Thermodynamic Properties of pure and mixtures isopropyl alcohol with water and CO2 by Molecular dynamics simulation

In this study the changes in the values of thermodynamic quantities like enthalpies (ΔH), entropies (ΔS), heat capacities (ΔCp), and changes in the Gibbs free energies (ΔG) of pure water, isopropyl alcohol, carbon dioxide, and their mixtures in temperature range T = 293.15- 320.15 K at atmospheric pressure were calculated using MD simulation. The obtained values of enthalpy change for the mixture is higher than their pure components. We have observed that the maximum values of ΔCp in all cases belong to the mixtures. It is obvious that the values of ΔS for the mixture, pure water, carbon dioxide, and isopropyl alcohol increase by temperature increasing. For the mixing processes in this study, the values of ΔG are negative at 303.15 K, 308.15 K, 313.15 K, and 320.15 K temperatures. Increasing temperature, the first peak heights of the radial distributions functions lower, local structure order lower, coordination numbers lower then mutual diffusion coefficient and self- diffusion coefficients increases. Also, the results show, the mutual- diffusion coefficients are inversely proportional to the coordination numbers.