perspectives provided by multiple advisors has given postdocs a leg up in their job searchrs.

In that vein, we also encourage our postdocs to network, especially via travel to conferences, symposia, and workshops so that they can connect with the appropriate audiences for advancing their career goals. We provide funds and suggest every MRSEC-supported postdoctoral researcher attend at least one major conference (ACS/APS/MRS/Gordon) every year. The UCSB MRSEC has been very successful in using matching grants and other funding sources to award these travel fellowships.

Closer to home, postdocs are invited to speak at seminars and outreach events. They are also involved in planning events, and choosing and inviting speakers to bring to campus. We also offer them opportunities to spend time with faculty candidates as well as visitors from academia, industry and National Labs. Such informal contact with established professionals exposes postdoctoral scholars to multiple careers.

To complement these activities, the Education Program supports postdoctoral students by providing them with more formal personal and professional development opportunities. MRSEC faculty annually host several short (90 minutes to 2 hr.) career-building workshops such as an August 2016 presentation on navigating the transition to a faculty position, led by Seshadri, with Omar Saleh (Fig. 24). The value of these workshops is evidenced by the large numbers of non-MRSEC attendees who usually learn of them by word of mouth or through the UCSB Graduate Division. The student organization, Graduate Students for Diversity in Science, plays an important role in the organization and advertising of these activities.

Campus programs available to postdocs include the Center for Science and Engineering Partnerships Professional Development Series and the UCSB Society of Postdoctoral Scholars, which provides training and development opportunities. UCSB's Graduate Division provides extensive career development and mentoring materials such as Individual Development Plans. The workplace interests of postdoctoral researchers at UCSB and across the University of California system are protected by UAW Local 581, guaranteeing minimum wages and annual raise rates, comprehensive health and benefits plans, AD&D and short-term disability insurance, and voluntary long-term disability insurance.

Fig. 24. Left: UCSB MRSEC affiliate investigator Omar Saleh keeps the audience entertained during a seminar for graduate students and postdoctoral fellows wishing to become independent faculty members (August 2016). Right: Flyer announcing the Fall 2016 seminar.

Page 42: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 40

8. CENTER DIVERSITY – PROGRESS AND PLANS

UCSB MRSEC leadership and members believe inclusiveness and diversity at every stakeholder level is crucial to continued success. The school populations we serve via our K-12 and RET programs are majority Hispanic, and all of the programs described in the previous section consciously engage with such a diverse community. At the undergraduate level, as befits our newly established (2015) status as an HSI, we are proud of the number of URM students who are mentored by our programs, including through our two PREM partnerships with UT El Paso and Jackson State, and an expanded NSF-LSAMP program for which we are the UCSB locus. Furthermore, we encourage URM STEM interns to apply for graduate programs around the nation through career-building activities, potentially helping expand the pipeline. It is notable that 50 of our URM interns who participated between 2011 and 2015 have entered graduate programs.

Going forward, we will work with other MRSEC centers to introduce our interns to graduate opportunities in other MRSEC programs. An example of such a partnership involves showcasing MRSEC research activities, facilities, and opportunities to the broader scientific community through event booths and symposia at national conferences such as SACNAS.

Increased diversity at the level of graduate students and postdoctoral fellows is an important goal of the UCSB MRSEC. At the graduate student level, we have seen significant and sustained increases in the relative number of women students (currently close to 50 %). With regard to URM graduate students, we are beginning to see the results of past efforts, and will build on this momentum. Summer internships, including our programs with our PREM partners, have been particularly successful in increasing the number of URM graduate students: Brian Barraza (Chemistry) and Mayela Aldaz (Materials) from UT El Paso, and Christine Tchounwou (Molecular, Cellular, and Developmental Biology) from JSU were recently admitted to UCSB. We partner closely with UCSB Graduate Division Dean Carol Genetti in her newly launched campus-wide graduate diversity program, which is designed as a series of integrated resources to support students from first point of contact with the campus to recruitment, matriculation, commencement, and beyond. Student-focused programming is complemented by resources for departments and faculty. Seshadri and Shea represent Materials, and Chemistry and Biochemistry respectively, on the Graduate Dean’s Advisory Board on Diversity.

The student-run UCSB MRSEC organization Graduate Students for Diversity in Science (GSDS) sensitizes the community on the need for creating an expanded STEM pipeline at all levels, and serves the secondary role of a student/postdoctoral advisory body. GSDS student leaders have collaborated with other centers to create the Alliance for Diversity in Science and Engineering (ADSE), whose goal is to expand the GSDS insights and practices to a national level, and many of the current ADSE leaders are UCSB MRSEC alumni.

Our efforts on diversity during the past year and during this proposal period have informed our proposed initiatives in the 2016/2017 MRSEC proposal. In particular, the intention is to significantly impact the proportion of women and URM investigators, and to make concrete plans for increasing diversity at the postdoctoral level.

Page 43: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 41

9. KNOWLEDGE TRANSFER TO INDUSTRY AND OTHER SECTORS

The UCSB MRSEC is committed to creating intellectual networks and infrastructure that can benefit workforce preparedness of our students, job creation, industry, and society. Key industry partners UCSB-Mitsubishi Chemical Center for Advanced Materials (now over 15 years old, led by Fredrickson who also coordinates all UCSB MRSEC Industrial Outreach) and the more recently formed Dow Materials Institute at UCSB (led by Hawker) work with the UCSB MRSEC in a number of synergistic ways, and are co-located with the UCSB MRSEC. Examples of the synergies include support for facilities, co-staffing with the MRSEC leading to efficiencies, the provision of graduate fellowships, travel grants, and support to the Graduate Students for Diversity in Science organization. Dow Chemicals has also contributed to improving the laboratory safety culture of the UCSB MRSEC; a number of our students and postdoctoral associates have been trained in safety on-site in Midland, Michigan, and have brought back the safety culture to UCSB.

The Complex Fluids Design Consortium, an Academic-Industry-National Lab partnership that has been in existence for over 14 years, has inspired a new consortium on Soft-Matter Interfaces that aligns with proposed IRG-3 research. The first meeting of this consortium, with UCSB and industry partners, was held on September 19, 2016. Annually, our industrial partners meet with UCSB MRSEC faculty, graduate students, and postdoctoral researchers at a two-day symposium, the Materials Research Outreach Program (MROP), which is held in early February; this event also involves our PREM partners (Fig. 41), and talks appropriate for a general audience are specially advertised, illustrating the integration of all stakeholders at all levels.

The combination of fundamental research challenges with an entrepreneurial, multi-disciplinary environment has inspired MRSEC researchers to drive their research beyond traditional boundaries. The UCSB MRSEC co-sponsors the annual New Venture Competition (NVC) with the Technology Management Program at UCSB, and this has helped change the model of start-ups from a faculty-driven model to one led by former graduate students and postdoctoral fellows. Recent MRSEC-supported start-up companies that have won awards at the NVC include Apeel, Fluency Lighting, Milo Sensors, Next Energy, and Solution Deposition Systems, with application areas ranging from agriculture to energy efficiency to health. The development of efficient polymer functionalization chemistries by Hawker and former MRSEC graduate student Eric Pressly led to the new hair-care start-up Olaplex. Launched in 2014, Olaplex products are currently available in over 100 countries worldwide, and the company employs 50+ people across the US. All of these start-ups continue to make extensive use of the UCSB MRSEC SEF, and have offered their support to our Education and Outreach programs. They also partner with the MRSEC in outreach to the community. A focal point of outreach to industry and to researchers elsewhere are the UCSB MRSEC Shared Experimental Facilities (SEFs) which, in conjunction with the expertise of the Technical Directors (all PhD scientists), are a unique resource that allows our industrial partners to better understand known materials, and to design new ones.

Page 44: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 42

10. INTERNATIONAL ACTIVITIES International Activities (coordinated by Shea): The UCSB MRSEC runs numerous international activities that involve undergraduate and graduate students, postdoctoral fellows, and senior faculty investigators in an integrative and thoughtful manner. The goals are to establish networks and strengthen connections with international IRG affiliates, to leverage research and facilities, and increase the impact of the UCSB MRSEC around the world. In the past year, we have remained focused on our partnerships with Chalmers University of Technology in Göteberg, Sweden, and with the Korea Advanced Institute of Science and Technology in Daejon, Korea (Fig. 25). In addition to scientific exchanges, these efforts include undergraduate internships, and jointly-run workshops and summer schools for graduate students and postdoctoral fellows. Support for undergraduate interns, and for graduate student and postdoctoral researcher travel to partner institutions has also been provided.

Fig. 25. Participants from the joint workshop on Neutrons for KAERI-KAIST-UCSB Workshop on Neutrons for Advanced Materials held at UCSB, May 21 and 22, 2016. KAERI is the Korea Atomic Energy Research Institute and KAIST is the Korea Advanced Institute of Science and Technology.

As with other aspects of the running of the UCSB MRSEC, the International Activities attempt to

integrate as many levels of stakeholders as possible. International internships for undergraduates have been described in Section 6 of this document. Graduate students and postdoctoral fellows play a key role in the successful running of some of the partnerships, and in the organization of conferences such as the one depicted in Fig. 25. These and related meetings also extensively feature graduate student and postdoctoral researcher talks. Indeed, it is a matter of pride that the MRSEC has evolved from a time when such international workshops and partnerships were faculty-only, to being much more inclusive and representative. As one example, PREM partners are increasingly involved in many of the activities.

Page 45: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 43

11. SHARED EXPERIMENTAL AND COMPUTATIONAL FACILITIES The Shared Experimental/Computational Facilities continue to be a key focus of the UCSB MRSEC, offering state-of-the-art materials instrumentation to a wide network of university and industry partners. Maintained and operated by highly qualified technical staff, these facilities continue to offer world-class instrumentation to users locally, nationally, and internationally for the advancement of materials science. In the past year, the MRSEC has specifically supported the expansion of the Materials Research Lab into over 2000 sq ft of additional lab space as the facility for low temperature materials characterization. This facility will house several new pieces of sophisticated instrumentation to add to our current capabilities. Specifically, both the Polymer and TEMPO facilities will benefit through the addition of a new liquid chromatography mass spectrometer (LCMS), high performance liquid chromatograph (HPLC) and a Dynacool 9 Tesla physical property measurement system (PPMS). This instrument will be cryogen-free, and represents one more step in our facilities efforts to decrease our reliance on scarce resources. These instruments will join complementary analytical techniques in near proximity to improve user accessibility. The new research space has been uniquely designed to increase our facilities’ engagement with the greater UCSB community. The exterior is primarily made of glass, thereby allowing passersby an intimate view of the workings of a scientific research lab. Undergraduates will be both intrigued and inspired to gain exposure beyond the classroom and it is our hope to encourage the pursuit of the sciences, and potentially graduate studies, in offering such valuable exposure. An overview of all of the shared experimental facilities is provided below. These are described on the Materials Research Facilities Network (MRFN) site as well.

* Partnered with the California NanoSystems Institute under the rubric Center for Scientific Computing ** TEMPO = Thermal Electronic/Elemental Magnetic Porosity, and Optical *** Partner facility run by the Institute for Terahertz Science and Technology The technical capabilities of the Shared/Experimental Facilities have also significantly expanded to meet the needs of our wide user base. The Computational facilities added new servers to increase their server capacity by 75%. In addition to the aforementioned additions, the Spectroscopy facility installed an

Facility Facility Director

Technical Directors and Staff

Total Users (externals are in parenthesis)

Total Recharged Hours (externals are in parenthesis)

Computation* Frank Brown Dr. Paul Weakliem Nathan Rogers

290 na

Energy Michael Chabinyc

Dr. Jeff Gerbec Dr. Rachel Behrens

20 na

Microscopy Daniel Gianola Dr. Tom Mates Dr. Aidan Taylor Mark Cornish

300 (29) 11,316 (1,428)

Polymer Craig Hawker Dr. Rachel Behrens 140 (16) 6,286 (193) Spectroscopy Songi Han Dr. Jerry Hu

Jaya Nolt Shamon Walker

216 (38) 15,208 (1,699)

TEMPO** Ram Seshadri Dr. Amanda Strom Paige Roberts

198 (19) 12,096 (717)

Terahertz*** Mark Sherwin Dr. Nikolay Agladze 22 (6) 885 (48.5) X-Ray Cyrus Safinya Dr. Youli Li

Miguel Zepeda Philip Kohl

229 (26) 6,316 (663)

Totals 1,415(134) 52,107 (4,748.5 )

Page 46: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 44

impressive nuclear magnetic resonance (NMR) spectrometer, the sensitivity of which will significantly expand the range of materials capable of testing while decreasing sample run time. Three other instruments of note were also added; the Microscopy facility acquired a new scanning electron microscope (SEM), the TEMPO facility updated its thermogravimetric analyzer (TGA), and the X-ray facility obtained a new detector for macromolecular crystallography. The separate facilities summaries follow.

Computation: The MRL’s Computational Facility continues to be co-located and operated synergistically with the California NanoSystems Institute (CNSI) in the Center for Scientific Computing (CSC) (Directors: Prof. Frank Brown, Dr. Paul Weakliem, Nathan Rogers). The CSC served 290 plus users affiliated with over 30 research groups and 80 faculty. Energy: The Energy Facility (Director: Prof. Michael Chabinyc; Lab Managers: Dr. Jeff Gerbec, Dr. Rachel Behrens) continues to expand and develop its capabilities for current and future users. We have acquired a new double wide inert atmosphere glove box for materials processing in the Energy Facility. The glove box includes a spin coater and basic processing equipment for novel solution processable semiconducting materials such as organic metal halides. The Energy Facility currently serves 3 groups in 2 departments and one local start-up company with approximately 900 overall usage hours. Polymer: The Polymer Characterization Facility (Director: Prof. Craig Hawker; Lab Manager: Dr. Rachel Behrens) continues to focus on streamlining current processes to optimize efficiency, reproducibility, and accuracy to serve its 140 trained internal and external users. Currently, the Polymer Facility serves 33 UCSB research groups in 9 departments and 16 off-campus users from both academia and industry. In the past year, the Polymer Characterization Facility has worked with 4 new industrial and 1 new academic contacts and had the pleasure of continuing to work with 4 previously-associated companies and 2 universities and continues its 5 year collaboration with the FDA. Spectroscopy: The Spectroscopy Facility (Director: Prof. Songi Han; Technical Director: Dr. Jerry Hu) continues to keep up with its status as a top-notch shared magnetic resonance facility that offers a broad range of electron and nuclear magnetic resonance instrumentations for the common, as well as expert users. One of the newest additions is a dynamic nuclear polarization instrument operational at 260 GHz that enables surface characterization to ultra-sensitive detection by NMR. This DNP instrument is the first in the nation supported by the NSF for materials and surface characterization, is fully operational and is establishing a broader user base. In the current reporting period, the Spectroscopy Facility has acquired a dual mode resonator for a Bruker EMXplus X-band EPR Spectrometer. This new resonator permits the separation and observation of allowed and forbidden EPR transitions in both perpendicular and parallel modes, and so facilitates the study of anisotropic EPR lineshapes of triplets, biradicals, transition metals and rare earth ions containing "forbidden" fine structures or hyperfine structures. TEMPO: The TEMPO (Thermal Electronic/Elemental Magnetic Porosity Optical) Facility (Director: Prof. Ram Seshadri; Lab Manager: Dr. Amanda Strom) is a shared facility with over 170 on-campus users from more than 51 different groups and 15 different departments or organizations. We also serve 28 off-campus active users from academia and local industry in addition to accepting samples from external users for analysis by TEMPO staff. The 2015-16 year has been one of expansion for the MRL and, in particular, the TEMPO facility with the addition of dedicated space for low-temperature instrumentation. With this addition, the MRL maximized its space-utilization, converting an unused outdoor patio into functional, shared research facility space. In addition to the new Dynacool PPMS, TEMPO also upgraded our thermal analysis capabilities with the purchase of a refurbished Discovery TGA. With this acquisition we have increased our analytical capabilities including High-Resolution TGA, Curie temperature and advanced method programming features. This model further improves TEMPO operations by improving user ease in setting samples through a robotic auto-sampling feature. X-Ray: During the current period, the X-Ray Facility (Director: Prof. Cyrus Safinya; Lab Manager: Dr. Youli Li) served a total of 229 active users with 6316 recharge hours (90% internal, 10% external). This facility operates both commercial and custom developed x-ray diffractometers used by this user base. To further its characterization capability, in the 2016/2017 time period the facility acquired a state-of-art wavelength dispersive x-ray fluorescence (XRF) instrument with mapping capability (Rigaku PrimusIV). This new instrument provides much needed elemental composition analysis capability to the x-ray facility users.

Page 47: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 45

12. ADMINISTRATION AND MANAGEMENT The evolving management structure, manifest in the 2016/2017 MRSEC Proposal, is depicted in the organizational chart shown below (Fig. 26) and includes new leadership (PI and Director Seshadri and Co-PI and Associate Director Jayich), who report to the Dean of Engineering at UCSB. The Dean in turn works in close consultation with the Dean of Science, and the Vice Chancellor for Research to ensure the success of the MRSEC. Current MRSEC PI and Director Hawker will now serve as the coordinator of the SEFs, and will continue his leadership in the Materials Research Facilities Network, which is a partnership of MRSEC SEFs across the nation. Fredrickson, Pak, Read de Alaniz, and Shea are the other senior investigators who comprise the overall leadership team, with responsibilities as listed. The relationships between the main components of the UCSB MRSEC —IRG and Seed research, the SEFs, and Education and Outreach — are indicated, along with the specific leadership and advisory structure.

Fig. 26. The evolving Management Structure of the UCSB MRSEC.

The Executive Committee is an internal body comprising IRG Co-Leaders and all of the individuals listed in the organizational chart. The External Advisory Board (Fig. 27) comprises seven new members: Professors Nitash Balsara (UC Berkeley/LBNL), Dan Frisbie (Minnesota), Ka Yee Lee (Chicago), Heather Maynard (UCLA), Stuart Rowan (Chicago), Pat Woodward (Ohio State), and Dr. Michelle Johannes (Naval Research Lab). Professor Luis Echegoyen, who also directs the PREM at UT El Paso is retained from the previous board. All other members started in late 2015, and have played a key role in IRG selection for this proposal.

Fig. 27. The new External Advisory Board of the UCSB MRSEC: (Clockwise) Nitash Balsara [UC Berkeley]; Luis Echegoyen [UT El Paso]; Dan Frisbie [Minnesota]; Michelle Johannes [Naval Research Lab]; Ka Yee Lee [Chicago]; Heather Maynard [UCLA]; Stuart Rowan [Chicago]; Pat Woodward [Ohio State]

Fig. 28. The new Education Advisory Board of the UCSB MRSEC (Clockwise) Linda Adler-Kassner [Writing Program]; Mario Castellanos [OEP]; Marilyn Garza [Santa Barbara Junior High]; Danielle Harlow [Education]; Paul Leonardi [TMP]; Bridget Lewin [Environmental Studies]; Jon Schuller [ECE]; Kim Yasuda [Art]

The Education and Outreach Program is led by Dr. Dorothy Pak with a team of four part-time coordinators, summing to about 2.5 staff. The newly formed Education/Outreach Advisory Board (Fig. 27) comprises faculty from Santa Barbara Junior High, from UCSB, including the Graduate School of Education, the Writing Program, and the Technology Management Program. The Board provides valuable guidance on a range of issues from K–12 pedagogy, to internship suggestions, to opportunities for outreach to the community, and for graduate student and postdoctoral meta-professional skills training.

Page 48: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 46

13. PLACEMENTS: STUDENTS & POSTDOCTORAL SCHOLARS Graduate Student Placements 2016/17

Bjaalie, Lars PhD Bearing Point, Norway Chung, Peter PhD Postdoc, University of Chicago Douglas, Jason** PhD NIST, NRC Postdoctoral Fellow Gebbie, Matt PhD Postdoc, Stanford University Hogan, Tom PhD Quantum Design Jorgensen, David PhD Honeywell Kanipe, Katherine* PhD Intel Corporation Mattson, Kaila* PhD Dow Chemical Company Miller, Victoria* PhD Asst. Professor, North Carolina State University Myers, Brian PhD Intel Corporation Nguyen, Chi* PhD Academy Professor, West Point Military Academy Nizolek, Tom PhD Los Alamos National Laboratory Oh, Saemi* PhD Clorox Company Ovartchaiyapong, Preeti PhD Asst. Professor, University of Thailand Phan, Hung PhD Postdoc, UC Santa Barbara Rapp, Michael PhD Clorox Corporation Rettberg, Luke PhD Pratt and Whitney Sanoja, Gabriel PhD Postdoc, ESPCI Paris Toumayan, Edward PhD Intel Corporation Treat, Nicolas PhD Milliken & Company

Postdoctoral Scholar Placements 2016/17

Jackson, Wesley Pratt and Whitney Burnett, Les Revolution Medicines Evans, Christopher Asst. Professor, UIUC Wei, Wei* Illumina Corporation Wu, Binghui Asst. Professor, Xiamen University Zhao, Qiang Asst. Professor, Zhejiang University

* Female ** Underrepresented Minority

Page 49: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 47

14 LIST OF MRSEC-SUPPORTED PUBLICATIONS (2016-2017) [Total: 239] IRG-1 [20] a. Primary MRSEC Support that Acknowledge the MRSEC Award DMR-1121053 [7] 1. J. Lawrence, S.-H. Lee, A. Abdilla, M.D. Nothling, J.M. Ren, A.S. Knight, C. Fleischmann, Y. Li, A.S. Abrams, B.V.K.J. Schmidt, M.C. Hawker, L.A. Connal, A.J. McGrath, P.G. Clark, W.R. Gutekunst, C.J. Hawker, “A versatile and scalable strategy to discrete oligomers,” J. Am. Chem. Soc. 138 (2016) 6306-6310. DOI: 10.1021/jacs.6b03127 2. Z.A. Levine, M.V. Rapp, W. Wei, R.G. Mullen, C. Wu, G.H. Zerze, J. Mittal, J.H. Waite, J.N. Israelachvili, J.-E. Shea, “Surface force measurements and simulations of mussel-derived peptide adhesives on wet organic surfaces,” PNAS 113 (2016) 4332-4337. DOI: 10.1073/pnas.1603065113 3. H. Minehara, L.M. Pitet, S. Kim, R.H. Zha, E.W. Meijer, C.J. Hawker, “Branched block copolymers for tuning of morphology and feature size in thin film nanolithography,” Macromolecules 49 (2016) 2318-2326. DOI: 10.1021/acs.macromol.5b02649 4. M.V. Rapp, G.P. Maier, H.A. Dobbs, N.J. Higdon, J.H Waite, A. Butler, J.N. Israelachvili, “Defining the catechol−cation synergy for enhanced wet adhesion to mineral surfaces,” J. Am. Chem. Soc. 138 (2016) 9013-9016. DOI: 10.1021/jacs.6b03453 5. J.H. Waite, “Mussel adhesion – Essential footwork,” J. Exp. Biol. 220 (2017) 517-530. DOI: 10.1242/jeb.134056 6. W. Wei, L. Petrone, Y.P. Tan, H. Cai, J.N. Israelachvili, A. Miserez, J.H. Waite, “An underwater surface-drying peptide inspired by a mussel adhesive protein,” Adv. Funct. Mater. 26 (2016) 3496-3507. DOI: 10.1002/adfm.201600210 7. Q. Zhao, D.W. Lee, B.K. Ahn, S. Seo, Y. Kaufman, J.N. Israelachvili, J.H. Waite, “Underwater contact adhesion and microarchitecture in polyelectrolyte complexes actuated by solvent exchange,” Nat. Mater. 15 (2016) 407-412. DOI: 10.1038/NMAT4539 b. Partial MRSEC Support that Acknowledge the MRSEC Award DMR-1121053 [13] 8. C.-Y. Chiu, H. Wang, H. Phan, K. Shiratori, T.-Q. Nguyen, C.J. Hawker, “Twisted olefinic building blocks for low bandgap polymers in solar cells and ambipolar field-effect transistors,” J. Polym. Sci., Part A: Polym. Chem. 54 (2016) 889-899. DOI: 10.1002/pola.27944 9. E.H. Discekici, S.L. Shankel, A. Anastasaki, B. Oschmann, I-H. Lee, J. Niu, A.J. McGrath, P.G. Clark, D.S. Laitar, J. Read de Alaniz, C.J. Hawker, D.J. Lunn, “Dual-pathway chain-end modification of RAFT polymers using visible light and metal-free conditions,” Chem. Commun. 53 (2017) 1888-1891.

Page 50: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 48

DOI: 10.1039/c6cc08370f 10. N.V. Handa, S. Li, J.A. Gerbec, N. Sumitani, C.J. Hawker, D. Klinger, “Fully aromatic high performance thermoset via sydnone−alkyne cycloaddition,” J. Am. Chem. Soc. 138 (2016) 6400-6403. DOI: 10.1021/jacs.6b03381 11. K.-Y. Huang, C.N. Kingsley, R. Sheil, C.-Y. Cheng, J.C. Bierma, K.W. Roskamp, D. Khago, R.W. Martin, S. Han, “Stability of protein-specific hydration shell on crowding,” J. Am. Chem. Soc. 138 (2016) 5392-5402. DOI: 10.1021/jacs.6b01989 12. K.M. Mattson, C.W. Pester, W.R. Gutekunst, A.T. Hsueh, E.H. Discekici, Y. Luo, B.V.K.J. Schmidt, A.J. McGrath, P.G. Clark, C.J. Hawker, “Metal-free removal of polymer chain ends using light,” Macromolecules 49 (2016) 8162-8166. DOI: 10.1021/acs.macromol.6b01894 13. B. Narupai, J.E. Poelma, C.W. Pester, A.J. McGrath, E.P. Toumayan, Y. Luo, J.W. Kramer, P.G. Clark, P.C. Ray, C.J. Hawker, “Hierarchical comb brush architectures via sequential light-mediated controlled radical polymerizations,” J. Polym. Sci., Part A: Polym. Chem. 54 (2016) 2276-2284. DOI: 10.1002/pola.28128 14. S.C.T. Nicklisch, J.E. Spahn, H. Zhou, C.M. Gruian, J.H. Waite, “Redox capacity of an extracellular matrix protein associated with adhesion in Mytilus californianus,” Biochemistry 55 (2016) 2022-2030. DOI: 10.1021/acs.biochem.6b00044 15. C.W. Pester, B. Narupai, K.M. Mattson, D.P. Bothman, D. Klinger, K.W. Lee, E.H. Discekici, C.J. Hawker, “Engineering surfaces through sequential stop-flow photopatterning,” Adv. Mater. 28 (2016) 9292-9300. DOI: 10.1002/adma.201602900 16. S.O. Poelma, G.L. Burnett, E.H. Discekici, K.M. Mattson, N.J. Treat, Y. Luo, Z.M. Hudson, S.L. Shankel, P.G. Clark, J.W. Kramer, C.J. Hawker, J. Read de Alaniz, “Chemoselective radical dehalogenation and C−C bond formation on aryl halide substrates using organic photoredox catalysts,” J. Org. Chem. 81 (2016) 7155-7160. DOI: 10.1021/acs.joc.6b01034 17. S.O. Poelma, S.S. Oh, S. Helmy, A.S. Knight, G.L. Burnett, H.T. Soh, C.J. Hawker, J. Read de Alaniz, “Controlled drug release to cancer cells from modular one-photon visible light-responsive micellar system,” Chem. Commun. 52 (2016) 10525-10528. DOI: 10.1039/c6cc04127b 18. C.S. Sample, E. Goto, N.V. Handa, Z.A. Page, Y. Luo, C.J. Hawker, “Modular synthesis of asymmetric rylene derivatives,” J. Mater. Chem. C 5 (2017) 1052-1056. DOI: 10.1039/c6tc05139a 19. A.M. Schrader, C-Y. Cheng, J.N. Israelachvili, S. Han, “Communication: Contrasting effects of glycerol and DMSO on lipid membrane surface hydration dynamics and forces,” J. Chem. Phys. 145 (2016) 041101. DOI: 10.1063/1.4959904

Page 51: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 49

20. R. Whitfield, A. Anastasaki, V. Nikolaou, G.R. Jones, N.G. Engelis, E.H. Discekici,C. Fleischmann, J. Willenbacher, C.J. Hawker, D.M. Haddleton, “Universal conditions for the controlled polymerization of acrylates, methacrylates, and styrene via Cu(0)-RDRP,” J. Am. Chem. Soc. 139 (2017) 1003-1010. DOI: 10.1021/jacs.6b11783

IRG-2 [21]

a. Primary MRSEC Support that Acknowledge the MRSEC Award DMR-1121053 [7]

21. L. Bjaalie, A. Azcatl, S. McDonnell, C.R. Freeze, S. Stemmer, R.M. Wallace, C.G. Van de Walle,“Band alignments between SmTiO3, GdTiO3, and SrTiO3,” J. Vac. Sci. Technol. A 34 (2016) 061102. DOI: 10.1116/1.4963833

22. L. Bjaalie, A. Janotti, B. Himmetoglu, C.G. Van de Walle, “Metal versus insulator behavior inultrathin SrTiO3-based heterostructures,” Phys. Rev. B 94 (2016) 035115. DOI: 10.1103/PhysRevB.94.035115

23. L. Bjaalie, A. Janotti, K. Krishnaswamy, C.G. Van de Walle, “Point defects, impurities, and smallhole polarons in GdTiO3,” Phys. Rev. B 93 (2016) 115316. DOI: 10.1103/PhysRevB.93.115316

24. P.G. Moses, A. Janotti, C. Franchini, G. Kresse, C.G. Van de Walle, “Donor defects and smallpolarons on the TiO2(110) surface,” J. Appl. Phys. 119 (2016) 181503. DOI: 10.1063/1.4948239

25. H. Peelaers, C.G. Van de Walle, “Doping of Ga2O3 with transition metals,” Phys. Rev. B 94 (2016)195203. DOI: 10.1103/PhysRevB.94.195203

26. S. Raghavan, J.Y. Zhang, O.F. Shoron, S. Stemmer, “Probing the metal-insulator transition inBaTiO3 by electrostatic doping,” Phys. Rev. Lett. 117 (2016) 037602. DOI: 10.1103/PhysRevLett.117.037602

27. J.-X. Shen, A. Schleife, A. Janotti, C.G. Van de Walle, “Effects of La 5d and 4 f states on theelectronic and optical properties of LaAlO3,” Phys. Rev. B 94 (2016) 205203. DOI: 10.1103/PhysRevB.94.205203

b. Partial MRSEC Support that Acknowledge the MRSEC Award DMR-1121053 [14]

28. G. Ahn, S.J. Song, T. Hogan, S.D. Wilson, S.J. Moon, “Infrared spectroscopic evidences of strongelectronic correlations in (Sr1−xLax)3Ir2O7,” Sci. Rep. 6 (2016) 32632. DOI: 10.1038/srep32632

29. H. Chu, L. Zhao, A. de la Torre, T. Hogan, S.D. Wilson, D. Hsieh, “A charge density wave-likeinstability in a doped spin–orbit-assisted weak Mott insulator,” Nat. Mater. 16 (2017) 200-203. DOI: 10.1038/NMAT4836

30. D. Eiteneer, G.K. Pálsson, S. Nemšák, A.X. Gray, A.M. Kaiser, J. Son, J. LeBeau, G. Conti, A.A.Greer, A. Keqi, A. Rattanachata, A.Y. Saw, A. Bostwick, E. Rotenberg, E.M. Gullikson, S. Ueda, K.

Page 52: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 50

Kobayashi, A. Janotti, C.G. Van de Walle, A. Blanca-Romero, R. Pentcheva, C.M. Schneider, S. Stemmer, C.S. Fadley, “Depth-resolved composition and electronic structure of buried layers and interfaces in a LaNiO3/SrTiO3 superlattice from soft- and hard- X-ray standing-wave angle-resolved photoemission,” J. Electron Spectrosc. Relat. Phenom. 211 (2016) 70-81. DOI: 10.1016/j.elspec.2016.04.008

31. T. Hogan, L. Bjaalie, L. Zhao, C. Belvin, X. Wang, C.G. Van de Walle, D. Hsieh, S.D. Wilson,“Structural investigation of the bilayer iridate Sr3Ir2O7,” Phys. Rev. B 93 (2016) 134110. DOI: 10.1103/PhysRevB.93.134110

32. T. Hogan, R. Dally, M. Upton, J.P. Clancy, K. Finkelstein, Y.-J. Kim, M.J. Graf, S.D. Wilson,“Disordered dimer state in electron-doped Sr3Ir2O7,” Phys. Rev. B 94 (2016) 100401. DOI: 10.1103/PhysRevB.94.100401

33. J.E. Hogan, S.W. Kaun, E. Ahmadi, Y. Oshima, J.S. Speck, “Chlorine-based dry etching of β-Ga2O3,” Semicond. Sci. Technol. 31 (2016) 065006. DOI: 10.1088/0268-1242/31/6/065006

34. J. Iaconis, H. Ishizuka, D.N. Sheng, L. Balents, “Kinetic magnetism at the interface between Mottand band insulators,” Phys. Rev. B 93 (2016) 155144. DOI: 10.1103/PhysRevB.93.155144

35. H. Kim, J.Y. Zhang, S. Raghavan, S. Stemmer, “Direct observation of Sr vacancies in SrTiO3 byquantitative scanning transmission electron microscopy,” Phys. Rev. X 6 (2016) 041063. DOI: 10.1103/PhysRevX.6.041063

36. P.B. Marshall, E. Mikheev, S. Raghavan, S. Stemmer, “Pseudogaps and emergence of coherencein two-dimensional electron liquids in SrTiO3,” Phys. Rev. Lett. 117 (2016) 046402. DOI: 10.1103/PhysRevLett.117.046402

37. S. Nemšák, G. Conti, A.X. Gray, G.K. Pálsson, C. Conlon, D. Eiteneer, A. Keqi, A. Rattanachata,A.Y. Saw, A. Bostwick, L. Moreschini, E. Rotenberg, V.N. Strocov, M. Kobayashi, T. Schmitt, W. Stolte, S. Ueda, K. Kobayashi, A. Gloskovskii, W. Drube, C.A. Jackson, P. Moetakef, A. Janotti, L. Bjaalie, B. Himmetoglu, C.G. Van de Walle, S. Borek, J. Minar, J. Braun, H. Ebert, L. Plucinski, J.B. Kortright, C.M. Schneider, L. Balents, F.M.F. de Groot, S. Stemmer, C.S. Fadley, “Energetic, spatial, and momentum character of the electronic structure at a buried interface: The two-dimensional electron gas between two metal oxides,” Phys. Rev. B 93 (2016) 245103. DOI: 10.1103/PhysRevB.93.245103

38. Y. Oshima, E. Ahmadi, S.C. Badescu, F. Wu, J.S. Speck, “Composition determination of β-(AlxGa1− x )2O3 layers coherently grown on (010) β-Ga2O3 substrates by high-resolution X-ray diffraction,” Appl. Phys. Express 9 (2016) 061102. DOI: 10.7567/APEX.9.061102

39. L. Savary, L. Balents, “Disorder-induced quantum spin liquid in spin ice pyrochlores,” Phys.Rev.Lett. 118 (2017) 087203. DOI: 10.1103/PhysRevLett.118.087203

40. T. Schumann, S. Raghavan, K. Ahadi, H. Kim, S. Stemmer, “Structure and optical band gaps of(Ba,Sr)SnO3 films grown by molecular beam epitaxy,” J. Vac. Sci. Technol. A 34 (2016) 050601.

Page 53: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 51

DOI: 10.1116/1.4959004

41. H.D. Tailor, J.L. Lyons, C.E. Dreyer, A. Janotti, C.G. Van de Walle, “Impact of nitrogen andcarbon on defect equilibrium in ZrO2,” Acta Mater. 117 (2016) 286-292. DOI: 10.1016/j.actamat.2016.07.003

IRG-3 [11]

a. Primary MRSEC Support that Acknowledge the MRSEC Award DMR-1121053 [8]

42. J.D. Bocarsly, E.E. Levin, C.A.C. Garcia, K. Schwennicke, S.D. Wilson, R. Seshadri, “A simplecomputational proxy for screening magnetocaloric compounds,” Chem. Mater. 29 (2017) 1613-1622. DOI: 10.1021/acs.chemmater.6b04729

43. M.L.C. Buffon, G. Laurita, N. Verma, L. Lamontagne, L. Ghadbeigi, D.L. Lloyd, T.D. Sparks,T.M. Pollock, R. Seshadri, “Enhancement of thermoelectric properties in the Nb–Co–Sn half-Heusler/Heusler system through spontaneous inclusion of a coherent second phase,” J. Appl. Phys. 120 (2016) 075104. DOI: 10.1063/1.4961215

44. J.E. Douglas, E.E. Levin, T.M. Pollock, J.C. Castillo, P. Adler, C. Felser, S. Krämer, K.L. Page,R. Seshadri, “Magnetic hardening and antiferromagnetic/ferromagnetic phase coexistence in Mn1−x Fex Ru2 Sn Heusler solid solutions,” Phys. Rev. B 94 (2016) 094412. DOI: 10.1103/PhysRevB.94.094412

45. M.W. Gaultois, A.O. Oliynyk, A. Mar, T.D. Sparks, G.J. Mulholland, B. Meredig, “Perspective:Web-based machine learning models for real-time screening of thermoelectric materials properties,” APL Materials 4 (2016) 053213. DOI: 10.1063/1.4952607

46. A.C. Pebley, P.E. Fuks, T.M. Pollock, M.J. Gordon, “Exchange bias and spin glass behavior inbiphasic NiFe2O4/NiO thin films,” J. Magn. Magn. Mater. 419 (2016) 29-36. DOI: 10.1016/j.jmmm.2016.06.009

47. R. Seshadri, T.D. Sparks, “Perspective: Interactive material property databases throughaggregation of literature data,” APL Mater. 4 (2016) 053206. DOI: 10.1063/1.4944682

48. N. Verma, J.E. Douglas, S. Krämer, T.M. Pollock, R. Seshadri, C.G. Levi, “Microstructureevolution of biphasic TiNi1+xSn thermoelectric materials,” Metall. and Mater. Trans. A 47A (2016) 4116. DOI: 10.1007/s11661-016-3549-9

49. A.-M. Zieschang, J.D. Bocarsly, M. Dürrschnabel, L. Molina-Luna, H.-J. Kleebe, R. Seshadri,B. Albert, “Nanoscale iron nitride, ε-Fe3N: Preparation from liquid ammonia and magnetic properties,” Chem. Mater. 29 (2017) 621-628. DOI: 10.1021/acs.chemmater.6b04088

b. Partial MRSEC Support that Acknowledge the MRSEC Award DMR-1121053 [3]

Page 54: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 52

50. M.P. Echlin, M.S. Titus, M. Straw, P. Gumbsch, T.M. Pollock, “Materials response to glancingincidence femtosecond laser ablation,” Acta Mater. 124 (2017) 37-46. DOI: 10.1016/j.actamat.2016.10.055

51. D.H. Fabini, G. Laurita, J.S. Bechtel, C.C. Stoumpos, H.A. Evans, A.G. Kontos, Y.S. Raptis,P. Falaras, A. Van der Ven, M.G. Kanatzidis, R. Seshadri, “Dynamic stereochemical activity of the Sn2+ lone pair in perovskite CsSnBr3,” J. Am. Chem. Soc. 138 (2016) 11820-11832. DOI: 10.1021/jacs.6b06287

52. J. Hill, G. Mulholland, K. Persson, R. Seshadri, C. Wolverton, B. Meredig, “Materials sciencewith large-scale data and informatics: Unlocking new opportunities,” MRS Bulletin 41 (2016) 399-409. DOI: 10.1557/mrs.2016.93

SEED [7]

a. Primary MRSEC Support that Acknowledge the MRSEC Award DMR-1121053 [1]

53. C.M. Evans, C.R. Bridges, G.E. Sanoja, J. Bartels, R.A. Segalman, “Role of tethered ion placementon polymerized ionic liquid structure and conductivity: Pendant versus backbone charge placement,” ACS Macro Lett. 5 (2016) 925-930. DOI: 10.1021/acsmacrolett.6b00534

b. Partial MRSEC Support that Acknowledge the MRSEC Award DMR-1121053 [6]

54. G.L. Burnett, J.C. Rohanna, S. Rosenberg, A.K. Schultz, J. Read de Alaniz, “Determination ofmethylene bridge crosslinking in chloromethylated PS-DVB resins,” J. Polym. Sci. Part A: Polym. Chem. 54 (2016)1955-1960. DOI: 10.1002/pola.28054

55. S. Das, B. H. Lee, R.T. H. Linstadt, K. Cunha, Y. Li, Y. Kaufman, Z.A. Levine, B.H. Lipshutz,R.D. Lins, J.-E. Shea, A.J. Heeger, B.K. Ahn, “Molecularly smooth self-assembled monolayer for high-mobility organic field-effect transistors,” Nano Lett. 16 (2016) 6709-6715. DOI: 10.1021/acs.nanolett.6b03860

56. M.E. Helgeson, “Colloidal behavior of nanoemulsions: Interactions, structure, and rheology,”Curr. Opin. Colloid Interface Sci. 25 (2016) 39-50. DOI: 10.1016/j.cocis.2016.06.006

57. J.R. Hemmer, S.O. Poelma, N. Treat, Z.A. Page, N.D. Dolinski, Y.J. Diaz, W. Tomlinson,K.D. Clark, J.P. Hooper, C.J. Hawker, J. Read de Alaniz, “Tunable visible and near infrared photoswitches,” J. Am. Chem. Soc. 138 (2016) 13960-13966. DOI: 10.1021/jacs.6b07434

58. K.N. Kanipe, P.P.F. Chidester, G.D. Stucky, M. Moskovits, “Large format surface-enhancedRaman spectroscopy substrate optimized for enhancement and uniformity,” ACS Nano 10 (2016) 7566-7571. DOI: 10.1021/acsnano.6b02564

Page 55: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 53

59. B. Wu, J. Lee, S. Mubeen, Y-S. Jun, G.D. Stucky, M. Moskovits, “Plasmon-mediatedphotocatalytic decomposition of formic acid on palladium nanostructures,” Adv. Opt. Mater. 4 (2016) 1041-1046. DOI: 10.1002/adom.201600055

SHARED FACILITIES [180]

60. A.S. Adeleye, A.A. Keller, “Interactions between algal extracellular polymeric substances andcommercial TiO2 nanoparticles in aqueous media,” Environ. Sci. Technol. 50 (2016) 12258-12265. DOI: 10.1021/acs.est.6b03684

61. A.S. Adeleye, E.A. Oranu, M. Tao, A.A. Keller, “Release and detection of nanosized copper froma commercial antifouling paint,” Water Res. 102 (2016) 374-382. DOI: 10.1016/j.watres.2016.06.056

62. A.S. Adeleye, L.M. Stevenson, Y. Su, R.M. Nisbet, Y. Zhang, A.A. Keller, “Influence ofphytoplankton on fate and effects of modified zerovalent iron nanoparticles,” Environ. Sci. Technol. 50 (2016) 5597-5605. DOI: 10.1021/acs.est.5b06251

63. V. Agarwal, H. Metiu, “Oxygen vacancy formation on α-MoO3 slabs and ribbons,” J. Phys. Chem.C 120 (2016) 19252-19264. DOI: 10.1021/acs.jpcc.6b06589

64. K. Ahadi, O.F. Shoron, P.B. Marshall, E. Mikheev, S. Stemmer, “Electric field effect near themetal-insulator transition of a two-dimensional electron system in SrTiO3,” Appl. Phys. Lett. 110 (2017) 062104. DOI: 10.1063/1.4975806

65. E. Ahmadi, Y. Oshima, F. Wu, J.S. Speck, “Schottky barrier height of Ni to β-(AlxGa1−x)2O3 withdifferent compositions grown by plasma-assisted molecular beam epitaxy,” Semicond. Sci. Technol. 32 (2017) 035004. DOI: 10.1088/1361-6641/aa53a7

66. A. Anastasaki, J. Willenbacher, C. Fleischmann, W.R. Gutekunst, C.J. Hawker, “End groupmodification of poly(acrylates) obtained via ATRP: A user guide,” Polym. Chem. 8 (2017) 689-697. DOI: 10.1039/c6py01993e

67. A. Banerjee, J. Qi, R. Gogoi, J. Wong, S. Mitragotri, “Role of nanoparticle size, shape and surfacechemistry in oral drug delivery,” J. Controlled Release 238 (2016) 176-185. DOI: 10.1016/j.jconrel.2016.07.051

68. A. Banerjee, I. Williams, R.N. Azevedo, M.E. Helgeson, T.M. Squires, “Soluto-inertialphenomena: Designing long-range, long-lasting, surface-specific interactions in suspensions,” PNAS 113 (2016) 8612-8617. DOI: 10.1073/pnas.1604743113

69. J.H. Bannock, N.D. Treat, M. Chabinyc, N. Stingelin, M. Heeney, J.C. de Mello, “The influenceof polymer purification on the efficiency of poly(3-hexylthiophene): Fullerene organic solar cells,”

Page 56: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 54

Sci. Rep. 6 (2016) 23651. DOI: 10.1038/srep23651

70. J.A. Barrett, Y. Gao, C.M. Bernt, M. Chui, A.T. Tran, M.B. Foston, P.C. Ford, “Enhancingaromatic production from reductive lignin disassembly: In situ O-methylation of phenolic intermediates,” ACS Sustain. Chem. Eng. 4 (2016) 6877-6886. DOI: 10.1021/acssuschemeng.6b01827

71. C.M. Bates, F.S. Bates, “50th Anniversary Perspective: Block Polymers - Pure Potential,”Macromolecules 50 (2017) 3-22. DOI: 10.1021/acs.macromol.6b02355

72. J.S. Bechtel, R. Seshadri, A. Van der Ven, “Energy landscape of molecular motion in cubicmethylammonium lead iodide from first-principles,” J. Phys. Chem. C 120 (2016) 12403-12410. DOI: 10.1021/acs.jpcc.6b03570

73. J. Botana, J. Brgoch, C. Hou, M. Miao, “Iodine anions beyond −1: Formation of LinI (n = 2−5) andits interaction with quasiatoms,” Inorg. Chem. 55 (2016) 9377-9382. DOI: 10.1021/acs.inorgchem.6b01561

74. L.T. Brady, W. van Dam, “Quantum Monte Carlo simulations of tunneling in quantum adiabaticoptimization,” Phys. Rev. A 93 (2016) 032304. DOI: 10.1103/PhysRevA.93.032304

75. M.A. Brady, S.-Y. Ku, L.A. Perez, J.E. Cochran, K. Schmidt, T.M. Weiss, M.F. Toney, H. Ade,A. Hexemer, C. Wang, C.J. Hawker, E.J. Kramer, M.L. Chabinyc, “Role of solution structure in self-assembly of conjugated block copolymer thin films,” Macromolecules 49 (2016) 8187-8197. DOI: 10.1021/acs.macromol.6b01686

76. C.R. Bridges, M.J. Ford, B.C. Popere, G.C. Bazan, R.A. Segalman, “Formation and structure oflyotropic liquid crystalline mesophases in donor-acceptor semiconducting polymers,” Macromolecules 49 (2016) 7220-7229. DOI: 10.1021/acs.macromol.6b01650

77. S.J. Brown, R.A. Schlitz, M.L. Chabinyc, J.A. Schuller, “Morphology-dependent opticalanisotropies in the n-type polymer P(NDI2OD-T2),” Phys. Rev. B 94 (2016) 165105. DOI: 10.1103/PhysRevB.94.165105

78. N.A. Butakov, J.A. Schuller, “Designing multipolar resonances in dielectric metamaterials,” Sci.Rep. 6 (2016) 38487. DOI: 10.1038/srep38487

79. M.M. Butala, K.R. Danks, M.A. Lumley, S. Zhou, B.C. Melot, R. Seshadri, “MnO conversion inLi-Ion batteries: In situ studies and the role of mesostructuring,” ACS Appl. Mater. Interfaces 8 (2016) 6496-6503. DOI: 10.1021/acsami.5b12840

80. G. Calusine, A. Politi, D.D. Awschalom, “Cavity-enhanced measurements of defect spins in siliconcarbide,” Phys. Rev. Appl. 6 (2016) 014019. DOI: 10.1103/PhysRevApplied.6.014019

Page 57: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 55

81. K.M. Camacho, S. Menegatti, D.R. Vogus, A. Pusuluri, Z. Fuchs, M. Jarvis, M. Zakrewsky,M.A. Evans, R. Chen, S. Mitragotri, “DAFODIL: A novel liposome-encapsulated synergistic combination of doxorubicin and 5FU for low dose chemotherapy,” J. Control. Release 229 (2016) 154-162. DOI: 10.1016/j.jconrel.2016.03.027

82. C.L. Carpenter, K.T. Delaney, G.H. Fredrickson, “Directed self-assembly of diblock copolymersin multi-VIA configurations: Effect of chemopatterned substrates on defectivity,” Proc. SPIE 9779, Advances in Patterning Materials and Processes XXXIII, 97791E (March 21, 2016). Edited by C.K. Hohle and T.R. Younkin, San Jose, California. DOI: 10.1117/12.2218644

83. D. Chang, A. Van der Ven, “Li intercalation mechanisms in CaTi5O11, a bronze-B derivedcompound,” Phys. Chem. Chem. Phys. 18 (2016) 32042-32049. DOI: 10.1039/c6cp05905h

84. W.B. Chang, H. Fang, J. Liu, C.M. Evans, B. Russ, B.C. Popere, S.N. Patel, M.L. Chabinyc, R.A. Segalman, “Electrochemical effects in thermoelectric polymers,” ACS Macro Lett. 5 (2016) 455-459. DOI: 10.1021/acsmacrolett.6b00054

85. M.-H. Chen, J.C. Thomas, A.R. Natarajan, A. Van der Ven, “Effects of strain on the stability oftetragonal ZrO2,” Phys. Rev. B 94 (2016) 054108. DOI: 10.1103/PhysRevB.94.054108

86. X. Chen, S.D. Wilson, “Structural evolution and electronic properties of (Sr1−xCax)2−yIrO4+z spin-orbit-assisted insulators,” Phys. Rev. B 94 (2016) 195115. DOI: 10.1103/PhysRevB.94.195115

87. H.-Y. Cheng, J. Zhao, J. Sampson, M.J. Irwin, A. Jaleel, Y. Lu, Y. Xie, “LAP: Loop-block awareinclusion properties for energy-efficient asymmetric last level caches,” 2016 ACM/IEEE 43rd Annual Intl. Symposium on Computer Architecture (ISCA), (2016) 103-114. DOI: 10.1109/ISCA.2016.19

88. M.S.B. Coleman, I. Kotko, O. Blaes, J.-P. Lasota, S. Hirose, “Dwarf nova outbursts withmagnetorotational turbulence,” Mon. Not. R. Astron. Soc. 462 (2016) 3710-3726. DOI: 10.1093/mnras/stw1908

89. R.R. Collino, T.R. Ray, R.C. Fleming, J.D. Cornell, B.G. Compton, M.R. Begley, “Deposition ofordered two-phase materials using microfluidic print nozzles with acoustic focusing,” Extreme Mech. Lett. 8 (2016) 96-106. In Special Issue: Nanomechanics: Bridging Spatial and Temporal Scales. Edited by Y. Zhu, D. Gianola and T. Zhu. DOI: 10.1016/j.eml.2016.04.003

90. J.R. Conway, A.A. Keller, “Gravity-driven transport of three engineered nanomaterials inunsaturated soils and their effects on soil pH and nutrient release,” Water Res. 98 (2016) 250-260. DOI: 10.1016/j.watres.2016.04.021

91. A.W. Cook, T.-A.D. Nguyen, W.R. Buratto, G. Wu, T.W. Hayton, “Synthesis, characterization,and reactivity of the group 11 hydrido clusters [Ag6H4(dppm)4(OAc)2] and [Cu3H(dppm)3(OAc)2],” Inorg. Chem. 55 (2016) 12435-12440. DOI: 10.1021/acs.inorgchem.6b02385

Page 58: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 56

92. C. Cozzan, M.J. Brady, N. O’Dea, E.E. Levin, S. Nakamura, S.P. DenBaars, R. Seshadri,“Monolithic translucent BaMgAl10O17:Eu2+ phosphors for laser-driven solid state lighting,” AIP Adv. 6 (2016) 105005. DOI: 10.1063/1.4964925

93. C. Cozzan, K.J. Griffith, G. Laurita, J.G. Hu, C.P. Grey, R. Seshadri, “Structural evolution andatom clustering in β-SiAlON: β-Si6–zAlzOzN8–z,” Inorg. Chem. 56 (2017) 2153-2158. DOI: 10.1021/acs.inorgchem.6b02780

94. R. Dally, R.J. Clément, R. Chisnell, S. Taylor, M. Butala, V. Doan-Nguyen, M. Balasubramanian,J.W. Lynn, C.P. Grey, S.D. Wilson, “Floating zone growth of α-Na0.90MnO2 single crystals,” J. Cryst. Growth 459 (2017) 203-208. DOI: 10.1016/j.jcrysgro.2016.12.010

95. R.A. DeCrescent, S.J. Brown, R.A. Schlitz, M.L. Chabinyc, J.A. Schuller, “Model-blindcharacterization of thin-film optical constants with momentum-resolved reflectometry,” Opt. Express 24 (2016) 28842. DOI: 10.1364/OE.24.028842

96. J. Deek, P.J. Chung, C.R. Safinya, “Neurofilament networks: Salt-responsive hydrogels withsidearm-dependent phase behavior,” Biochim. Biophys. Acta 1860 (2016) 1560-1569. DOI: 10.1016/j.bbagen.2016.03.018

97. K.T. Delaney, G.H. Fredrickson, “Recent developments in fully fluctuating field-theoreticsimulations of polymer melts and solutions,” J. Phys. Chem. B 120 (2016) 7615-7634. DOI: 10.1021/acs.jpcb.6b05704

98. R. Delgadillo, J. Lu, X. Yang, “Gauge-invariant frozen Gaussian approximation method for theSchrödinger equation with periodic potentials,” SIAM J. Sci. Comput. 38 (2016) A2440-A2463. DOI: 10.1137/15M1040384

99. V.V.T. Doan-Nguyen, K.S. Subrahmanyam, M.M. Butala, J.A. Gerbec, S.M. Islam, K.N. Kanipe,C.E. Wilson, M. Balasubramanian, K.M. Wiaderek, O.J. Borkiewicz, K.W. Chapman, P.J. Chupas, M. Moskovits, B.S. Dunn, M.G. Kanatzidis, R. Seshadri, “Molybdenum polysulfide chalcogels as high-capacity, anion-redox-driven electrode materials for Li-Ion batteries,” Chem. Mater. 28 (2016) 8357-8365. DOI: 10.1021/acs.chemmater.6b03656

100. S.H. Donaldson, Jr., J.P. Jahnke, R.J. Messinger, Å. Östlund, D. Uhrig, J.N. Israelachvili, B.F. Chmelka, “Correlated diffusivities, solubilities, and hydrophobic interactions in ternary polydimethylsiloxane-water-tetrahydrofuran mixtures,” Macromolecules 49 (2016) 6910-6917. DOI: 10.1021/acs.macromol.6b01514

101. C.E. Dreyer, A. Janotti, C.G. Van de Walle, D. Vanderbilt, “Correct implementation of polarization constants in wurtzite materials and impact on III-nitrides,” Phys. Rev. X 6 (2016) 021038. DOI: 10.1103/PhysRevX.6.021038

102. H.A. Evans, J.G. Labram, S.R. Smock, G. Wu, M.L. Chabinyc, R. Seshadri, F. Wudl, “Mono- and mixed-valence tetrathiafulvalene semiconductors (TTF)BiI4 and (TTF)4BiI6 with 1D and 0D bismuth-iodide networks,” Inorg. Chem. 56 (2017) 395-401. DOI: 10.1021/acs.inorgchem.6b02287

Page 59: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 57

103. H.A. Evans, A.J. Lehner, J.G. Labram, D.H. Fabini, O. Barreda, S.R. Smock, G. Wu, M.L. Chabinyc, R. Seshadri, F. Wudl, “(TTF)Pb2I5: A radical cation-stabilized hybrid lead iodide with synergistic optoelectronic signatures,” Chem. Mater. 28 (2016) 3607-3611. DOI: 10.1021/acs.chemmater.6b00633

104. K.K. Ewert, V.R. Kotamraju, R.N. Majzoub, V.M. Steffes, E.A. Wonder, T. Teesalu, E. Ruoslahti, C.R. Safinya, “Synthesis of linear and cyclic peptide–PEG–lipids for stabilization and targeting of cationic liposome–DNA complexes,” Bioorg. Med. Chem. Lett. 26 (2016) 1618-1623. DOI: 10.1016/j.bmcl.2016.01.079

105. D.H. Fabini, J.G. Labram, A.J. Lehner, J.S. Bechtel, H.A. Evans, A. Van der Ven, F. Wudl, M.L. Chabinyc, R. Seshadri, “Main-group halide semiconductors derived from perovskite: Distinguishing chemical, structural, and electronic aspects,” Inorg. Chem. 56 (2017) 11-25. DOI: 10.1021/acs.inorgchem.6b01539

106. D.H. Fabini, C.C. Stoumpos, G. Laurita, A. Kaltzoglou, A.G. Kontos, P. Falaras, M.G. Kanatzidis, R. Seshadri, “Reentrant structural and optical properties and large positive thermal expansion in perovskite formamidinium lead iodide,” Angew. Chem. Int. Ed. 55 (2016) 15392-15396. DOI: 10.1002/anie.201609538

107. M.J. Ford, M. Wang, H. Phan, T.-Q. Nguyen, G.C. Bazan, “Fullerene additives convert ambipolar transport to p-type transport while improving the operational stability of organic thin film transistors,” Adv. Funct. Mater. 26 (2016) 4472-4480. DOI: 10.1002/adfm.201601294

108. C.R. Freeze, S. Stemmer, “Role of film stoichiometry and interface quality in the performance of (Ba,Sr)TiO3 tunable capacitors with high figures of merit,” Appl. Phys. Lett. 109 (2016) 192904. DOI: 10.1063/1.4967374

109. C. Freysoldt, B. Lange, J. Neugebauer, Q. Yan, J.L. Lyons, A. Janotti, C.G. Van de Walle, “Electron and chemical reservoir corrections for point-defect formation energies,” Phys. Rev. B 93 (2016) 165206. DOI: 10.1103/PhysRevB.93.165206

110. S.L. Fronk, Y. Shi, M. Siefrid, C.-K. Mai, C. McDowell, G.C. Bazan, “Chiroptical properties of a benzotriazole−thiophene copolymer bearing chiral ethylhexyl side chains,” Macromolecules 49 (2016) 9301-9308. DOI: 10.1021/acs.macromol.6b02229

111. S.L. Fronk, M. Wang, M. Ford, J. Coughlin, C.-K. Mai, G.C. Bazan, “Effect of chiral 2-ethylhexyl side chains on chiroptical properties of the narrow bandgap conjugated polymers PCPDTBT and PCDTPT,” Chem. Sci. 7 (2016) 5313. DOI: 10.1039/c6sc00908e

112. J.M. Frostad, A. Paul, L.G. Leal, “Coalescence of droplets due to a constant force interaction in a quiescent viscous fluid,” Phys. Rev. Fluids 1 (2016) 033904. DOI: 10.1103/PhysRevFluids.1.033904

Page 60: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 58

113. A. Gallo, A. Fong, K.C. Szeto, J. Rieb, L. Delevoye, R.M. Gauvin, M. Taoufik, B. Peters, S.L. Scott, “Ligand exchange-mediated activation and stabilization of a re-based olefin metathesis catalyst by chlorinated alumina,” J. Am. Chem. Soc. 138 (2016) 12935-12947. DOI: 10.1021/jacs.6b06953

114. E.S. Garcia, C.L. Tague, J.S. Choate, “Uncertainty in carbon allocation strategy and ecophysiological parameterization influences on carbon and streamflow estimates for two western US forested watersheds,” Ecol. Model. 342 (2016) 19-33. DOI: 10.1016/j.ecolmodel.2016.09.021

115. J.G. Goiri, A. Van der Ven, “Phase and structural stability in Ni-Al systems from first principles,” Phys. Rev. B 94 (2016) 094111. DOI: 10.1103/PhysRevB.94.094111

116. S. Griffiths, S. Pimputkar, J.S. Speck, S. Nakamura, “On the solubility of gallium nitride in supercritical ammonia–sodium solutions,” J. Cryst. Growth 456 (2016) 5-14. DOI: 10.1016/j.jcrysgro.2016.08.041

117. J.K. Harada, L. Balhorn, J. Hazi, M.C. Kemei, R. Seshadri, “Magnetodielectric coupling in the ilmenites M TiO3(M = Co, Ni),” Phys. Rev. B 93 (2016) 104404. DOI: 10.1103/PhysRevB.93.104404

118. A.J. Hauser, E. Mikheev, A.P. Kajdos, A. Janotti, “Small polaron-related recombination in BaxSr1-

xTiO3 thin films by cathodoluminescence spectroscopy,” Appl. Phys. Lett. 108 (2016) 102901. DOI: 10.1063/1.4943191

119. K. Hestroffer, C. Lund, H. Li, S. Keller, J.S. Speck, U.K. Mishra, “Plasma-assisted molecular beam epitaxy growth diagram of InGaN on (0001) GaN for the optimized synthesis of InGaN compositional grades,” Phys. Status Solidi B 253 (2016) 626-629. DOI: 10.1002/pssb.201552550

120. B. Himmetoglu, “Tree based machine learning framework for predicting ground state energies of molecules,” J. Chem. Phys. 145 (2016) 134101. DOI: 10.1063/1.4964093

121. C. Huang, H.H. Kristoffersen, X.-Q. Gong, H. Metiu, “Reactions of molten Lil with I2, H2O, and O2 relevant to halogen-mediated oxidative dehydrogenation of alkanes,” J. Phys. Chem. C 120 (2016) 4931-4936. DOI: 10.1021/acs.jpcc.5b12336

122. K.-Y. Huang, H.Y. Yoo, YS. Jho, S. Han, D.S. Hwang, “Bicontinuous fluid structure with low cohesive energy: Molecular basis for exceptionally low interfacial tension of complex coacervate fluids,” ACS Nano 10 (2016) 5051-5062. DOI: 10.1021/acsnano.5b07787

123. Y. Huang, A.N. Fulton, A.A. Keller, “Optimization of porous structure of superparamagnetic nanoparticle adsorbents for higher and faster removal of emerging organic contaminants and PAHs,” Environ. Sci.: Water Res. Technol. 2 (2016) 521-528. DOI: 10.1039/c6ew00066e

Page 61: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 59

124. Y. Huang, A.N. Fulton, A.A. Keller, “Simultaneous removal of PAHs and metal contaminants from water using magnetic nanoparticle adsorbents,” Sci. Total Environ. 571 (2016) 1029-1036. DOI: 10.1016/j.scitotenv.2016.07.093

125. Y. Huang, A.A. Keller, “Isothermal titration microcalorimetry to determine the thermodynamics of metal ion removal by magnetic nanoparticle sorbents,” Environ. Sci.: Nano 3 (2016) 1206. DOI: 10.1039/c6en00227g

126. K. Hyatt, J.R. Garrison, A.C. Potter, B. Bauer, “Many-body localization in the presence of a small bath,” Phys. Rev. B 95 (2017) 035132. DOI: 10.1103/PhysRevB.95.035132

127. P.P. Iyer, M. Pendharkar, J.A. Schuller, “Electrically reconfigurable metasurfaces using heterojunction resonators,” Adv. Opt. Mater. 4 (2016) 1582-1588. DOI: 10.1002/adom.201600297

128. D.R. Jacobson, O.A. Saleh, “Quantifying the ion atmosphere of unfolded, single-stranded nucleic acids using equilibrium dialysis and single-molecule methods,” Nucl. Acids Res. 44 (2016) 3763-3771. DOI: 10.1093/nar/gkw196

129. J.J. Jasieniak, N.D. Treat, C.R. McNeill, B.J. Tremolet de Villers, E. Della Gaspera, M.L. Chabinyc, “Interfacial characteristics of efficient bulk heterojunction solar cells fabricated on MoOx anode interlayers,” Adv. Mater. 28 (2016) 3944-3951. DOI: 10.1002/adma.201503309

130. YS. Jho, H.Y. Yoo, Y. Lin, S. Han, D.S. Hwang, “Molecular and structural basis of low interfacial energy of complex coacervates in water,” Adv. Colloid Interface Sci. 239 (2017) 61-73. In Special Issue: Complex Coacervation: Principles and Applications. Edited by P. Dubin, S. Perry and Y. Xu. DOI: 10.1016/j.cis.2016.07.003

131. K.M. Johnson, G.E. Hofmann, “A transcriptome resource for the Antarctic pteropod Limacina helicina Antarctica,” Mar. Genom. 28 (2016) 25-28. DOI: 10.1016/j.margen.2016.04.002

132. D.J. Jorgensen, A. Suzuki, D.M. Lipkin, T.M. Pollock, “Bond coatings with high rumpling resistance: Design and characterization,” Surf. Coat. Technol. 300 (2016) 25-34. DOI: 10.1016/j.surfcoat.2016.05.002

133. M.N. Joswiak, R. Do, M.F. Doherty, B. Peters, “Energetic and entropic components of the Tolman length for mW and TIP4P/2005 water nanodroplets,” J. Chem. Phys. 145 (2016) 204703. DOI: 10.1063/1.4967875

134. M.P. Keh, L.G. Leal, “Adhesion and detachment of a capsule in axisymmetric flow,” Phys. Rev. Fluids 1 (2016) 013201. DOI: 10.1103/PhysRevFluids.1.013201

135. B. Kim, T.D. Do, E.Y. Hayden, D.B. Teplow, M.T. Bowers, J.-E. Shea, “Aggregation of chameleon peptides: Implications of α-helicity in fibril formation,” J. Phys. Chem. B 120 (2016) 5874-5883. DOI: 10.1021/acs.jpcb.6b00830

Page 62: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 60

136. J. Kim, M.E. Helgeson, “Shear-induced clustering of Brownian colloids in associative polymer networks at moderate Péclet number,” Phys. Rev. Fluids 1 (2016) 043302. DOI: 10.1103/PhysRevFluids.1.043302

137. S. Kim, W. Li, G.H. Fredrickson, C.J. Hawker, E.J. Kramer, “Order–disorder transition in thin films of horizontally-oriented cylinder-forming block copolymers: Thermal fluctuations vs. preferential wetting,” Soft Matter 12 (2016) 5915-5925. DOI: 10.1039/c6sm00739b

138. N.D. Kirchhofer, Z.D. Rengert, F.W. Dahlquist, T.-Q. Nguyen, G.C. Bazan, “A ferrocene-based conjugated oligoelectrolyte catalyzes bacterial electrode respiration,” Chem 2 (2017) 240-257. DOI: 10.1016/j.chempr.2017.01.001

139. M. Kjaergaard, F. Nichele, H.J. Suominen, M.P. Nowak, M. Wimmer, A.R. Akhmerov, J.A. Folk, K. Flensberg, J. Shabani, C.J. Palmstrøm, C.M. Marcus, “Quantized conductance doubling and hard gap in a two-dimensional semiconductor–superconductor heterostructure,” Nature Commun. 7 (2016) 12841. DOI: 10.1038/ncomms12841

140. S.J. Kowsz, C.D. Pynn, S.H. Oh, R.M. Farrell, S.P. DenBaars, S. Nakamura, “Using band engineering to tailor the emission spectra of trichromatic semipolar InGaN light-emitting diodes for phosphor-free polarized white light emission,” J. Appl. Phys. 120 (2016) 033102. DOI: 10.1063/1.4958308

141. H.H. Kristoffersen, H. Metiu, “Interaction between monomeric vanadium oxide clusters supported on titania and its influence on their reactivity,” J. Phys. Chem. C 120 (2016) 13610-13621. DOI: 10.1021/acs.jpcc.6b04216

142. H.H. Kristoffersen, H. Metiu, “Structure and oxidizing power of single layer a-V2O5,” Top Catal. 59 (2016) 809-816. DOI: 10.1007/s11244-016-0553-7

143. L.Y. Kuritzky, D.L. Becerra, A. Saud Abbas, J. Nedy, S. Nakamura, S.P. DenBaars, D.A. Cohen, “Chemically assisted ion beam etching of laser diode facets on nonpolar and semipolar orientations of GaN,” Semicond. Sci. Technol. 31 (2016) 075008. DOI: 10.1088/0268-1242/31/7/075008

144. E.C.H. Kyle, S.W. Kaun, F. Wu, B. Bonef, J.S. Speck, “High indium content homogenous InAlN layers grown by plasma- assisted molecular beam epitaxy,” J. Cryst. Growth 454 (2016) 164-172. DOI: 10.1016/j.jcrysgro.2016.08.045

145. L.K. Lamontagne, G. Laurita, M.W. Gaultois, M. Knight, L. Ghadbeigi, T.D. Sparks, M.E. Gruner, R. Pentcheva, C.M. Brown, R. Seshadri, “High thermopower with metallic conductivity in p-type Li-substituted PbPdO2,” Chem. Mater. 28 (2016) 3367-3373. DOI: 10.1021/acs.chemmater.6b00447

146. J. Lee, A.J. McGrath, C.J. Hawker, B.-S. Kim, “pH-Tunable thermoresponsive PEO-based functional polymers with pendant amine groups,” ACS Macro Lett. 5 (2016) 1391-1396. DOI: 10.1021/acsmacrolett.6b00830

Page 63: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 61

147. SG. Lee, S. Mishkat-Ul-Masabih, J.T. Leonard, D.F. Feezell, D.A. Cohen, J.S. Speck, S. Nakamura, S.P. DenBaars, “Smooth and selective photo-electrochemical etching of heavily doped GaN:Si using a mode- locked 355 nm microchip laser,” Appl. Phys. Expr. 10 (2017) 011001. DOI: 10.7567/APEX.10.011001

148. W. Li, K.T. Delaney, G.H. Fredrickson, “Fddd network phase in ABA triblock copolymer melts,”J. Polym. Sci., Part B: Polym. Phys. 54 (2016) 1112-1117. DOI: 10.1002/polb.24022

149. W. Li, S.S. Lee, J. Wu, C.H. Hinton, J.D. Fortner, “Shape and size controlled synthesis of uniform iron oxide nanocrystals through new non-hydrolytic routes,” Nanotechnology 27 (2016) 324002. DOI: 10.1088/0957-4484/27/32/324002

150. J. Liu, K.T. Delaney, G.H. Fredrickson, “Phase field mapping for accurate, ultrafast simulations of directed self-assembly,” Proc. SPIE 9779, Advances in Patterning Materials and Processes XXXIII, 977920 (March 25, 2016). Edited by C.K. Hohle and T.R. Younkin, San Jose, California. DOI: 10.1117/12.2219311

151. B. Lopez-Bermudez, W.G. Zeier, S. Zhou, A.J. Lehner, J. Hu, D.O. Scanlon, B.J. Morgan, B.C. Melot, “Lithium-ion conductivity in Li6Y(BO3)3: A thermally and electrochemically robust solid electrolyte,” J. Mater. Chem. A 4 (2016) 6972-6979. DOI: 10.1039/c5ta09436d

152. Y. Luo, B. Kim, D. Montarnal, Z. Mester, C.W. Pester, A.J. McGrath, G. Hill, E.J. Kramer,G.H. Fredrickson, C. J. Hawker, “Improved self-assembly of poly(dimethylsiloxane-b-ethylene oxide) using a hydrogen-bonding additive,” J. Poly. Sci., Part A: Polym. Chem. 54 (2016) 2200-2208. DOI: 10.1002/pola.28093

153. C.A. McLellan, B.A. Myers, S. Kraemer, K. Ohno, D.D. Awschalom, A.C. Bleszynski Jayich, “Patterned formation of highly coherent nitrogen-vacancy centers using a focused electron irradiation technique,” Nano Lett. 16 (2016) 2450-2454. DOI: 10.1021/acs.nanolett.5b05304

154. K.E. Mackie, A.C. Pebley, M.M. Butala, J. Zhang, G.D. Stucky, M.J. Gordon, “Microplasmas for direct, substrate-independent deposition of nanostructured metal oxides,” Appl. Phys. Lett. 109 (2016) 033110. DOI: 10.1063/1.4959564

155. S. Madhu, H.A. Evans, V.V.T. Doan-Nguyen, J.G. Labram, G. Wu, M.L. Chabinyc, R. Seshadri, F. Wudl, “Infinite polyiodide chains in the pyrroloperylene–iodine complex: Insights into the starch–iodine and perylene–iodine complexes,” Angew. Chem. 128 (2016) 8164–8167. DOI: 10.1002/ange.201601585

156. C.-K. Mai, J. Liu, C.M. Evans, R.A. Segalman, M.L. Chabinyc, D.G. Cahill, G.C. Bazan, “Anisotropic thermal transport in thermoelectric composites of conjugated polyelectrolytes/single-walled carbon nanotubes,” Macromolecules 49 (2016) 4957-4963. DOI: 10.1021/acs.macromol.6b00546

157. T.F. Malkowski , S. Pimputkar, J.S. Speck, S.P. DenBaars, S. Nakamura, “Acidic ammonothermal growth of gallium nitride in a liner-free molybdenum alloy autoclave,” J. Cryst. Growth 456 (2016) 21-26.

Page 64: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 62

DOI: 10.1016/j.jcrysgro.2016.07.045

158. P. Malo de Molina, M. Zhang, A.V. Bayles, M.E. Helgeson, “Oil-in-water-in-oil multinanoemulsions for templating complex nanoparticles,” Nano Lett. 16 (2016) 7325-7332. DOI: 10.1021/acs.nanolett.6b02073

159. J.M. Martin, W. Li, K.T. Delaney, G.H. Fredrickson, “Statistical field theory description of inhomogeneous polarizable soft matter,” J. Chem. Phys. 145 (2016) 154104. DOI: 10.1063/1.4964680

160. P.G. Matson, T.M. Ladd, E.R. Halewood, R.P. Sangodkar, B.F. Chmelka, M.D. Iglesias-Rodriguez, “Intraspecific differences in biogeochemical responses to thermal change in the Coccolithophore Emiliania huxleyi,” PLoS ONE 11 (2016) e0162313. DOI: 10.1371/journal.pone.0162313

161. L. Megalini, R. Shenoy, K. Rose, J.P. Speck, J.E. Bowers, S. Nakamura, D.A. Cohen, S.P. DenBaars, “Estimation of roughness-induced scattering losses in III-nitride laser diodes with a photoelectrochemically etched current aperture,” Phys. Status Solidi A 213 (2016) 953-957. DOI: 10.1002/pssa.201532540

162. C.J.G. Meyers, C.R. Freeze, S. Stemmer, R.A. York, “(Ba,Sr)TiO3 tunable capacitors with RF commutation quality factors exceeding 6000,” Appl. Phys. Lett. 109 (2016) 112902. DOI: 10.1063/1.4961626

163. W. Mi, S. Zhang, Y. Wang, Y. Ma, M. Miao, “First-principle optimal local pseudopotentials construction via optimized effective potential method,” J. Chem. Phys. 144 (2016) 134108. DOI: 10.1063/1.4944989

164. M-s. Miao, J. Botana, E. Zurek, T. Hu, Ji. Liu, W. Yang, “Electron counting and a large family of two-dimensional semiconductors,” Chem. Mater. 28 (2016) 1994-1999. DOI: 10.1021/acs.chemmater.5b03557

165. V.M. Miller, A.E. Johnson, C.J. Torbet, T.M. Pollock, “Recrystallization and the development of abnormally large grains after small strain deformation in a polycrystalline nickel-based superalloy,” Metall. Mater. Trans. A 47 (2016) 1566-1574. DOI: 10.1007/s11661-016-3329-6

166. V.M. Miller, T.M. Pollock, “Texture modification in a magnesium-aluminum-calcium alloy during uniaxial compression,” Metall. Mater. Trans. A 47 (2016) 1854-1864. DOI: 10.1007/s11661-016-3351-8

167. H. Mishra, A. Schrader, D.W. Lee, A. Gallo Jr., S-Y Chen, Y. Kaufman, S. Das, J.N. Israelachvili, “Time-dependent wetting behavior of PDMS surfaces with bioinspired, hierarchical structures,” ACS Appl. Mater. & Interfaces 8 (2016) 8168-8174. DOI: 10.1021/acsami.5b10721

168. V. Morales, M.N. Idso, M. Balabasquer, B. Chmelka, R.A. García-Muñoz, “Correlating surface-functionalization of mesoporous silica with adsorption and release of pharmaceutical guest species,” J. Phys. Chem. C 120 (2016) 16887-16898. DOI: 10.1021/acs.jpcc.6b06238

Page 65: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 63

169. T. Murakami, H.R. Brown, C.J. Hawker, “One-pot fabrication of robust interpenetrating hydrogels via orthogonal click reactions,” J. Polym. Sci. Part A: Polym. Chem. 54 (2016) 1459-1467. DOI: 10.1002/pola.28021

170. A. Myzaferi, A.H. Reading, D.A. Cohen, R.M. Farrell, S. Nakamura, J.S. Speck, S.P. DenBaars, “Transparent conducting oxide clad limited area epitaxy semipolar III-nitride laser diodes,” Appl. Phys. Lett. 109 (2016) 061109. DOI: 10.1063/1.4960791

171. A.R. Natarajan, A. Van der Ven, “A unified description of ordering in HCP Mg-RE alloys,” Acta Mater. 124 (2017) 620-632. DOI: 10.1016/j.actamat.2016.10.057

172. T.-A.D. Nguyen, Z.R. Jones, D.F. Leto, G. Wu, S.L. Scott, T.W. Hayton, “Ligand-exchange-induced growth of an atomically precise Cu29 nanocluster from a smaller cluster,” Chem. Mater. 28 (2016) 8385-8390. DOI: 10.1021/acs.chemmater.6b03879

173. D. Noferini, M.M. Koza, P. Fouquet, G.J. Nilsen, M.C. Kemei, S.M.H. Rahman, M. Maccarini, S. Eriksson, M. Karlsson, “Proton dynamics in hydrated BaZr0.9M0.1O2.95 (M = Y and Sc) investigated with neutron spin−echo,” J. Phys. Chem. C 120 (2016) 13963-13969H. DOI: 10.1021/acs.jpcc.6b03683

174. S.H. Oh, B.P. Yonkee, M. Cantore, R.M. Farrell, J.S. Speck, S. Nakamura, S.P. DenBaars, “Semipolar III–nitride light-emitting diodes with negligible efficiency droop up to ~1 W,” Appl. Phys. Express 9 (2016) 102102. DOI: 10.7567/APEX.9.102102

175. S.P. Paradiso, K.T. Delaney, C.J. García-Cervera, H.D. Ceniceros, G.H. Fredrickson, “Cyclic solvent annealing improves feature orientation in block copolymer thin films,” Macromolecules 49 (2016)1743-1751. DOI: 10.1021/acs.macromol.5b02107

176. E.M. Pelegri-O’Day, S.J. Paluck, H.D. Maynard, “Substituted polyesters by thiol−ene modification: Rapid diversification for therapeutic protein stabilization,” J. Am. Chem. Soc. 139 (2017) 1145-1154. DOI: 10.1021/jacs.6b10776

177. M. Pelliccione, A. Jenkins, P. Ovartchaiyapong, C. Reetz, E. Emmanouilidou, N. Ni, A.C. Bleszynski Jayich, “Scanned probe imaging of nanoscale magnetism at cryogenic temperatures with a single-spinquantum sensor,” Nat. Nanotechnol. 11 (2016) 700-705. DOI: 10.1038/nnano.2016.68

178. S. Pimputkar, T.F. Malkowski, S. Griffiths, A. Espenlaub, S. Suihkonen, J.S. Speck, S. Nakamura, “Stability of materials in supercritical ammonia solutions,” J. Supercrit. Fluids 110 (2016) 193-229. DOI: 10.1016/j.supflu.2015.10.020

179. S. Pimputkar, J.S. Speck, S. Nakamura, “Basic ammonothermal GaN growth in molybdenum capsules,” J. Cryst. Growth 456 (2016) 15-20.

Page 66: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 64

DOI: 10.1016/j.jcrysgro.2016.07.034

180. K.L. Ploense, T. Kippin, S. Hammond, G. Stucky, D. Kudela, “Polyphosphate-conjugated silica nanoparticles (polyP-SNPs) attenuate bleeding after tail amputation,” The FASEB Journal 30 (2016) Supplement lb483 (from Experimental Biology 2016 meeting). DOI: 10.1096/fj.1530-6860

181. D.L. Poerschke, T.L. Barth, O. Fabrichnaya, C.G. Levi, “Phase equilibria and crystal chemistry in the calcia–silica–yttria system,” J. Eur. Ceram. Soc. 36 (2016) 1743-1754. DOI: 10.1016/j.jeurceramsoc.2016.01.046

182. D.L. Poerschke, T.L. Barth, C.G. Levi, “Equilibrium relationships between thermal barrier oxides and silicate melts,” Acta Mater. 120 (2016) 302-314. DOI: 10.1016/j.actamat.2016.08.077

183. D.L. Poerschke, C.G. Levi, “Phase equilibria in the calcia-gadolinia-silica system,” J. Alloys Compd. 695 (2017) 1397-1404. DOI: 10.1016/j.jallcom.2016.10.263

184. D.L. Poerschke, M.D. Novak, N. Abdul-Jabbar, S. Krämer, C.G. Levi, “Selective active oxidation in hafnium boride-silicon carbide composites above 2000°C,” J. Eur. Ceram. Soc. 36 (2016) 3697-3707. DOI: 10.1016/j.jeurceramsoc.2016.05.048

185. D.L. Poerschke, M.N. Rossol, F.W. Zok, “Intermediate temperature internal oxidation of a SiC/SiCN composite with a polymer-derived matrix,” J. Am. Ceram. Soc. 99 (2016) 3120-3128. DOI: 10.1111/jace.14275

186. S.M. Porter, “Tiny vampires in ancient seas: Evidence for predation via perforation in fossils from the 780–740 million-year-old Chuar Group, Grand Canyon, USA,” Proc. R. Soc. B 283 (2016) 20160221. DOI: 10.1098/rspb.2016.0221

187. S.M. Porter, L.A. Riedman, “Systematics of organic-walled microfossils from the ca. 780–740 Ma Chuar Group, Grand Canyon, Arizona,” J. Paleontol. 90 (2016) 815-853. DOI: 10.1017/jpa.2016.57

188. A. Pourhashemi, R.M. Farrell, D.A. Cohen, D.L. Becerra, S.P. DenBaars, S. Nakamura, “CW operation of high-power blue laser diodes with polished facets on semi-polar GaN substrates,” Electron. Lett. 52 (2016) 2003-2005. DOI: 10.1049/el.2016.3055

189. S. Pradhan, D.C. Upham, H. Metiu, E.W. McFarland, “Partial oxidation of propane with CO2 on Ru doped catalysts,” Catal. Sci. Technol. 6 (2016) 5483-5493. DOI: 10.1039/c6cy00011h

190. E. Pustovgar, R.P. Sangodkar, A.S. Andreev, M. Palacios, B.F. Chmelka, R.J. Flatt, J.-B. d’Espinose de Lacaillerie, “Understanding silicate hydration from quantitative analyses of hydrating tricalcium silicates,” Nat. Commun. 7 (2016) 10952. DOI: 10.1038/ncomms10952

Page 67: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 65

191. C.D. Pynn, S.J. Kowsz, S.H. Oh, H. Gardner, R.M. Farrell, S. Nakamura, J.S. Speck, S.P. DenBaars, “Green semipolar III-nitride light-emitting diodes grown by limited area epitaxy,” Appl. Phys. Lett. 109 (2016) 041107. DOI: 10.1063/1.4960001

192. S.M. Quan, X. Wang, R. Zhang, P.L. Diaconescu, “Redox switchable copolymerization of cyclic esters and epoxides by a zirconium complex,” Macromolecules 49 (2016) 6768-6778. DOI: 10.1021/acs.macromol.6b00997

193. M.D. Radin, A. Van der Ven, “Stability of prismatic and octahedral coordination in layered oxides and sulfides intercalated with alkali and alkaline-earth metals,” Chem. Mater. 28 (2016) 7898-7904. DOI: 10.1021/acs.chemmater.6b03454

194. N.K. Rajan, S. Rajauria, T. Ray, S. Pennathur, A.N. Cleland, “A simple microfluidic aggregation analyzer for the specific, sensitive and multiplexed quantification of proteins in a serum environment,” Biosens. Bioelectron. 77 (2016) 1062-1069. DOI: 10.1016/j.bios.2015.10.093

195. M.D. Ramirez, A.N. Pairett, M.S. Pankey, J.M. Serb, D.I. Speiser, A.J. Swafford, T.H. Oakley, “The last common ancestor of most bilaterian animals possessed at least nine opsins,” Genome Biol. Evol. 8 (2016) 3640-3652. DOI: 10.1093/gbe/evw248

196. L.H. Rettberg, B.R. Goodlet, T.M. Pollock, “Detecting recrystallization in a single crystal Ni-base alloy using resonant ultrasound spectroscopy,” NDT & E Int’l. 83 (2016) 68-77. DOI: 10.1016/j.ndteint.2016.05.004

197. M. Rey, M.Á. Fernández-Rodríguez, M. Steinacher, L. Scheidegger, K. Geiseld, W. Richtering, T.M. Squires, L. Isa, “Isostructural solid–solid phase transition in monolayers of soft core–shell particles at fluid interfaces: Structure and mechanics,” Soft Matter 12 (2016) 3545-3557. DOI: 10.1039/C5SM03062E

198. P.R. Roehrdanz, M Feraud, D.G. Lee, J.C. Means, S.A. Snyder, P.A. Holden, “Spatial models of sewer pipe leakage predict the occurrence of wastewater indicators in shallow urban groundwater,” Environ. Sci. Technol. 51 (2017) 1213-1223. DOI: 10.1021/acs.est.6b05015

199. R. Rotstein, A. Berges, S. Mitragotri, D.E. Morse, M. Moskovits, “Angle-dependent light scattering by highly uniform colloidal rod-shaped microparticles: Experiment and simulation,” J. Polym. Sci, Part B: Polym. Phys. 54 (2016) 1889-1895. DOI: 10.1002/polb.24093

200. E.J. Rubio, T.E. Mates, S. Manandhar, M. Nandasiri, V. Shutthanandan, C.V. Ramana, “Tungsten incorporation into gallium oxide: Crystal structure, surface and interface chemistry, thermal stability, and interdiffusion,” J. Phys. Chem. C 120, (2016) 26720-26735. DOI: 10.1021/acs.jpcc.6b05487

201. B. Russ, M.J. Robb, B.C. Popere, E.E. Perry, C.-K. Mai, S.L. Fronk, S.N. Patel, T.E. Mates, G.C. Bazan, J.J. Urban, M.L. Chabinyc, C.J. Hawker, R.A. Segalman, “Tethered tertiary amines as solid-state n-type dopants for solution-processable organic semiconductors,” Chem. Sci. 7 (2016) 1914-1919.

Page 68: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 66

DOI: 10.1039/C5SC04217H

202. G.E. Sanoja, B.C. Popere, B.S. Beckingham, C.M. Evans, N.A. Lynd, R.A. Segalman, “Structure-conductivity relationships of block copolymer membranes based on hydrated protic polymerized ionic liquids: Effect of domain spacing,” Macromolecules 49 (2016) 2216–2223. DOI: 10.1021/acs.macromol.5b02614

203. K.A. See, M.A. Lumley, G.D. Stucky, C.P. Grey, R. Seshadri, “Reversible capacity of conductive carbon additives at low potentials: Caveats for testing alternative anode materials for Li-Ion batteries,” J. Electrochem. Soc. 164 (2017) A327-A333. DOI: 10.1149/2.0971702jes

204. F. Serwane, A. Mongera, P. Rowghanian, D.A. Kealhofer, A.A. Lucio, Z.M. Hockenbery, O. Campàs, “In vivo quantification of spatially varying mechanical properties in developing tissues,” Nat. Methods 14 (2017) 181-186. DOI: 10.1038/nmeth.4101

205. X. Shen, Y. Zheng, F. Wudl, “Thermally induced reversible solid-state transformation of novel s-indacene 1,3,5,7-tetraone derivatives,” J. Mater. Chem. C 4 (2016) 2427-2431. DOI: 10.1039/C5TC03953C

206. N. Shi, R. Nery-Azevedo, A.I. Abdel-Fattah, T.M. Squires, “Diffusiophoretic focusing of suspended colloids,” Phys. Rev. Lett. 117 (2016) 258001. DOI: 10.1103/PhysRevLett.117.258001

207. Y. Shi, C.-K. Mai, S.L. Fronk, Y. Chen, G.C. Bazan, “Optical properties of benzotriazole-based conjugated polyelectrolytes,” Macromolecules 49 (2016) 6343-6349. DOI: 10.1021/acs.macromol.6b00965

208. B. Shojaei, A.C.C. Drachmann, M. Pendharkar, D.J. Pennachio, M.P. Echlin, P.G. Callahan, S. Kraemer, T.M. Pollock, C.M. Marcus, C.J. Palmstrøm, “Limits to mobility in InAs quantum wells with nearly lattice-matched barriers,” Phys. Rev. B 94 (2016) 245306. DOI: 10.1103/PhysRevB.94.245306

209. N. Singh, M. Gordon, H. Metiu, E. McFarland, “Doped rhodium sulfide and thiospinels hydrogen evolution and oxidation electrocatalysts in strong acid electrolytes,” J. Appl. Electrochem. 46 (2016) 497-503. DOI: 10.1007/s10800-016-0938-0

210. S. Sintonena, P. Kivisaari, S. Pimputkar, S. Suihkonen, T. Schulz, J.S. Speck, S. Nakamura, “Incorporation and effects of impurities in different growth zones within basic ammonothermal GaN,” J. Crystal Growth 456 (2016) 43-50. In Special Edition: Proc. of the 9th Intl. Workshop on Bulk Nitride Semiconductors. Edited by J. Freitas, T. Paskova, M. Bockowski and H. Fujioka. DOI: 10.1016/j.jcrysgro.2016.08.040

211. M. Soorholtz, L.C. Jones, D. Samuelis, C. Weidenthaler, R.J. White, M.-M. Titirici, D.A. Cullen, T. Zimmermann, M. Antonietti, J. Maier, R. Palkovits, B.F. Chmelka, F. Schüth, “Local platinum environments in a solid analogue of the molecular periana catalyst,” ACS Catalysis 6 (2016) 2332−2340. DOI: 10.1021/acscatal.5b02305

Page 69: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 67

212. P.J.M. Stals, C.-Y. Cheng, L. van Beek, A.C. Wauters, A.R.A. Palmans, S. Han, E.W. Meijer, “Surface water retardation around single-chain polymeric nanoparticles: Critical for catalytic function?” Chem. Sci. 7 (2016) 2011-2015. DOI: 10.1039/C5SC02319J

213. S. Suihkonen, S. Pimputkar, J.S. Speck, S. Nakamura, “Infrared absorption of hydrogen-related defects in ammonothermal GaN,” Appl. Phys. Lett. 108 (2016) 202105. DOI: 10.1063/1.4952388

214. M. Swift, C.G. Van de Walle, “Impact of point defects on proton conduction in strontium cerate,” J. Phys. Chem. C 120 (2016) 9562-9568. DOI: 10.1021/acs.jpcc.6b00765

215. Y. Teng, D.I.W. Levin, T. Kim, “Eulerian solid-fluid coupling,” ACM Trans. Graph. 35 (2016) 200. DOI: 10.1145/2980179.2980229

216. M.S. Titus, R.K. Rhein, P.B. Wells, P.C. Dodge, G.B. Viswanathan, M.J. Mills, A. Van der Ven, T.M. Pollock, “Solute segregation and deviation from bulk thermodynamics at nanoscale crystalline defects,” Sci. Adv. 2 (2016) e1601796. DOI: 10.1126/sciadv.1601796

217. C.L. Tsai, K.T. Delaney, G.H. Fredrickson, “Genetic algorithm for discovery of globally stable phases in block copolymers,” Macromolecules 49 (2016) 6558-6567. DOI: 10.1021/acs.macromol.6b01323

218. J.B. Varley, A. Janotti, C.G. Van de Walle, “Defects in AlN as candidates for solid-state qubits,” Phys. Rev. B 93 (2016) 161201. DOI: 10.1103/PhysRevB.93.161201

219. J. Vinckevicǐute, M.D. Radin, A. Van der Ven, “Stacking-sequence changes and Na ordering in layered intercalation materials,” Chem. Mater. 28 (2016) 8640-8650. DOI: 10.1021/acs.chemmater.6b03609

220. P. Von Dollen, S. Pimputkar, M. Abo Alreesh, H. Albrithen, S. Suihkonen, S. Nakamura, J.S. Speck, “A new system for sodium flux growth of bulk GaN. Part I: System development,” J. Cryst. Growth 456 (2016) 58-66. In Special Issue: Proc. of the 9th Intl. Workshop on Bulk Nitride Semiconductors. Edited by J. Freitas, T. Paskova, M. Bockowski and H. Fujioka. DOI: 10.1016/j.jcrysgro.2016.07.044

221. P. Von Dollen, S. Pimputkar, M. Abo Alreesh, S. Nakamura, J.S. Speck, “A new system for sodium flux growth of bulk GaN. Part II: In situ investigation of growth processes,” J. Cryst. Growth 456 (2016) 67-72. In Special Issue: Proc. of the 9th Intl. Workshop on Bulk Nitride Semiconductors. Edited by J. Freitas, T. Paskova, M. Bockowski and H. Fujioka. DOI: 10.1016/j.jcrysgro.2016.08.018

222. C.X. Wang, S. Utech, J.D. Gopez, M.F.J. Mabesoone, C.J. Hawker, D. Klinger, “Non-covalent microgel particles containing functional payloads: Coacervation of PEG-based triblocks via microfluidics,” ACS Appl. Mater. Interfaces 8 (2016) 16914-16921.

Page 70: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 68

DOI: 10.1021/acsami.6b03356

223. M. Wang, M.J. Ford, A.T. Lill, H. Phan, T.-Q. Nguyen, G.C. Bazan, “Hole mobility and electron injection properties of D-A conjugated copolymers with fluorinated phenylene acceptor units,” Adv. Mater. 29 (2017) 1603830. DOI: 10.1002/adma.201603830

224. W. Wang, A. Janotti, C.G. Van de Walle, “Role of oxygen vacancies in crystalline WO3,” J. Mater. Chem. C 4 (2016) 6641. DOI: 10.1039/c6tc01643j

225. J.C. Wilcox, B.J. Lopez, O. Campas, M.T. Valentine, “Improved calibration of the nonlinear regime of a single-beam gradient optical trap,” Optics Lett. 41 (2016) 2386-2389. DOI: 10.1364/OL.41.002386

226. P.K. Woodard, Y. Liu, E.D. Pressly, H.P. Luehmann, L. Detering, D.E. Sultan, R. Laforest, A.J. McGrath, R.J. Gropler, C.J. Hawker, “Design and modular construction of a polymeric nanoparticle for targeted atherosclerosis positron emission tomography imaging: A story of 25% 64Cu-CANF-Comb,” Pharm. Res. 33 (2016) 2400-2410. DOI: 10.1007/s11095-016-1963-8

227. R. Xulvi-Brunet, G.W. Campbell, S. Rajamani, J.I. Jiménez, I.A. Chen, “Computational analysis of fitness landscapes and evolutionary networks from in vitro evolution experiments,” Methods 106 (2016) 86-96. DOI: 10.1016/j.ymeth.2016.05.012

228. H. Yan, Z.D. Rengert, A.W. Thomas, C. Rehermann, J. Hinks, G.C. Bazan, “Influence of molecular structure on the antimicrobial function of phenylenevinylene conjugated oligoelectrolytes,” Chem. Sci. 7 (2016) 5714-5722. DOI: 10.1039/c6sc00630b

229. B.P. Yonkee, B. SaifAddin, J.T. Leonard, S.P. DenBaars, S. Nakamura, “Flip-chip blue LEDs grown on (2021)" bulk GaN substrates utilizing photoelectrochemical etching for substrate removal,” Appl. Phys. Express 9 (2016) 056502. DOI: 10.7567/APEX.9.056502

230. B.P. Yonkee, E.C. Young, S.P. DenBaars, S. Nakamura, J.S. Speck, “Silver free III-nitride flip chip light-emitting-diode with wall plug efficiency over 70% utilizing a GaN tunnel junction,” Appl. Phys. Lett. 109 (2016) 191104. DOI: 10.1063/1.4967501

231. B.P. Yonkee, E.C. Young, C. Lee, J.T. Leonard, S.P. DenBaars, J.S. Speck, S. Nakamura, “Demonstration of a III-nitride edge-emitting laser diode utilizing a GaN tunnel junction contact,” Opt. Express 24 (2016) 7816-7822. DOI: 10.1364/OE.24.007816

232. N.G. Young, R.M. Farrell, M. Iza, S. Nakamura, S.P. DenBaars, C. Weisbuch, J.S. Speck, “Germanium doping of GaN by metalorganic chemical vapor deposition for polarization screening applications,” J. Cryst. Growth 455 (2016) 105-110. DOI: 10.1016/j.jcrysgro.2016.09.074

Page 71: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 69

233. J.Y. Zhang, H. Kim, E. Mikheev, A.J. Hauser, S. Stemmer, “Key role of lattice symmetry in the metal-insulator transition of NdNiO3 films,” Sci. Rep. 6 (2016) 23652. DOI: 10.1038/srep23652

234. L. Zhao, J. Hu, Y. Huang, H. Wang, A. Adeleye, C. Ortiz, A.A. Keller, “1H NMR and GC–MS based metabolomics reveal nano-Cu altered cucumber (Cucumis sativus) fruit nutritional supply,” Plant Physiol. Bioch. 110 (2016) 138-146. DOI: 10.1016/j.plaphy.2016.02.010 235. L. Zhao, Y. Huang, C. Hannah-Bick, A.N. Fulton, A.A. Keller, “Application of metabolomics to assess the impact of Cu(OH)2 nanopesticide on the nutritional value of lettuce (Lactuca sativa): Enhanced Cu intake and reduced antioxidants,” NanoImpact 3-4 (2016) 58-66. DOI: 10.1016/j.impact.2016.08.005

236. L. Zhao, Y. Huang, H. Zhou, A.S. Adeleye, H. Wang, C. Ortiz, S.J. Mazere, A.A. Keller, “GC-TOF-MS based metabolomics and ICP-MS based metallomics of cucumber (Cucumis sativus) fruits reveal alteration of metabolites profile and biological pathway disruption induced by nano copper,” Environ. Sci.: Nano 3 (2016) 1114-1123. DOI: 10.1039/c6en00093b

237. L. Zhao, C. Ortiz, A.S. Adeleye, Q. Hu, H. Zhou, Y. Huang, A.A. Keller, “Metabolomics to detect response of lettuce (Lactuca sativa) to Cu(OH)2 nanopesticides: Oxidative stress response and detoxification mechanisms,” Environ. Sci. Technol. 50 (2016) 9697-9707. DOI: 10.1021/acs.est.6b02763

238. X. Zheng, C. Wu, D. Liu, H. Li, G. Bitan, J.-E. Shea, M.T. Bowers, “Mechanism of C-terminal fragments of amyloid β-protein as Aβ inhibitors: Do C-terminal interactions play a key role in their inhibitory activity?” J. Phys. Chem. B 120 (2016) 1615-1623. DOI: 10.1021/acs.jpcb.5b08177

239. Z. Zhu, H. Peelaers, C.G. Van de Walle, “Hydrogen intercalation in MoS2,” Phys. Rev. B 94 (2016) 085426. DOI: 10.1103/PhysRevB.94.085426

Page 72: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 70

MRSEC-SUPPORTED PATENTS (2016–2017)

(a) Patents granted during the current period

“Hemostatic compositions and methods of use” S. Baker, A. Sawvel, G.D. Stucky U.S. Patent 9,302,025 (April 5, 2016)

“Laser-driven white lighting system for high-brightness applications” K.A. Denault, S.P. DenBaars, R. Seshadri U.S. Patent 9,574,728 (February 21, 2017)

“Compositions for controlled assembly and improved ordering of silicon-containing block copolymers” C.J. Hawker, E.J. Kramer, G.H. Fredrickson, D. Montarnal U.S. Patent 9,388,326 (July 12, 2016)

“Junction-functionalized block copolymers” C.J. Hawker, E.J. Kramer, G.H. Fredrickson, D. Montarnal, Y. Luo U.S. Patent 9,315,637 (April 19, 2016)

“Oxides for wound healing and body repair” G.D. Stucky, T.A. Ostomel, Q. Shi, A. Sawvel, S. Baker U.S. Patent 9,326,995 (May 3, 2016)

(b) Patent applications (excluding provisional applications) during the current period

“Doping preferences in conjugated polyelectrolyte/single-walled carbon nanotube composites” G. Bazan, C.-K. Mai U.S. Patent Application No. 15/256,215 filed 9/2/16.

“Blade coating on nanogrooved substrates yielding aligned thin films of high mobility semiconducting polymers” S. Patel, E. Kramer, M. Chabinyc, A. Heeger, C. Luo U.S. Patent Application No. 15/058,994 filed 03/02/16.

(c) Patents licensed during the current period

“Zwitterionic nano-adhesives” B.J.K. Ahn, J.H. Waite U.S. Patent Application No. PCT/US16/54418 filed 9/26/16. Patent pending. Licensed 4/21/16.

“Apparatus and method for nuclear magnetic resonance utilizing dynamic nuclear polarization” S. Han, T. Siaw, A. Zens U.S. Patent Application No. PCT/US16/31272 filed 05/06/16. Patent pending. Licensed 6/15/16.

“Drug formulations for cancer treatment” S. Mitragotri, K. Camacho, S. Menegatti U.S. Patent Application No. PCT/US16/063668 filed 11/23/16. Patent pending. Licensed 3/9/16.

Page 73: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 71

15. BRIEF BIOGRAPHICAL INFORMATION FOR EACH NEW INVESTIGATOR

No new investigators have been added during the past year.

Page 74: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 72

16. HONORS AND AWARDS

MRL FACULTY HONORS/AWARDS 2016-17 [Including Honors to Group Members]

Fredrickson, Glenn Won the 2016 William H. Walker Award for Excellence in Contributions to Chemical Engineering Literature from the American Institute of Chemical Engineers Hawker, CraigChristian Pester, postdoc, won the MRS “Science as Art Notecard Competition”

Jayich, Ania Claire McLellan, graduate student won the Fall 2016 MRS Graduate Student Gold Medal and the Arthur Nowick award for promise as a future teacher and mentor

Pollock, Tresa Selected as Editor in Chief of the Metallurgical and Materials Transactions family of journals Wennie Wang, Natalie Larson, David Hwang, graduate students, were selected to lead symposium on Diversity in Materials at TMS

Read de Alaniz, Javier Plous Award

Segalman, Rachel Elected Fellow of the American Physical Society Elected Senior Member of the American Institute of Chemical Engineers

Seshadri, Ram Catrina Wilson, graduate student, received the Special Merit Award at CAMP Symposium at UC Irvine and the Materials Poster Presentation Award at SACNAS Christina Garcia, undergraduate student, won a Barry Goldwater Scholarship for 2016 Jason Douglas, graduate student (joint with Pollock) was awarded an NRC Postdoctoral Fellowship.

Stemmer, Susanne Awarded the National Security Science and Engineering Faculty Fellow Gave the Racheff Award Lecture, University of Illinois

Valentine, Megan Emmanouela Filippidi, postdoc, received the Otis Williams Postdoctoral Fellowship in Bioengineering

Van de Walle, Chris Elected to the National Academy of Engineering

Page 75: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 73

17. HIGHLIGHTS

These are provided separately in the prescribed Powerpoint format.

Page 76: Materials Research Laboratory at UCSB: An NSF … Research Laboratory at UCSB: An NSF ... coupled with high-performance computation. ... molecular-dynamics-based simulations to predict

Materials Research Laboratory: An NSF MRSEC

Annual Report 2016–2017 74

18. STATEMENT OF UNOBLIGATED FUNDS

There are $0 of unobligated funds during the reporting period.