Kinetic Monte Carlo simulation of mixtures: phase equilibria

Abstract

This thesis deals with a development of a number of novel schemes based on kinetic Monte Carlo (kMC) simulation. The advantages of kMC, as compared to the conventional Monte Carlo are: (1) the determination of chemical potential (a fundamental thermodynamic variable) with the kMC scheme is more accurate than the Widom method used in the conventional (Metropolis) Monte Carlo, and (2) ii