Investigation of temperature and pressure dependent equilibrium and transport properties of liquid acetone by molecular dynamics simulation

Abstract

In this paper, equilibrium thermodynamic and transport properties of liquid acetone were studied by classical molecular dynamics simulation at P=1atm and T=280–330K, using OPLS force field. The simulated densities are quite in agreement with experiment (%AAD=2.0). Simulated viscosities based on Stokes–Einstein and Green–Kubo methods are agree with experiment with %AAD=13 and 4.1, respectively, which is reasonably good for OPLS force field. Also, the pressure dependent density and viscosity was simulated at low (320K) and high (398K) temperature in the range P=7.53–34.95MPa. The simulated density are comparable with experiment (%AAD=2.9 and 0.8 at 320K and 398K, respectively). Simulated viscosities by Green–Kubo formulism with respect to experiment (%AAD=2.9 and 4.8 at 320K and 398K, respectively) are much more accurate than by Stokes–Einstein method (%AAD=5.9 and 9.6 at 320K and 398K, respectively). Simulated viscosity versus pressure at 398K increases rather smoothly, however, at 323K it increases nonmonotonically with a marked inflection point characteristic of acetone and astonishingly maps an exact trend, mimicking the trend of experimental data accurately. These anomalous behaviors of the viscosities are a first report of such rend.