Interactions of organic compounds with soil components – elucidating mechanisms on a molecular level
Abstract
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. 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. 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.
Publikationen
The stability of the acetic acid dimer in microhydrated environments and in aqueous solution.
Autoren: Pasalic, H; Tunega, D; Aquino, AJ; Haberhauer, G; Gerzabek, MH; Lischka, H Jahr: 2012
Journal articles
COATING OF MODEL SURFACES WITH ORGANIC FUNCTIONAL GROUPS
Autoren: Woche Susanne K., Abraham Priya Mary, Gerzabek Martin H., Goebel Marc-O., Guggenberger Georg, Schaumann Gabriele E., Totsche Kai Uwe, Tunega Daniel, Bachmann Joerg Jahr: 2012
Conference & Workshop proceedings, paper, abstract
HUMIC SUBSTANCES (HS) MODELS – WATER AND CATIONS INTERACTING WITH HS NANOPORES
Autoren: Gerzabek Martin, Aquino Adelia, Tunega Daniel, Haberhauer Georg, Pasalic Hasan, Lischka Hans, Schaumann Gabriele Jahr: 2012
Conference & Workshop proceedings, paper, abstract
Interactions of organic compounds with soil components – elucidating mechanisms on a molecular level.
Autoren: Gerzabek, M.H., Lischka, H., Haberhauer, G., Tunega, D. Jahr: 2013
Forschungsbericht (extern. Auftraggeber)
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
BOKU Project Leader
01.12.2010 - 31.05.2013