Detailed Chemical Kinetic Modeling

REI has the capability to investigate chemical mechanisms using the Reaction Engineering Kinetic Solver (REKS). Fundamental gas-phase chemistry including detailed chemical kinetics and thermochemistry can be studied using this robust simulation tool. REKS can be used with large or reduced mechanisms. Sensitivity tools in combination with REKS allow for in-depth investigation of important species and reaction pathways. REI has partnered with renowned chemists to evaluate their novel chemical reaction mechanisms.


REKS has been used to study:

  • Mercury oxidation and speciation
  • Various methane combustion mechanisms
  • Advanced aviation fuel combustion
  • Pollutant formation including NOx and SOx species
  • Halogen reactions
  • Hazardous materials incineration
  • Hydrocarbon reactions
  • Pressure-dependent mechanisms

Create Reduced Chemical Kinetic Mechanisms with CARM (Computer Assisted Reduction Method)

CARM is a software package developed by Prof. J.-Y. Chen of U.C. Berkeley, that automatically creates reduced chemical kinetic mechanisms starting with a detailed mechanism and a set of input problems representing the conditions under which the mechanism is to be used. CARM requires little human or cpu time to significantly reduce the number of species that must be accounted for in a reacting flow simulation.

The output of CARM is a FORTRAN subroutine that gives the chemical source terms for each species in the reduced mechanism as a function of the temperature, pressure and species mass fractions. This subroutine can be used in a CFD code, or in simpler applications such as those associated with the Chemkin® package (PSR, SENKIN, Oppdiff, etc.). CARM reads PSR solutions representing target conditions generated using the detailed mechanism that is to be reduced. These require a detailed mechanism and thermal file in Chemkin® format. CARM uses the input test problems to rank species by the error introduced by assuming they are in steady state. The user then chooses which species to retain in the reduced mechanism. The output subroutine contains code that solves for the steady- state species in terms of those treated kinetically.

CARM opens the possibility of more realistic chemistry using fewer scalar variables in simulation of flames, gas turbines, IC engines, fires, explosives, process chemistry, or any reacting flow problem for which detailed chemistry is known.