Evelyn M. Goldfield
CHE Division of Chemistry
MPS Directorate for Mathematical & Physical Sciences
Start Date:
September 1, 2005
Expires:
August 31, 2010 (Estimated)
Awarded Amount to Date:
$1073500
Investigator(s):
Michael Frenklach myf@me.berkeley.edu (Principal Investigator)
Andrew Packard (Co-Principal Investigator)
Sponsor:
University of California-Berkeley
Sponsored Projects Office
BERKELEY, CA 94704 510/642-8109
NSF Program(s):
SCI TESTBEDS, CHEMICAL INSTRUMENTATION
Field Application(s):
Program Reference Code(s):
OTHR, HPCC, 9217, 0000
Program Element Code(s):
7368, 1938
ABSTRACT
Michael Frenklach and Andrew Packard of the University of California at Berkeley, Craig Bowman of Stanford University, and William Green and Gregory McRae of the Massachusetts Institute of Technology are supported by the NSF Divisions of Chemistry and Shared Cyberinfrastructure, under the Cyberinfrastructure and Research Facilities Program. This collaborative project will develop tools and cyberinfrastructure to curate chemical kinetics data, including file management, database mining, and data visualization, as well as tools to assess and assure the mutual scientific consistency of the data. The initial focus on gas-phase chemistry will serve as an example for other communities in catalysis, liquid-phase processes, and biochemistry.
The principal goal of this award is a proof-of-concept demonstration that collaborative data analysis and decision making will create qualitatively new advances in chemical sciences and in the practice of chemical kinetics. Outcomes of this project include this collaboratory for scientific knowledge management, publicly available software, and classroom modules for graduate and undergradute students.
PUBLICATIONS PRODUCED AS A RESULT OF THIS RESEARCH
Ashcraft, RW; Green, WH. "Thermochemical properties and group values for nitrogen-containing molecules," JOURNAL OF PHYSICAL CHEMISTRY A, v.112, 2008, p. 9144-9152.
D.M. Golden. "Yet Another Look at the Reaction CH3 + H + M = CH4 + M," Int. J. Chem. Kinet., v.40, 2008, p. 310.
David M. Golden. "Pressure dependent reactions for atmospheric and combustion models," Chem. Soc. Rev., v.37, 2008, p. 717.
Golden, D. M.. "CH3 + Cl = CH3Cl: RRKM/Master Equation Modeling," Int. J. Chem. Kinet., v.41, 2009, p. 245.
H. Ismail, C.F. Goldsmith, P.R. Abel, P.-T. Howe, A. Fahr, J.B. Halpern, L.E. Jusinski, Y. Georgievskii, C.A. Taatjes, W.H. Green. "Pressure and temperature dependence of the reaction of vinyl radical (C2H3) with ethene," J. Phys. Chem. A, v.111, 2007, p. 6843.
S. V. Petway, H. Ismail, W. H. Green, E. G. Estupiñán, L. E. Jusinski, C. A. Taatjes. "Measurements and automated mechanism generation modeling of OH production in photolytically-initiated oxidation of the neopentyl radical," J. Phys. Chem. A, v.111, 2007, p. 3891.
T. Russi, A. Packard, R. Feeley, and M. Frenklach,. "Sensitivity Analysis of Uncertainty in Model Prediction," J. Phys. Chem. A, v.112, 2008, p. 2579.
W. H. Green. "Predictive kinetics: A new approach for the 21st century," Adv. Chem. Eng., v.32, 2007.
W.H. Green. "Building and Solving Accurate Combustion Chemistry Simulations," Journal of the Combustion Society of Japan, v.50, 2008, p. 19.
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