Direct Monte Carlo simulation of chemical equilibrium composition of molecular fluid mixtures under shock conditions

A new Monte Carlo simulation method is implemented which holds the number and kind of atoms constant rather than the number and kind of molecules for a molecular fluid mixture. Chemical reactions are allowed as a correlated move of atoms such as an interchange of atoms between molecules. Equilibrium chemical composition is determined as an average over the simulation along with equation of state quantities. Results are presented for N2 + O2 right-equilibrium 2NO at 30GPa and 3000K. The equilibrium composition is shown to be sensitive to the potentials between unlike species. 14 refs., 2 figs., 4 tabs