A Molecular Dynamics Simulation of Phase Transitions: Thermodynamics and Transport Coefficients

Abstract

Molecular dynamics simulations are performed by using the Nose–Poincare thermostat for N = 103 particles system. A new finite range potential function with both attractive and repulsive forces is employed to investigate the phase transitions covering three phases of gas, liquid and solid. Besides the thermodynamic properties, transport coefficients such as diffusion constant, shear and bulk viscosities and thermal conductivity are computed from simulation data. A phase diagram is constructed by locating the phase boundaries from these quantities.