Transport properties of mixtures composed of acetone, water, and supercritical carbon dioxide by molecular dynamics simulation

•The self-diffusion coefficient of supercritical carbon dioxide is the highest in all water/acetone/carbon dioxide mixtures.•Increasing of the acetone concentration will increase the self-diffusion coefficient of the mixture.•But raising the acetone concentration causes the viscosity of the mixture to decrease.

Transport properties of various mixtures of supercritical carbon dioxide, acetone, and water at different concentrations are evaluated at temperatures 313.15 K and pressure 150 bar by molecular dynamics simulations. The results show that the self-diffusion (viscosity) coefficient is increased (decreased) for all various mixtures studied when the concentration of the acetone is increased. In addition, the densities of the mixtures will rise (lower), when the supercritical carbon dioxide (acetone) concentrations is increased. We have observed that the first peak heights of the radial distribution functions will rise at very low mole fraction of water (xw = 0.016) when the acetone and carbon dioxide concentrations are increasing, and hence the self-diffusion coefficients will decrease while its density and viscosity will increase.

Graphical abstractSelf-diffusion coefficients of the mixtures of acetone, water, and carbon dioxide.Download high-res image (65KB)Download full-size image