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

• Simulation of thermodynamic and transport properties of liquid acetone by OPLS.
• First time simulation of temperature dependence at ambient and at high pressures.
• Dealing with particular trend in experimental high pressure viscosity.
• Simulated viscosity by Green–Kubo maps an exact particular trend versus pressure.
• Viscosities by Stokes and Green–Kubo astonishingly mimic the experimental trend.

In this paper, equilibrium thermodynamic and transport properties of liquid acetone were studied by classical molecular dynamics simulation at P = 1 atm and T = 280–330 K, 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 (320 K) and high (398 K) temperature in the range P = 7.53–34.95 MPa. The simulated density are comparable with experiment (%AAD = 2.9 and 0.8 at 320 K and 398 K, respectively). Simulated viscosities by Green–Kubo formulism with respect to experiment (%AAD = 2.9 and 4.8 at 320 K and 398 K, respectively) are much more accurate than by Stokes–Einstein method (%AAD = 5.9 and 9.6 at 320 K and 398 K, respectively). Simulated viscosity versus pressure at 398 K increases rather smoothly, however, at 323 K 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.

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