MICROSCOPIC SIMULATIONS OF NONEQUILIBRIUM CHEMICAL SYSTEMS

Abstract

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. We demonstrate 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.

Keywords

• molecular dynamics
• reactive hard spheres
• rate constant
• chemical wave front