MOLECULAR-DYNAMICS SIMULATIONS OF NONEQUILIBRIUM SPATIAL CORRELATIONSIN A REACTION-DIFFUSION SYSTEM

The mesoscopic description of a system with chemical reactions predict s that if the detailed balance condition is not satisfied, then nonequ ilibrium spatial correlations between concentrations of reactants may appear. The present work is concerned with molecular dynamics simulati ons of such correlations in a model system of ''reacting'' hard sphere s. The simulations have shown that if the detailed balance condition i s satisfied, then the nonequilibrium spatial correlations are absent. In a steady state for which the detailed balance condition is not sati sfied, the nonequilibrium correlations are present and their spatial e xponential decay predicted by the theory based on a master equation, i s confirmed in our simulations.