Theoretical Chemical Dynamics Studies of Elementary Combustion Reactions
The purpose of this research was the development and application of theoretical/computational methods for accurate predictions of the rates of reactions in many-atom systems. The specific aim was to improve computational methods for studying the chemical dynamics of large, complex systems and to obtain a better understanding of the chemical reactions involving large polyatomic molecules and radicals. The focus was on the development an automatic potential energy surface generation algorithm that takes advantage of high-performance computing environments; e.g., software for rate calculations that direct quantum chemistry codes to produce ab initio predictions of reaction rates and related dynamics quantities. Specifically, we developed interpolative moving least-squares (IMLS) methods for accurately fitting ab initio energies to provide global PESs and for use in direct dynamics simulations.
- Research Organization:
- Oklahoma State Univ., Stillwater, OK (United States)
- Sponsoring Organization:
- USDOE - Office of Energy Research (ER)
- DOE Contract Number:
- FG02-01ER15231
- OSTI ID:
- 881673
- Report Number(s):
- DE-FG02-01ER15231; TRN: US200716%%126
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
02 PETROLEUM
03 NATURAL GAS
20 FOSSIL-FUELED POWER PLANTS
74 ATOMIC AND MOLECULAR PHYSICS
ALGORITHMS
CHEMICAL REACTIONS
CHEMISTRY
COMBUSTION
MOLECULES
POTENTIAL ENERGY
RADICALS
REACTION KINETICS
Potential energy surfaces
least-squares fitting
chemical dynamics
chemical kinetics