A Monte Carlo simulation study of a polarizable liquid: Influence of the electrostatic induction on its thermodynamic and structural properties

摘要

An intermolecular potential function for the methyl chloride dimer which includes the electrostatic induction terms explicitly has been used in an NPT Monte Carlo statistical mechanics simulation of liquid methyl chloride at its normal boiling temperature (minus;23.76thinsp;deg;C). The nonadditive manyhyphen;body induction energy is computed via an iterative procedure. It is found that the thermodynamic and structural results which are obtained with the present potential functions compare favorably with those of a previous simulation performed with effective potential functions. Modest structural changes are observed when the two simulations are compared. They mainly concern the organization around the methyl group. A detailed analysis of the electrostatic field in the liquid for both simulations shows that the mean electrostatic field is larger in the simulation with effective potential functions than with explicit induction functions. Furthermore, the induction potential functions give a more homogeneous electrostatic field within the liquid.