Abstract
The kinetic lattice model (KLM) has been proposed, as a model of the slow dynamics in chemical systems, where the molecular diffusion can be treated and the time notion can be introduced within the Monte Carlo (MC) simulation scheme by combining Stokes-Einstein relation and Einstein's formula for the diffusion coefficient D of the solute molecule. Then, its mean square displacement calculated via MC simulations, brings about directly a time-scale per 1 MC step. For a model chemical system consisting of a spherical molecule with a radius of 10 Å in such a solvent with the coefficient of viscosity η of toluene, 1 MC step was found to correspond to the order of 100 ps for both 2-dimensional and 3-dimensional KLM. At the same time, the temperature dependence and the dimensionality were discussed within the present KLM. It was established that the KLM should be a plausible and unique tool to understand the long-time chemical phenomena which have been, for a long time, difficult problems that can not be dealt by any direct microscopic methods.
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