Sorption of selected aromatic substances-application of kinetic concepts and quantum mechanical modeling

Sabine Klepsch, Adelia J.A. Aquino, Ursula Haas, Daniel Tunega, Georg Haberhauer, Martin H. Gerzabek, Hans Lischka

Research output: Contribution to journalArticlepeer-review

5 Scopus citations


Prediction of the sorption behavior of environmental pollutants is of utmost importance within the framework of risk assessments. In this work two approaches are presented with the aim to describe sorption of aromatic substances to geosorbents. First, analytical solutions of kinetic models were fitted to experimental data of batch sorption experiments with aniline and 1-naphthylamine onto animal manure-treated soil and the soil mineral montmorillonite. The models, accounting for equilibrium and nonequilibrium sorption coupled to transformation and/or irreversible sorption processes, could well reproduce the concentration course of the sorbates. Results suggest that the amounts transformed/degraded and irreversibly bound were higher for the soil than for the clay mineral. In the second part, quantum chemical calculations were performed on aniline and 1-naphthylamine interacting with acetic acid, acetamide, imidazole, and phenol as models of functional groups present in humic substances. Molecular modeling showed that formation of hydrogen bonds is the dominating binding mechanism in all modeled complexes, which are energetically very similar between aniline and 1-naphthylamine.

Original languageEnglish
Pages (from-to)449-464
Number of pages16
JournalWater, Air, and Soil Pollution
Issue number1-4
StatePublished - Feb 2011


  • Analytical solutions
  • Kinetic sorption processes
  • Mathematical modeling
  • Quantum chemical modeling


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