Molecular dynamic simulations of the sorption of toluene in a dry humic acid model: A preliminary study

Dynamical molecular properties like diffusion and sorption activation energy are of importance for a reliable prediction of the fate and remediation efficiency of organic contaminants in the subsurface. In this study, molecular dynamics, a computational technique aiming to describe the movement of molecules in time, has been used to study the sorption of organic contaminants in soil organic matter. The simulation results of the sorption kinetics and thermodynamic properties of toluene in humic acid are in reasonable agreement with experimental data. We believe that this technique will become an alternative and powerful tool not only to help understand the sorption mechanism at the molecular level but also to facilitate solving the problems of contaminated soil clean-up.