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Theoretical Calculation of thermodynamic Properties and diffusion coefficients for pure ethanol, pure water and binary mixture of (ethanol + water) as function of temperature by molecular dynamic simulation


Nahid Sohrevardia, Farhoush Kiania*, Fardad Koohyar*

Source title: 
Studia Universitatis Babes-Bolyai Chemia, LXIII, 2: 31-42, 2017 (ISI)
Academic year of acceptance: 

In this research work, we presented the results of theoretical calculations for the change of thermodynamic properties such as enthalpy ΔH, entropy ΔS, heat capacity ΔCp, and Gibbs free energy ΔG, 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 ΔH and ΔS increase and also value of ΔCp 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.