Project Details
Projekt
Interactions of organic compounds with soil components - elucidating mechanisms on a molecular level
Co-Applicants
Dr. Georg Haberhauer; Privatdozent Dr. Daniel Tunega
Subject Area
Soil Sciences
Term
from 2007 to 2014
Project identifier
Deutsche Forschungsgemeinschaft (DFG) - Project number 41509741
The present project aims at providing in-depth (molecular) information of structural, chemical, and physical chemical properties of biogeochemical interfaces of soils and their interactions with selected organic chemicals. This goal will be achieved mainly by applying different methods of theoretical chemistry in conjunction with experiments performed for selected sets of natural and artificial soils and pure soil constituents and organic pollutants. Major features of the project contain (a) development of extended structural models at the nanoscale to overcome the gap between present theoretical approaches and actual experimental scales, (b) focus on the determination of thermodynamic properties using molecular dynamics and Monte Carlo methods with emphasis on direct usage of quantum mechanical (QM) approaches not feasible so far and on force-field simulations reaching far beyond the scope of the QM approaches, and (c) sorption experiments of selected organic species with artificial soils and pure soil minerals including links and comparisons to theoretical results. Specific emphasis will be laid on supramolecular models of humic substances for the explanation of binding features depending on hydration properties and cation content, modeling of minerals, mineral surfaces and organo-mineral complexes, and black carbon. These projected investigations will be conducted in intensive contact with the experimental and theoretical groups in the framework of the SPP in order to develop the afore-mentioned detailed models and to provide information for the planning and interpretation of the experiments.
DFG Programme
Priority Programmes
Subproject of
SPP 1315:
Biogeochemical Interfaces in Soil
International Connection
Austria
