Direct Simulation Monte Carlo modeling of non equilibrium reacting flows. Issues for the inclusion into a ab initio molecular processes simulator

Direct Simulation Monte Carlo (DSMC) method for the modeling of non equilibrium reacting flows is presented. The is particularly suitable for the simulation of gas-phase systems with complex boundary conditions and with varying degrees of thermal and chemical non equilibrium. Since the description is done at the kinetic level, detailed information about the elementary processes, as derived from ab initio molecular dynamics calculations, can be used as input physical data for the simulation. These features make the DSMC method an ideal candidate for inclusion into a ab initio Molecular Processes Simulator for the gas phase.