In cooperation with M. Gerzabek (University
of Natural Resources and Applied Life Sciences, Vienna) and G. Haberhauer
(Austrian
Research Centers Seibersdorf),
joint group members: Adelia Aquino, Daniel
Tunega and Peter Winkler
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In this project interactions of organic material of soils (humic substances (HS), pesticides) with inorganic components (clay) are investigated using quantum chemical methodology. Because of the complexity of HS we select typical functional groups such as carboxyl for studying the interactions. At this stage quantum chemical methods (mostly DFT) have been chosen because in order to obtain reliable benchmark results. The computational methods used can be divided into two classes:
molecular cluster calculations using standard quantum chemical program packages (TURBOMOLE, GAUSSIAN). Large clusters are taken into account by using the ONIOM (high- and low-level methods for the inner and outer parts of the cluster) and the RI-DFT (resolution of the identity, auxiliary basis) techniques. Solvation effects are computed using continuum models (PCM, COSMO)
DFT calculations with periodic boundary conditions using VASP. Static geometry optimizations and molecular dynamics calculations are performed
Water as natural solvent in the contact with surfaces of kaolinite minerals
Adsorption of phenoxyacetic acid derivatives on kaolinite and montmorillonite
Interaction of organic functional groups with phenoxyacetic acid derivatives
Adsorption of PAHs on Goethite
Development and Application of classical force fields
For more information see also the web page of Daniel Tunega.