TY - JOUR
T1 - Sorption of selected aromatic substances-application of kinetic concepts and quantum mechanical modeling
AU - Klepsch, Sabine
AU - Aquino, Adelia J.A.
AU - Haas, Ursula
AU - Tunega, Daniel
AU - Haberhauer, Georg
AU - Gerzabek, Martin H.
AU - Lischka, Hans
N1 - Copyright:
Copyright 2011 Elsevier B.V., All rights reserved.
PY - 2011/2
Y1 - 2011/2
N2 - 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.
AB - 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.
KW - Analytical solutions
KW - Kinetic sorption processes
KW - Mathematical modeling
KW - Quantum chemical modeling
UR - http://www.scopus.com/inward/record.url?scp=78751585181&partnerID=8YFLogxK
U2 - 10.1007/s11270-010-0490-1
DO - 10.1007/s11270-010-0490-1
M3 - Article
AN - SCOPUS:78751585181
VL - 215
SP - 449
EP - 464
JO - Water, Air, and Soil Pollution
JF - Water, Air, and Soil Pollution
SN - 0049-6979
IS - 1-4
ER -