COMPUTER-SIMULATION OF CHLOROFORM WITH A POLARIZABLE POTENTIAL MODEL

A series of molecular dynamics simulations were carried out to examine the thermodynamic and the structural properties of the liquid and liq uid/vapor of chloroform. A polarizable potential model was used to des cribe the intermolecular chloroform-chloroform interactions. The compu ted liquid densities and the enthalpies of vaporization and their corr esponding temperature dependence are in excellent agreement with exper imental values. The radial distribution functions and the correspondin g neutron scattering cross sections were critically evaluated against the experimental data. The agreement between both approaches was found to be quite reasonable. The equilibrium interfacial properties of the chloroform liquid/vapor were also evaluated. The computed density pro file shows that the interface is not sharp at a microscopic level and has a thickness of 5.9 Angstrom at 298 K. The calculated surface tensi ons as a function of temperature are in good agreement with the corres ponding experimental data. Accurate ab initio calculations were also c arried out on the chloroform dimer, and the result for the binding ene rgy was in good agreement with the value obtained from the molecular d ynamics model.