A Basic Chemical Kinetics Solver

A Basic Chemical Kinetics Solver

Submitted by Detlev Conrad … on Mon, 12/17/2012 - 14:09

As part of my PhD work, I developped a basic chemical kinetics solver for the use with liquid phase chemical kinetics. It solves standard Arrhenius equations and uses NASA polynomials to calculate reverse reaction rates in revesible reactions.

Additional features in the code are methods by which chemical kinetics schemes can be reduced, either by lumping species together or/and by removing reactions with a low impact on the mechanism behaviour.

Initial support for the simulation of a system with a headspace reservoir is also provided - though makes some simplifying assumptions (namely that gas to liquid transfer is fast/not the limiting factor).

Since the completion of my PhD, the code has been made available on GitHub under der MIT License:

GitHub has also become the official home of the code - with any developments to it posted there.