Molecular dynamics simulations of chloroform on ice

Abstract

The adsorption of chloroform molecules on an ice Ih(0001) crystal surface was studied using classical molecular dynamics simulations as a function of the coverage, in the temperature range of [35–200 K]. The configurations of the molecules in their adsorption sites and the corresponding adsorption energies have been determined, and support previous conclusions on the chloroform/ice interactions based on the interpretation of experimental data. Constrained molecular dynamics simulations have also been performed in order to study the incorporation process of a chloroform molecule into the top layers of the ice crystal.