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: [email protected]
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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