PNNL

Abstract

We construct a polarizable potential model for benzene using molecular dynamics techniques. The atomic site polarizabilities for carbon and hydrogen were taken from the recent work of Applequist J. (J. Phys. Chem. 1993, 97, 6016) which reproduced excellently the experimental molecular polarizability of benzene. Our model reproduces well the available experimental data such as the structure and thermodynamic properties of liquid benzene as well as the equilibrium properties of the liquid/vapor interface of benzene. The computed density profile shows that the interface is not sharp at a microscopic level and has a thickness about 5 ? at 300 K. The calculated surface tension is 25 ? 2 dyne/cm, in excellent agreement with the experimental value of 28 dyne/cm. The results of our model also compared well with the corresponding results obtained using OPLS potential parameters developed by Jorgensen, and Severance D. L. (J. Am. Chem. Soc. 1990, 112, 4768.)