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On microscopic simulations of nonequilibrium chemical systems

Górecki J., Górecka J. N.

TASK Quarterly : scientific bulletin of Academic Computer Centre in Gdansk

2001

Vol. 5, No 3

341-353

In this paper we discuss applications of molecular dynamics in modeling of nonequilibrium effects in chemical systems. We focus our attention on simulations, which use the "reactive" hard spheres technique. It is demonstrated that information on nonequilibrium rate constant in a system with a thermally activated reaction can be easily obtained from such simulations. We also present results for a wavefront propagation in a system with an autocatalitic reaction: A + B --> A + A.