Modelling of the Adsorption of Naphthalene-Derivatives on Clay Mineral Surfaces

Wien

2006

S. 81-97

Artikel aus einer Zeitschrift

200169593

The investigation of the adsorption behaviour of toxic substances to soil components is crucial for an ecological risk- assessment of these chemicals. In addition to the already existing standardised techniques for adsorption experiments, it is highly desirable to create computational tools which allow to predict the adsorption behaviour of relevant substances. Such computer-based methods are less costly and time-consuming than experiments. In this work the adsorption of naphthalene derivatives on clay mineral surfaces is considered. In order to characterise these molecules we had used a molecular parameter, calculated with a quantum-chemical ab-initio methods. We find good correlations between this parameter and the results from adsorption experiments with kaolinite and montmorillonite as sorbents. These results allow to get a clearer picture about the individual mechnisms that are responsible fot the adsorption on the two clay minerals under consideration.