Tools for Rate Constant Estimation & Combustion Kinetic Modeling

A. Miyoshi

A. Miyoshi

Here are introductions of software tools for the estimation of the rate constants based on the quantum chemical calculations and an automated detailed combustion kinetic model generator.

- GPOP
Gaussian post processor for rate coefficient calculation based on the transition-state theory and thermodynamics
- SSUMES
Calculation of rate coefficients for steady-state dissociation/isomerization and chemically activated reactions based on the RRKM theory
- BEx1D
1-D Schrödinger equation solver (by basis-set expansion)

- KUCRS
Automated generator and utilities for the construction of chemical kinetic models for hydrocarbon oxidation