DYNAMICS OF LIQUID ACETONE - COMPUTER SIMULATION

摘要

Molecular dynamics simulations of liquid acetone are performed for the temperature range from 248 K to 323 K and pressures up to 2 kbar. The acetone molecule is modeled by four sites and intermolecular interactions are described by the optimized potential for liquid simulation (OPLS). The Ewald method and spherical truncation of the dipole-dipole interactions are used, and it is shown that both techniques give almost the same description of molecular motion. The calculated rotational relaxation times as well as translational diffusion coefficients satisfactorily agree with the experimental data. Rotational diffusion coefficients obtained from angular velocity correlation functions and rotational correlation times show anisotropy of reorientational motion of the acetone molecule. (C) 1996 American Institute of Physics. [References: 41]