Our primary simulation tool is Kinetiscope, a 6th generation simulation code available in open access. It has its origins in MSIM, written by the late Professor Don Bunker and several of his group members at UC Irvine in the early 1970s, and reported in Combustion and Flame in 1974. The core algorithm is more widely known as the Gillespie method, which was discovered independently by Dr. D. Gillespie, and published in J. Comput. Phys. 1976. The original MSIM code, which ran on punch cards, has been continuously updated and enhanced by Bill Hinsberg and Frances Houle ever since.
Kinetiscope is a type of kinetic Monte Carlo simulator, involving a random walk through event space rather than over a spatial grid. It provides a rigorous solution to the master equation for Markov processes, and uses stochastic methods to propagate the simulation. When the reaction mechanism supplied by the user involves primary reaction steps and rate constants, the simulation produces an absolute time base. This allows the simulation results to be directly compared to experimental data for validation. Unlike differential equation solvers, It supports gas, liquid and condensed phase chemistry, and has the ability to simulate electrochemical, programmed temperature, and variable volume processes. It is especially useful for materials systems where mechanisms are often poorly known, reactions that involve very slow and very fast processes, and reactions that involve sporadic events such as nucleation and exposions.