ON THE INFLUENCE OF NONEQUILIBRIUM EFFECTS ON A THERMALLY ACTIVATED CHEMICAL-REACTION

The influence of nonequilibrium effects on the rate constant of a ther mally activated reaction A + A --> products is investigated. The consi dered model for molecules of both reactant and products takes into acc ount the energy transfer from the internal degrees of freedom to those relevant for reaction. The results of molecular dynamics simulations performed within a model of reactive hard spheres are compared with a simple phenomenology based on the assumption on the Maxwellian form of reactant's energy distribution. A good agreement between both methods was obtained.