Automated exploration of the mechanism of elementary reactions
- Sandia National Lab. (SNL-CA), Livermore, CA (United States)
Optimization of new transportation fuels and engine technologies requires the characterization of the combustion chemistry of a wide range of fuel classes. Theoretical studies of elementary reactions — the building blocks of complex reaction mechanisms — are essential to accurately predict important combustion processes such as autoignition of biofuels. The current bottleneck for these calculations is a user-intensive exploration of the underlying potential energy surface (PES), which relies on the “chemical intuition” of the scientist to propose initial guesses for the relevant chemical configurations. For newly emerging fuels, this approach cripples the rate of progress because of the system size and complexity. The KinBot program package aims to accelerate the detailed chemical kinetic description of combustion, and enables large-scale systematic studies on the sub-mechanism level.
- Research Organization:
- Sandia National Laboratories (SNL-CA), Livermore, CA (United States)
- Sponsoring Organization:
- USDOE National Nuclear Security Administration (NNSA)
- DOE Contract Number:
- AC04-94AL85000
- OSTI ID:
- 1113869
- Report Number(s):
- SAND2012--8095; 465134
- Country of Publication:
- United States
- Language:
- English
Similar Records
KinBot: Automated stationary point search on potential energy surfaces
Combustion chemistry and an evolving transportation fuel environment.
Journal Article
·
Thu Oct 03 20:00:00 EDT 2019
· Computer Physics Communications
·
OSTI ID:1574477
Combustion chemistry and an evolving transportation fuel environment.
Conference
·
Sat May 01 00:00:00 EDT 2010
·
OSTI ID:1020498