Tools for Rate Constant Estimation & Combustion Kinetic Modeling

  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.

Estimation of Reaction Rate Constants

• 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)

Preparation of Combustion Kinetic Models

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

Thermodynamic Data Tool

• thermNASA
  Read-out tools for NASA polynomial thermodynamic data