Molecular dynamics simulation of the thermodynamic properties of water and atomistic fluids

Alternative method of calculating the thermodynamic quantities as an average of the appropriate microscopic dynamical functions over the molecular dynamics ensemble is adopted. The effects of system size, cutoff radius and simulation time on the thermodynamic state variables of Lennard-Jones fluid and Weeks-Chandler-Anderson potential are studied. Thermodynamic properties in a molecular dynamic ensemble were calculated for atomistic fluid potential and MCYna water. Using the appropriate Lennard-Jones constants, the thermodynamic properties of supercritical argon and krypton are calculated. The simulation results are compared with experimental and previous simulation results.