Molecular dynamics and Monte Carlo simulations in the grand canonical ensemble: Local versus global control

Abstract

In inhomogeneous systems the diffusion paths available to particles are often restricted by the topology of the system itself. In search of a realistic scheme to simulate such inhomogeneous systems, we developed a new method, of local control of the chemical potential. The local control method, which limits creation and destruction of particles to a control volume, can be successfully implemented in both Monte Carlo(MC) and molecular dynamics (MD) simulations of the grand canonical ensemble (GC). We present applications of local GCMC calculations of the one‐dimensional lattice gas and hard rods confined by hard walls, as well as local GCMC and GCMD of a three‐dimensional bulk Lennard‐Jones fluid system. The simulation results compare successfully with analytical solutions and equation of state approximations.