Molecular dynamics simulation of carbon dioxide in ethanol and water

bstract: In this study solvation, density of carbon dioxide in ethanol and water in different temperatures at atmospheric and 150 bar pressures were studied by molecular dynamics simulations. The radial distribution functions show that the bound between carbon dioxide molecules in carbon dioxide -ethanol mixture are stronger than carbon dioxide -water mixture. It shows interaction among atoms of ethanol and CO2are lower than water and CO2, then bound carbon dioxide with water atoms are stronger than bound carbon dioxide –ethanol molecules. We have observed that the first peak heights of the radial distribution functions and density become lower but the mutual diffusion coefficient is increased when the temperature is increasing. Also, the mutual diffusion coefficients show solvation carbon dioxide in ethanol at atmospheric pressure is maximum. The results show, with the enhancement of local structure orders, the mutual-diffusion coefficient of mixtures decrease, but their densities will increase.