THEORETICAL CALCULATION OF THERMODYNAMIC PROPERTIES AND DIFFUSION COEFFICIENTS FOR PURE ETHANOL, PURE WATER AND BINARY MIXTURE OF (ETHANOL plus WATER) AS FUNCTION OF TEMPERATURE BY MOLECULAR DYNAMIC SIMULATION

In this research work, we presented the results of theoretical calculations for the change of thermodynamic properties such as enthalpy Delta H, entropy Delta S, heat capacity Delta C-p, and Gibbs free energy Delta G, for pure water, pure ethanol and interaction of mixture (50% water + 50% ethanol) and binary mixture of (water + ethanol) under thermal equilibrium condition at T = (273.15, 283.15, 293.15, 298.15, 305.15, 311.15, 320.15, 333.15) K and at atmospheric pressure. This theoretical calculation was done using Molecular Dynamic (MD) simulation. The results show that the values of Delta H and Delta S increase and also value of Delta C-p decreases by temperature growth. The obtained value of change of Gibbs free energy for interaction of mixture (50% water + 50% ethanol) shows that this interaction is possible at T = (298.15, 311.15, 320.15, 333.15) K. Also, it showed that the self-diffusion coefficient and the mutual diffusion coefficients increase by increasing temperature.