Sorption kinetics of toluene in humic acid: A computational approach
Journal
Environmental Toxicology and Chemistry
Journal Volume
25
Journal Volume
25
Journal Issue
2
Journal Issue
2
Pages
305-309
Start Page
305
End Page
309
ISSN
07307268
Date Issued
2006-02
Author(s)
Abstract
Molecular dynamics, a computational technique aiming to describe the time-dependent movement of molecules, has been applied to study the sorption kinetics of volatile organic contaminants in soil organic matter. The molecular dynamics simulation results obtain reasonably accurate estimates of diffusion rates and activation energy of the penetration of a volatile organic compound molecule into a model humic substance. The sorption rate of toluene to humic acid decreases with the density of the humic acid matrix and increases with temperature. All the present results indicate that the sorption of toluene into humic acid is mainly diffusion controlled. Finally, the present studies have shown that molecular dynamics of volatile organic compounds in humic substances yields meaningful results, which help in the understanding of diffusion at the molecular level and which facilitate the problem-solving capability for removing the contaminants from the soils.
Subjects
Diffusion
Humic acid
Molecular dynamics simulations
Volatile organic compounds
SDGs
Type
journal article
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