Chemistry with Computers

Yingbin GeCentral Washington University

Chem 503 11/22/2011 Tuesday

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Computer Cluster

Research Project (I)

• Photoluminescence of Si nanoclusters.

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Bulk Silicon Si Nanoclusters

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Nanocluster Based Fluorescent Biotags

• Bright photoluminescence.• Tunable color.• Bio-compatibility.

Cellular imaging

Highlights

• The wavelengths of the lights emitted from Si clusters are size-dependent.

• Red shift of wavelength is observed as the ligand electronegativity increases.

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Research Project (II)

• Pt nanocluster catalyzed dehydrogenation reaction of propane.

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C3H8 C3H6 + H2

Ptn

Pt8

C3H8

Al2O3

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Ptn nanocluster catalyzed dehydrogenation reaction of propane

C3H8 C3H6 + H2

Acetone

Acrylonitrile

IsopropanolEpoxypropane

Polypropylene

Ptn

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Highlights

• The catalytic ability of Pt clusters towards propane is size-dependent.

• Significant shift of charge density is observed between Pt clusters and propane.

• The catalytic ability of Pt clusters can be tailored by the supporting surfaces.

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Research Project (III)

• From hydrocarbon to diamond

CH4 C (diamond) + 2H2

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Chemical Vapor Deposition

• Theoretical calculations on the hydrogen elimination of ethene with chemical accuracy

• Authors: Yingbin Ge and T. Cam Shore• Computational and Theoretical Che

mistry Volume 978, 2011, Pages 57-66, 2011

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C2H4 C2H2 + H2 2C (diamond) + 2H2

http://www.sciencedirect.com/science/article/pii/S2210271X11005172

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250 500 750 1000 1250 1500 1750 2000 2250 25001E-56

1E-49

1E-42

1E-35

1E-28

1E-21

1E-14

1E-07

1E+00

1E+07

C2H4 → C2H2+H2

this work

Tsang & Hampson

T (K)

k (

s-1

)

C2H4 C2H2 + H2 Highlights

• The predominant singlet reaction path involves the vinylidene intermediate.

• No direct reaction path exists between singlet ethene and ethyne.

• Predicted rate constants for the H2 elimination of ethene match with experiments.

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Research Project (IV)

• Astrochemistry in space.

Europa

Ganymede

Production of H2O2 in Space

?

Callisto

Water Oxide Intermediate

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1O + H2O 1H2O-O H2O2

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Recruiting Student Researchers

Yingbin Ge

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Production of H2O2 in Space

Europa

Ganymede

Callisto

?

Si Nanoclusters

C3H8 C3H6 + H2

Bulk Silicon

Pt

From CxHy to Diamonds

Job Opportunities

• http://www.ccl.net/chemistry/announcements/jobs/index.shtml

• Research Scientist• Pharmaceutical R&D• Nanomaterials & nanotechnology R&D• Chemistry professors and teachers• Any job that benefits from knowledge in

theoretical and computational chemistry.

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Requirements for Student Researchers

• You must be interested in theoretical & computational chemistry.

• 3.0 GPA. You must like math.• Work 3 hours weekly for 1 research credit.• For undergraduate students, 6 credits of

Chem 395/495 may be counted towards the ACS certified BS degree.

• For graduate students, 10 credits of Chem 595 may be counted towards the MS degree.

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Questions?

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http://www.cwu.edu/~yingbin/

Office: Science 207A Office Phone: 509-963-2817

Email: yingbin@cwu.edu

The sources of the pictures: The pictures of the Europa, Ganymede, and Callisto are from http://en.wikipedia.org/wiki/Moons_of_Jupiter. The picture of the bulk silicon is from http://www.galleries.com/minerals/elements/silicon/silicon.htm. The picture of the silicon nanoclusters is from Dr. A. Meldrum, Dept. of Physics, University of Alberta, Canada. The picture of the Pt catalyzed dehydrogenation of propane is from http://www.anl.gov/Media_Center/News/2009/news090313.html. The picture of the computer is from http://www.toppenish.wednet.edu/admin/Graphics/Computer.jpg.

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Chem 505 Winter 2012

• Nano-materials and Nano-catalysts • Tue 9-9:50 am, Science 302A  • Explore the applications of nano-materials

and nano-catalysts.• Use the most popular and most powerful

computational chemistry software Gaussian 09 or GAMESS to solve real world problems.

• For chemistry majors, this class can be used as an elective course towards the ACS certified B.S. degree in chemistry.

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