Forma, Vol. 15 (No. 3), pp. 329-337, 2000
Original Paper

Molecular Dynamics Simulations of Nonequilibrium Effects Associated with Thermally Activated Exothermic Reactions

Jerzy Gorecki1 and Joanna Natalia Gorecka2

1Institute of Physical Chemistry, Polish Academy of Sciences, Kasprzaka 44/52, PL-01-224 Warsaw, Poland
2Institute of Physics, Polish Academy of Sciences, Al. Lotnikow 32/46, PL-02-668 Warsaw, Poland

(Received May 16, 2000; Accepted June 16, 2000)

Keywords: Reaction, Nonequilibrium Effects, Molecular Dynamics

Abstract. In this paper we discuss the influence of nonequilibrium effects on the rate of a thermally activated, exothermic reaction. The system with a binary process A +A B + B +{energy} is considered as an example, on which we compare molecular dynamics simulations with a simple phenomenology based on the assumption that a nonequilibrium state can be characterized by many time dependent temperatures. A good agreement between results of both methods is observed. We have found that the rate constants are changed significantly by the nonequilibrium effects, which affects system's evolution.

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