Interactions of organic pollutants with soil components – elucidating mechanisms on a molecular level
Abstract
The present project aims at providing in-depth information of defined interactions between organic chemicals and soil constituents on an atomic and molecular level. This will be achieved mainly by applying methods of theoretical chemistry. Additional model experiments with selected soil constituents and organic pollutants are planned for comparison and verification purposes: (a) A significant methodological enhancement of the modeling at the nanoscale level is planned. This includes the application of force-field based methods with respect to more realistic models covering larger spatial and time scales and the development of more reliable force-field parameters for organic-inorganic intermolecular interactions. Monte Carlo and molecular dynamic approaches are intended for the calculation of thermodynamic properties. (b) To develop more realistic structural models for simulations of interactions within the soil interfaces at a molecular level and for larger spatial scales than available at present. A significant part thereof will be the development of models of soil constituents not available so far and improve existing models. (c) We plan to conduct model sorption experiments with four of the organic compounds and model sorbents and finally (d) to compare and link the theoretical outcome of the modelling to experimental results. The final objective is to contribute to a toolbox of theoretical methods for a quick first assessment of the potential behaviour of new compounds in soil interfaces (within the overall six years period).
Bodenkunde Bodenchemie Theoretische Chemie
Publikationen
Thermodynamical properties of nechmark hydrogen-bonded systems using molecular dynamics and Monte Carlo methods
Autoren: Pasalic, H., A.J.A. Aquino, D. Tunega, G. Haberhauer, M.H. Gerzabek, H. Lischka Jahr: 2008
Conference & Workshop proceedings, paper, abstract
Surface properties of hydrous iron oxides: a model study
Autoren: Tunega, D., A.J.A. Aquino, G. Haberhauer, M.H. Gerzabek, H. Lischka Jahr: 2008
Conference & Workshop proceedings, paper, abstract
The role of hydrogen bonds and cation-bridges on the thermodynamic stability of humic acids: modeling study
Autoren: Aquino, A.J.A., D. Tunega, H. Pasalic, G. Haberhauer, M.H. Gerzabek, H. Lischka 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
Model study on sorption of polycyclic aromatic hydrocarbons to goethite.
Autoren: Tunega, D; Gerzabek, MH; Haberhauer, G; Totsche, KU; Lischka, H Jahr: 2009
Journal articles
Acid-base properties of a goethite surface model: A theoretical view
Autoren: Aquino, AJA; Tunega, D; Haberhauer, G; Gerzabek, MH; Lischka, H Jahr: 2008
Journal articles
Alkali metal cations on pyrene – A black carbon model
Autoren: Pasalic, H., Tunega, D., Aquino, A., Haberhauer, G., Gerzabek, M.H., Lischka, H. Jahr: 2009
Conference & Workshop proceedings, paper, abstract
Water- and calcium-bridges in nanopores of humic acid models: Static DFT and dynamic DFTB investigations
Autoren: Aquino, A.J.A., Tunega, D., Schaumann, G.E., Gerzabek, M.H., Haberhauer, G., Lischka, H. Jahr: 2009
Conference & Workshop proceedings, paper, abstract
Sorption experiments with MCPA and bentazone on several defined surfaces
Autoren: Friesl-Hanl, W., Haas, U., Haberhauer, G., Gerzabek, M.H. Jahr: 2009
Conference & Workshop proceedings, paper, abstract
Sorption of selected aromatic substances – application of kinetic concepts and quantum mechanical modeling
Autoren: Klepsch, S., Aquino, A.J.A., Haas, U., Tunega, D., Haberhauer, G., Gerzabek, M.H., Lischka, H. Jahr: 2009
Conference & Workshop proceedings, paper, abstract
Acetic acid dimer in various environments
Autoren: Pasalic, H., Tunega, D., Aquino, A., Haberhauer, G., Gerzabek, M.H., Lischka, H. Jahr: 2009
Conference & Workshop proceedings, paper, abstract
Wettability of kalolinite surfaces – A molecular dynamics study
Autoren: Solc, R., Pasalic, H., Tunega, D., Gerzabek, M.H., Lischka, H. Jahr: 2009
Conference & Workshop proceedings, paper, abstract
A DFT study of radical sites in humic acid components
Autoren: Solc, R., Tunega, D., Gerzabek, M.H., Lischka, H. Jahr: 2009
Conference & Workshop proceedings, paper, abstract
Boehmite (γ-AlO(OH)) – theoretical study of structural and mechanical properties
Autoren: Tunega, D., Pasalic, H., Gerzabek, M.H., Lischka, H. Jahr: 2009
Conference & Workshop proceedings, paper, abstract
Thermodynamic stability of hydrogen-bonded systems in polar and nonpolar environments.
Autoren: Pasalic, H; Aquino, AJ; Tunega, D; Haberhauer, G; Gerzabek, MH; Georg, HC; Moraes, TF; Coutinho, K; Canuto, S; Lischka, H Jahr: 2010
Journal articles
Mitarbeiter*Innen
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
01.06.2007 - 31.05.2010
BOKU Partner
Externe Partner
ARC Seibersdorf research BmbH, Biogenetics - Natural Resources, Dep. Environmental Research_x000D_ _x000D_
Univ.Doz. Dipl.Ing. Dr. Georg Haberhauer
partner
Universität Wien, Institut für Theoretische Chemie
Univ.Prof. Dr. Hans Lischka
partner