Adsorption processes in soil systems - towards bridging the gap from the nano to the micro scale models
Abstract
Adsorption of xenobiotic chemicals to soil constituents is one of the most important processes to be considered when assessing the eco-toxicological risk of such substances. Due to the high costs involved with standardised experimental testing schemes there is a clear demand for fast computer based prediction methods for soil adsorption of xenobiotics that would e.g. be used in the substance development process in the agrochemical industry or by governmental agencies reassessing the risk of existing chemicals. Quantitative structure activity relationships (QSARs) – that correlate descriptors calculated from the structure of the investigated substances with experimental results – have been investigated in this respect for quite some time. However, due to the complexity and non-linearity of the effects involved in soil adsorption, their use is often limited to substances with some similarity to those in the used training set. In contrast, potential models based on mechanistic insight into the involved effects are likely to be less limited in that respect, however due to the vast complexity of soil systems it might be necessary for their development to consider effects on several length scales from the atomic to the microscopic level (or higher), take into account several chemical (micro-) environments and employ a whole set of theoretical as well as experimental techniques. During the last years we performed detailed quantum mechanical molecular modelling studies on typical interactions between important soil constituents such as clay minerals with selected organic molecules. Furthermore, we conducted extensive experimental soil adsorption studies of pesticides as well as organic model substances in order to study the influence of the type of soil organic matter on adsorption. In this project we now want to introduce microscopic domain modelling techniques in a close link to further theoretical and experimental studies thus establishing an integrated approach for soil adsorption modelling. Several levels of theory will be tested for these microscopic models ranging from purely theoretical and statistical thermodynamics based methods to more empirical ones. In addition, our quantum chemical studies will be extended to investigating e.g. broken clay surfaces and solvent effects. Further experimental studies will be performed focusing on individual contributions of different interaction mechanisms. By closely linking these approaches and combining the obtained results we aim to develop a detailed and well-founded understanding of soil adsorption that will ultimately lead to improved prediction methods.
keywords adsorption organic pollutants molecular modeling soil
Publikationen
Ab initio molecular dynamics of clay mineral surfaces and interfaces.
Autoren: Tunega, D., Lischka, H., Gerzabek, M.H. Jahr: 2005
Conference & Workshop proceedings, paper, abstract
Soil characteristics governing adsorption properties – experimental evidence versus molecular modelling
Autoren: Gerzabek, M.H., Aquino, A., Haberhhauer, G., Kirchmann, H., Klepsch, S., Lair, G.J., Novoszad, M., Tunega, D., Winkler, P., Lischka, H. Jahr: 2005
Conference & Workshop proceedings, paper, abstract
Modeling of the surface of the mineral goethite
Autoren: Aquino, A.J.A., Tunega, D., Haberhauer, G., Gerzabek, M.H., Lischka, H. Jahr: 2005
Conference & Workshop proceedings, paper, abstract
Modelling the adsorption of naphthalene-derivatives on clay mineral surfaces
Autoren: Winkler, P; Tunega, D; Novoszad, M; Gerzabek, M H Jahr: 2006
Journal articles
How are soil use and management reflected by soil organic matter characteristics: a spectroscopic approach
Autoren: Gerzabek, M.H., Antil, R.S., Kögel-Knabner, I., Knicker, H., Kirchmann, H., Haberhauer, G. Jahr: 2006
Journal articles
Quantum chemical adsorption studies on the (110) surface of the mineral goethite
Autoren: Aquino, A.J.A., Tunega, D., Haberhauer, G., Gerzabek, M.H., Lischka, H. Jahr: 2007
Journal articles
Ab initio calculations of relative stabilities of different structural arrangements in dioctahedral phyllosilicates
Autoren: Tunega, D., Goodman, B., Haberhauer, G., Reichenauer, T.G., Gerzabek, M.H., Lischka, H. Jahr: 2007
Journal articles
Formation of 2,4-D complexes on montmorillonites - an ab initio molecular dynamics study
Autoren: Tunega, D., Gerzabek, M.H., Haberhauer, G., Lischka, H. Jahr: 2007
Journal articles
Interaction of the 2,4-dichlorophenoxyacetic acid herbicide with soil organic matter moieties – a theoretical study
Autoren: Aquino, A. J. A., Tunega, D., Haberhauer, G., Gerzabek, M.H., Lischka, H. Jahr: 2007
Journal articles
The thermodynamic stability of hydrogen bonded and cation bridged complexes of humic acid models - A theroretical study
Autoren: Aquino, A.J.A, Tunega, D., Pasalic, H., Haberhauer, G., Gerzabek, M.H., Lischka, H. Jahr: 2008
Journal articles
Sorption of organic compounds in soil: modifications by their molecular characteristics and the soil solution
Autoren: Haas, U., W. Friesl-Hanl, M.H. Gerzabek, G. Haberhauer Jahr: 2008
Conference & Workshop proceedings, paper, abstract
Hydrogen bonds and solvent effects in soil processes: a theoretical view
Autoren: Tunega, D., Aquino, A.J.A., Haberhauer, G., Gerzabek, M.H., Lischka, H. Jahr: 2008
Chapter in collected volumes
Molecular modelling in soil research
Autoren: Gerzabek, MH; Haberhauer, G; Totsche, KU; Tunega, D Jahr: 2007
Journal articles
Project staff
Martin Gerzabek
Univ.Prof. Dipl.-Ing. Dr. Dr.h.c.mult. Martin Gerzabek
martin.gerzabek@boku.ac.at
Tel: +43 1 47654-91112
Project Leader
01.04.2005 - 31.03.2008
BOKU partners
External partners
ARC Seibersdorf research BmbH, Biogenetics - Natural Resources, Dep. Environmental Research_x000D_ _x000D_
Univ.-Doz.Dr. Georg Haberhauer
coordinator
University of Vienna, Institute of Theoretical Chemistry and Molecular Structural Biology
Univ.-Prof. Dr. Hans Lischka
partner