Automated exploration of the mechanism of elementary reactions

Abstract

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.