Molecular dynamic simulations of the sorption of toluene in a dry humic acid model: A preliminary study
Resource
Colloids and Surfaces A: Physicochemical and Engineering Aspects 275 (1-3): 183-186
Journal
Colloids and Surfaces A: Physicochemical and Engineering Aspects
Journal Volume
275
Journal Volume
275
Journal Issue
1-3
Journal Issue
1-3
Pages
183-186
Start Page
183
End Page
186
ISSN
09277757
Date Issued
2006-03-01
Author(s)
Abstract
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.
Subjects
Diffusion
Humic acid
Molecular dynamics
Soil organic matter
Sorption kinetics
Publisher
Elsevier
Type
journal article
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