EFAC MeetingMay 5-7, 2008

SCIENTIFIC STRATEGIC PLANNING

Life, Environmental, and Soft Materials Workshops

Lisa M. MillerBNL-NSLS

Life, Environmental, and Soft Materials Research at NSLS Today

• Life Sciences (40%)• Environmental and Geo Sciences (12%)• Soft Materials and Biophysics (~5%)

FY07 NSLS USERS

LIFE SCIENCESDate: January 15-16, 2008Attendees: 72

Organizers: Lisa Miller, Bob Sweet, Mark Chance, Vivian Stojanoff, Marc Allaire, Lin Yang, Chris Jacobsen, John Sutherland

Scientific Strategic Planning Workshops

EARTH & ENVIRONMENTAL SCIENCESDate: January 22-23, 2008Attendees: 54

Organizers: Tony Lanzirotti, Jeff Fitts, Paul Northrup, Rich Reeder, Steve Sutton, Satish Myneni

SOFT- & BIO-MATERIALSDate: February 11-12, 2008Attendees: 33

Organizers: Elaine DiMasi, Ben Hsiao, Ben Ocko, Ron Pindak, Vivian Stojanoff, Lin Yang

SSP Workshop Goals, Deliverables, AgendaGoals:

1. Short-term planning for the growth and expansion of current NSLS programs• For world-class science today• For the transition to NSLS-II

2. Discuss the vision of the scientific program for NSLS-II• What beamlines and facilities will be needed?• How will the impact on the user community during the transition

be minimized?

Deliverable: A white paper for NSLS and NSLS-II planning

Agenda:• Preliminary plans for each research community• Lab space, ancillary facilities discussion• Breakout sessions• Synergy among groups

Life Sciences Workshop Outcomes

Adjacent Sectors and Laboratory-Office Space• Align life sciences beamlines on adjacent sectors for strong scientific interactions• Community would like to be concentrated in 2 LOBs, one shared with enviro, soft

materials communities• Cryogenic sample prep, Sample manipulation, Microscope room, Cell culture,

Crystallization, Spectroscopy room, Dishwasher, autoclaves, Cold rooms, hoods

Structural Biology & Imaging Research Center• Identify funding and construct additional laboratory-office space for life sciences

staff and users

27 beamlines (20 FTBEs*) proposed by user community for NSLS-II• 9 MX, 3 SAXS/WAXS, 3 XRF sub-microprobe, 3 IR, 2 XAS, 2 STXM, 1 CD, 1 TXM, 1

footprinting, 1 CDI, 1 medical imaging

*FTBE: full-time beamline equivalent

“Biology Village”To promote synergy between life sciences users and explore

interactions with other communities

Life Sciences: Proposed NSLS-II BeamlinesNumber Technique Source new or transitioned?

NSLS location % life sciences shared with…

1 MX undulator new (LOI, Mar08) 100%2 MX undulator new (LOI, Mar08) 100%3 MX 3PW transitioned X6A 100%4 MX 3PW transitioned X25 100%5 MX 3PW transitioned X29 100%6 MX undulator new 100%7 MX undulator new 100%8 MX undulator new 100%9 MX undulator new 100%

10 SAXS/WAXS undulator transitioned X9 50% soft materials11 SAXS/WAXS 3PW new 100%12 SAXS/WAXS 3PW new 50% soft materials13 XAS 3PW transitioned X3B 100%14 XAS 3PW new 50% enviro

15 x-ray footprinting DW transitioned X28C 100%16 CD bend transitioned U11 75% materials

17 FTIRM bend transitioned U10B 50% enviro, soft materials

18 FTIRM bend transitioned U10A 25% enviro, soft materials

19 FTIRI bend transitioned U4IR 50% enviro, soft materials20 XRF microprobe 3PW transitioned X27A 50% enviro

21 XRF sub-microprobe undulator new (SREEL LOI, Mar08) 50% enviro

22 XRF sub-microprobe undulator new 100%23 TXM bend new 50% materials

24 STXM undulator new (NICEST LOI, Mar08) 25% enviro, materials

25 STXM 3PW transitioned X1A 35% enviro, soft materials

26 CDI undulator new (CD project LOI, Mar08) 50%

27 DEI, MRT SCW transitioned X15A, X17B1 100%

The “Biology Village” Concept

Alzheimer’s Disease

Coordinated Multi-Technique Research

www.ahaf.org

The “Biology Village” Concept

Alzheimer’s Disease

SAXS on isolate amyloid fibrils and tangles

NanoCT of plaque structure in tissue

IR imaging of amyloid protein structure in tissue

XRF imaging of metal accumulation in plaques

MX for structures of membrane-bound secretases

Microdiffraction for amyloid models

Diffraction-Enhanced Imaging of plaques in living subjects

Coordinated Multi-Technique Research

Earth & Enviro Workshop OutcomesBeamlines:

• A straw man table was formulated that identified:• beamlines would be required at NSLS-II• technical capabilities are desired in these• the likely utilization for each would be from the community• beamlines likely be transitioned as opposed to “new” beamlines• community members were willing to potentially participate in BAT’s

• Discussion of LOI’s for beamlines the community felt they needed to lead (i.e. hard and mid x-ray microprobes, high pressure and energy beamlines).

• For beamlines the community felt they would heavily utilize, but not necessarily lead (EXAFS), potential BAT members were discussed.

Laboratory requirements:Extensive discussion: identifying needs for office space, setup labs, an optical microscopy

facility, and facilities to support limited wet chemical, microbiology, and actinide work

It was also clear that at NSLS-II there will be a synergy among earth and environmental science groups and other groups (e.g. life sciences, energy sciences)

E&E Sciences: Proposed NSLS-II BeamlinesMid and High Energy X-

Ray µprobesmicro - 1A hard x-ray µProbe Earth/Enviro led U20 Undulator (canted) station equipment moved from X27A 80%

micro - 1B hard x-ray µProbe Life Sciences and Earth /Enviro Sciences joint effort

U20 Undulator (canted) new beamline, shared infrastructure and operation with 1A

50%

micro - 2 hard x-ray µProbe Earth/Enviro led TPW transition X26A 80% micro - 3 tender x-ray µProbe Earth/Enviro and Life

Sciences joint effortsoft bend transition X15B 50%

nano - 1 hard x-ray nanoprobe Project Beamline (BAT) U19 Undulator New (project) 20%IR µSpectroscopy IR - 1 IR-µSpec BAT Soft Bend Magnet Move U10B 30%

IR - 2 IR-imaging BAT Soft Bend Magnet Move U4IR 20%EXAFS exafs -1A macro beam on DW Project Beamline (BAT) DW90 New (project) 30%

exafs-1B micro beam on DW Project Beamline (BAT) DW90 New (Project) 30% exafs - 2 EXAFS on TPW Multidisciplinary (BAT) TPW transition X11A or X19A 50% exafs - 3A EXAFS on TPW Life Sciences led (BAT) TPW transition X3B 25%

exafs - 3B EXAFS on TPW Earth/Enviro and Life

Sciences joint effortTPW new 50%

exafs - 4 EXAFS on TPW NIST (GU access) TPW NIST Plan 20%

exafs - 5 EXAFS on Soft Bend Multidisciplinary

(Earth/enviro led BAT)Soft Bend transition X15B program 50%

qexafs - 1 quick scanning on 3PW Catalysis led (BAT) 3PW X18B transition 30% qexafs - 2 quick scanning on DW Catalysis led (BAT) DW90 new beamline 30%

exafs - 1C Side Station on DW Project upgrade,

multidisciplinary (BAT)DW90 new (upgrade to Project beamline) 25%

Bulk Scattering - High E PING -1 focused beam on DW Project Beamline (BAT) DW100 New (project) 10% PING -2 focused beam on DW Project Beamline (BAT) DW100 New (project) 20%

PING -3 fixed(3) energy side station

DWProject Beamline (BAT) DW100 New (project)

20%Bulk Scattering - Low E Bus - 1 Focused and unfocused bulk

powderMaterials lead effort 3-pole wiggler transition X7A/B/X16

10% Bus -2 single crystal Materials lead 3-pole wiggler New (project) 10%

High Pressure / High Energy

HiP - 1A High P/E SCW Earth/Enviro led SCW 60 new 75%

HiP - 1B High P/E SCW Earth/Enviro led SCW 60 new 75% HiP - 1C High P/E SCW Earth/Enviro led SCW 60 new 75% HiP - 1D High P/E SCW Earth/Enviro led SCW 60 new 75%

HiP - 2A Inelastic Scattering U19 CMPU new 50%

HiP - 2B Inelastic Scattering U19 CMPU new 50% HiP -3 IR µSpectroscopy Earth/Enviro led soft bend transition U2A 50%

SBM: Workshop OutcomesThe workshop established the following suite of primary and shared beamlines and

emphasized a strong synergy with life and materials sciences communities:• X9-style beamline with state of the art microfocus SAXS/WAXS capabilities and limited

additional capability for GISAXS, GIXD, and reflectivity. Undulator source. (a desire for better optimized simultaneous reflectivity/GISAXS has been voiced)

• Liquid surface spectrometer with tilt stage and large sample stage. Undulator source.• SAXS/WAXS station detecting 360° scattered cone, with room for arbitrary sample setups

for in-situ studies of all kinds. 3PW on bend.• Dedicated solution SAXS, to share with life sciences. 3PW source.• Buried interface / liquid-liquid interface spectrometer with fixed horizontal sample

position. 70 keV x-rays needed. Can be side station. Share SCW, perhaps with DEI?• Soft X-ray (200-1500 eV) in-vacuum scattering spectrometer on EPU source for

polarization control. A growing community to share with hard condensed matter (separate sample chambers), supports resonant x-ray scattering/diffraction/reflectivity and resonant xpcs.

• Soft x-ray (200-5000 eV) in-vacuum scattering spectrometer and STXM on a soft bend, shared with hard CMP, complementary to the proposed NIST spectroscopy beamline.

• High reciprocal space access, high resolution diffractometer, to share with surface science across all other fields. Preferred source and arranged marriages TBD.

SBM: Proposed Beamlines for NSLS-II

Soft/Bio BeamlineSource primary/

secondary% usage s/bm

1. micro-SAXS frontier spatial resolution, fast detectors, flexible SAXS/WAXS/GI/XR

hard x-ray undulator

primary; expert users 100

2. SAXS/WAXS full quadrant state of the art SAXS/WAXS, flexibility in sample environments

3PW on bend primary; pre-existing SAXS community

100

3. Solution SAXS dedicated to protein solutions, easy to use

3PW on bend primary; soft-bio to develop, maintain

50, share with life sciences

4. Liquid reflectometer state of the art to serve liquid surface community

hard x-ray undulator

primary 100

5. Buried interface spectrometer

frontier instrument to probe buried liquid and solid interfaces

SC wiggler source, 70 keV

primary; soft-bio will develop and maintain

50–100, share source (DEI is best partner)

6. Soft / tender x-ray spectroscopy (NEXAFS/XPS)

NIST spectroscopy optimized for light elements and buried interfaces

soft bend 200 eV–5 keV

primary; pre-existing NEXAFS, XPS community

100

7. Tender x-ray resonant scattering

frontier: develop low-energy reflectivity methods

short or long EPU, 1–8 keV

secondary 50, co-develop with hard CMP

8. Soft x-ray resonant scattering

frontier: develop resonant scattering, polarization control

short or long EPU 200 eV–1.5 keV

secondary 50, co-develop with hard CMP

9. High q- resolution surface scattering

Diffractometer with flexible q access; support pre-existing surf. community

hard x-ray undulator

secondary 30–50, share with hard CMP surf. community

10. soft x-ray microscopy

STXM instrument with cryo sample support

EPU and bend instruments

secondary 25, share with life sci, env. sci., hard CMP

Examples of Beamlines of Shared Interest

Life Earth & Enviro Soft & Biomaterials

X-Ray Scattering (SAXS, WAXS)

Protein structure, dynamics

Interactions at mineral surfaces

structure, especially hierarchically ordered materials

X-Ray Spectroscopy (XANES, EXAFS)

Metalloprotein structure, dynamics

Elemental speciation in environmental sciences and geochemistry

chemical composition, short-range order in amorphous materials

Spectromicroscopy (XRF microprobe, STXM, FTIRM)

Cell, tissue composition (2D, 3D)

Trace and element distributions and bonding in environmental and geochemistry

molecular conformation or composition in heterogeneous materials and composites

Interfaces Between Minerals and Microbes

Kemner et. al. Science 304, 686 (2004)

SEM - Bacteria transform Fe-sulfide mineral surface (Bostick et al.)

Surface precipitate

Oxidation rim around cell

1 m

XRF - Element composition of a single microbe

Cr XANES spectroscopy

• There is great interest in better understanding biofilm formation in natural geo-microbiological systems.

• Biofilms are important components of foodchains in rivers and streams and are grazed by the aquatic invertebrates upon which many fish feed.

XRF: image metal distribution and uptakeXAS: measure redox state and speciation of bacterially deposited metalsXRD: characterize bacterial precipitatesSAXS: determine metal binding at mineral surfaceSTXM: organic-metal bonding

Biomineralization as a Route to Advanced MaterialsBiomineralization is the process by which organisms form hierarchically structured organic-mineral composites with specific functions. Examples include bone (collagen protein mineralized with calcium phosphate), shells (polysaccharide layers with calcium carbonate), and many others.

The mineralization is controlled by proteins and leads to strong materials combining the properties of the organic and mineral components. Adapting such processes for materials synthesis can lead to new functional coatings, structural materials, and more.

Important questions for both biological and biomimetic processes:

•What is the role of the protein in solution and in the biomineral? •What structural alignments exist between organic and mineral?•What dynamics and transient chemical compositions are important during mineralization?•Can synthetic organic templates and scaffolds be used to control mineralization?

Biomineralization Science Today at the NSLS

X20A: microbeam diffraction,abalone shell texture

X15: diffraction enhanced imaging

X22A, X22B:reflectivity and diffraction,mineralization of films

X14A: surface diffraction,minerals at organic templates.Diffraction, microstructure and

nanoindentation of bone.Powder diffraction, microbial

synthesis of magnetites

X6B: powder diffraction,oyster shell peptide assays

CaCO3

X7A: pair distribution function, biosilica

X12C: protein crystallography,ferritin structure and iron release X27C: SAXS/WAXS

collagen/mineral structure

X18A: diffraction,CaCO3 precipitation

X17B1: high-energy diffraction,kinetics of CaCO3 scale formation

X19A: XAFS,fish otolith

X20A: microbeam diffraction,abalone nacre interface

X26A: microbeam,mollusk shell

organics

X1A1: soft x-ray microspectroscopy, organic matrix of diatoms

U10B: Infrared microspectroscopy, bone/tissue imaging

Impact of Life, Soft-matter and Env. Sci. NSLS-II BL Suites

MX and solution SAXS to determine protein structure and conformation – osteocalcin structure and Ca binding is an example

Simultaneous SAXS/WAXS with submicron beam to probe structure of heterogeneous composite structures – bone for example

STXM and IR microspectroscopy can probe submicron protein fiber networks and determine where cations have been deposited

Liquid and solid surface scattering experiments address structure and dynamics of the organic-mineral interface during reactions

EXAFS is sensitive to structural differences between biogenic and inorganic amorphous minerals such as calcium carbonate hydrates

Resonant soft x-ray scattering could probe new details of organic alignment in biomimetic materials – still unexplored

288.2 eV

Letter of Interest for NSLS-IIMacromolecular Crystallography (MX)• Championed by Bob Sweet (BNL-Biology)• 14 BAT members from the MX community• Proposal: 5 MX beamlines: 2 undulators, 3 three-pole wigglers (phase I); 2 additional MX

beamlines: canted with Phase I undulators (phase II)

Sub-micron Research for Earth, Environmental and Life Sciences (SREEL)• Championed by Tony Lanzirotti (GSE-CARS)• 11 BAT members from life and environmental sciences communities• Proposal: A pair of focused x-ray fluorescence sub-microprobes utilizing canted undulator

sources in a single sector

Nanoscale Imaging of Chemistry and Electromagnetics with Soft x-rays Team (NICEST)• Championed by Chris Jacobsen (Stony Brook University)• 9 BAT members from the materials, environmental, and life sciences communities• Proposal: A scanning soft x-ray microscopy beamline using a EPU45 undulator, and a beam

switching mirror to allow alternating operation of two cryo-capable microscopes over the energy range 280-3500 eV.

High Pressure High Energy X-Ray beamline (HiPHEX)• Championed by Don Weidner (Stony Brook University)• 6 BAT members from the high pressure community• Proposal: Six Tesla superconducting wiggler with four experimental endstations. Two of the

endstations will be for the Diamond Anvil Cell (DAC) or other small high-pressure cell, and two will be for the Large Volume Press (LVP) research.