Transcript Chem 503 research talk on 11/22/2011

Chemistry with Computers
Yingbin Ge
Central Washington University
Chem 503
11/22/2011 Tuesday
Computer Cluster
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Research Project (I)
• Photoluminescence of Si nanoclusters.
Si Nanoclusters
Bulk Silicon

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Nanocluster Based Fluorescent Biotags
• Bright photoluminescence.
• Tunable color.
• Bio-compatibility.
Cellular imaging
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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.
Ptn
C3H8  C3H6 + H2
C3H 8
Al2O3
Pt8
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Ptn nanocluster catalyzed
dehydrogenation reaction of propane
Ptn
C3H8  C3H6 + H2
Polypropylene
Acetone Isopropanol
Epoxypropane
Acrylonitrile
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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
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C2H4  C2H2 + H2  2C (diamond) + 2H2
• Theoretical calculations on the hydrogen
elimination of ethene with chemical
accuracy
• Authors: Yingbin Ge and T. Cam Shore
• Computational and Theoretical Chemistry
Volume 978, 2011, Pages 57-66, 2011
http://www.sciencedirect.com/science/article/pii/S2210271X11005172
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C2H4 → C2H2+H2
1.E+07
1.E+00
1.E-07
k (s-1)
1.E-14
1.E-21
1.E-28
this work
1.E-35
Tsang & Hampson
1.E-42
1.E-49
1.E-56
250
500
750 1000 1250 1500 1750 2000 2250 2500
T (K)
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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.
Production of H2O2 in Space
?
Callisto
Europa
Ganymede
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Water Oxide Intermediate
1O
+ H2O  1H2O-O  H2O2
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Recruiting
Student Researchers
Production of H2O2 in Space
Yingbin Ge
From CxHy to Diamonds

?
Callisto
Europa
Ganymede

Pt
C3H8  C3H6 + H2
Si Nanoclusters
Bulk Silicon

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Job Opportunities
• http://www.ccl.net/chemistry/announceme
nts/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?
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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