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Award Abstract #0502240
International Research Fellowship Program: Hydrolysis of Dinitrogen Pentoxide Studied via First-Principles Simulation
| NSF Org: |
OISE
Office of International Science and Engineering
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| Initial Amendment Date: |
July 13, 2005 |
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| Latest Amendment Date: |
July 13, 2005 |
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| Award Number: |
0502240 |
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| Award Instrument: |
Fellowship |
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| Program Manager: |
Susan Parris
OISE Office of International Science and Engineering
O/D OFFICE OF THE DIRECTOR
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| Start Date: |
July 1, 2005 |
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| Expires: |
April 30, 2007 (Estimated) |
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| Awarded Amount to Date: |
$129910 |
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| Investigator(s): |
Yves Mantz ymantz@yahoo.com (Principal Investigator)
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| Sponsor: |
Mantz Yves A
Yorktown Heights, NY 10598 / -
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| NSF Program(s): |
EAPSI
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| Field Application(s): |
0000099 Other Applications NEC
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| Program Reference Code(s): |
OTHR, 5980, 5956, 5950, 0000
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| Program Element Code(s): |
7316
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ABSTRACT
0502240
Mantz
The International Research Fellowship Program enables U.S. scientists and engineers to conduct three to twenty-four months of research abroad. The program's awards provide opportunities for joint research, and the use of unique or complementary facilities, expertise and experimental conditions abroad.
This award will support a twenty-two-month research fellowship by Dr. Yves A. Mantz to work with Dr. Michele Parrinello at the Eidgenossische Technische Hochschule Zurich (ETH) (Swiss Federal Institute of Technology Zurich) in Switzerland.
The dissociative hydrolysis of dinitrogen pentoxide (N2O5) in both pure water and organic aerosol particles strongly impacts photochemical smog formation by controlling the ozone budget in the troposphere. However, its chemical mechanism is complex, potentially involving the breaking of several bonds, and is not well understood. This important process will be studied by performing atomistic simulation studies of N2O5, water, and malonic acid (HOOCCH2COOH) mixtures, motivated by a very recent experimental study. Several order parameters will be defined in order to distinguish between competing hydrolysis mechanisms,
and Car-Parrinello ab initio molecular dynamics (CPAIMD) calculations will be performed in order to sample the configuration space, enabled by state-of-the-art, multidimensional, rare event sampling schemes recently developed by Parrinello and co-workers. The conclusions drawn from the free energy surface will be verified by transition-path sampling calculations and will be useful for subsequent studies of the hydrolysis reaction in interfacial regions.
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