Interactions of organic pollutants with soil components
- Elucidating mechanisms on a molecular level
Prof. Dr. Martin H. Gerzabek/University of Natural Resources and Applied Life Sciences Vienna
Prof. Dr. Hans Lischka/University of Vienna
Doz. Dr. Georg Haberhauer/Austrian Research Centers Seibersdorf
Doz. Dr. Daniel Tunega, Dr. Adelia Aquino, Hasan Pasalic,
Mag. Ursula Haas
a) Selection, improvement and development of simulation approaches.
b) Development of more realistic theoretical models for simulations of interactions
c) Prediction of thermodynamic and spectroscopic quantities and adsorption isotherms
d) Evaluation and linking of theoretical outcomes of the modelling to experimental results
e) The final objective is to develop new tools based on theoretical methods for a quick first assessment of the potential behaviour of new compounds in soil interfaces
The behaviour of organic compounds on the microscale is distinctly influenced by interactions of these compounds on the nanoscale. Theoretical chemical methods can contribute to elucidating basic processes involved.
• cluster and periodic models of soil minerals: montmorillonites, illites, goethite, lepidocrocite
• oligomeric and polymeric models of humic substances (HSs)
• representative pollutants: phenanthrene, fenhexamid, betazone, metalaxyl, MCPA, 2,4-dichlorophenol, polycyclic aromatic hydrocarbons (PAHs)
Specifically we are going to investigate:
• the effect of isomorphic substitutions on sorption capability and activity
• broken chemical bonds and various ways of their saturation with respect to external conditions
• simulations of interactions of a selected group of organic substances with soil organic matter
• sorption by batch experiments with "pure" soil constituents and some of their combinations with a choice of compounds (MCPA, betazon,fenhexamid, metalaxyl).
Cooperations within the priority programme:
• Experimental techniques such as XANES, NMR (TU München) and AFM (FSU Jena) will be used for the complex characterization of the studied samples.
• TU Berlin: adsorption experiments and microcalorimetry
• University Koblenz: soil organic matter models
• TU München: model experiments; complementary batch experiments
Aquino, A.J.A., Tunega, D., Schaumann, G.E., Haberhauer, G., Gerzabek, M.H., Lischka, H.. 2011. The functionality of cation bridges for binding polar groups in soil aggregates. Int. J. Quant. Chem. 111, 1531-1542.
Aquino, A.J.A., Tunega, D., Pašalić, H., Schaumann, G.E., Haberhauer, G., Gerzabek, M.H., Lischka, H. 2011. Study of solvent effect on the stability of water bridge-linked carboxyl groups in humic acid models. Geoderma. 169, 20-26.
Berghout, A., Tunega, D., Zaoui, A. 2010. Density functional theory (DFT) study of the hydration steps of Na+/Mg2+/Ca2+/Sr2+/Ba2+-exchanged montmorillonites. Clays Clay Miner. 58, 174-187.
Smrčok, L., Tunega, D., Ramirez-Cuesta, A.J., Ivanov, A., Valúchová, J. 2010. The combined inelastic neutron scattering (INS) and solid state DFT study of hydrogen atoms dynamics in kaolinite-dimethylsulfoxide intercalate. Clays Clay Miner. 58, 52-61.
Smrčok, L., Tunega, D., Ramirez-Cuesta, A.J., Scholtzová, E. 2010. The combined inelastic neutron scattering (INS) and solid state DFT study of hydrogen atoms dynamics in a highly ordered kaolinite. Phys. Chem. Miner. 37, 571-579.
Aquino, A.J.A., Tunega, D., Schaumann, G.E., Haberhauer, G., Gerzabek, M.H., Lischka, H. 2009. Stabilizing capacity of water bridges in nanopore segments of humic substances: A theoretical investigation. J. Phys. Chem. C 113, 16468-16475.
Benco, L., Tunega, D. 2009. Adsorption of H2O, NH3 and C6H6 on alkali metal cations in internal surface of mordenite and in external surface of smectite: a DFT study. Phys. Chem. Miner. 36, 281-290.
Tunega, D., Gerzabek, M.H., Haberhauer, G., Totsche, K.U., Lischka, H. 2009. Model study on sorption of polycyclic aromatic hydrocarbons on goethite. J. Colloid Interface Sci. 330, 244-249.
Aquino, A.J.A., Tunega, D., Haberhauer, G., Gerzabek, M.H., Lischka, H. 2008. Acid-base properties of a goethite model: A theoretical view. Geochim. Cosmochim. Acta 72, 3587-3602.
Aquino, A.J.A., Tunega, D., Pašalić, H., Haberhauer, G., Gerzabek, M.H., Lischka, H. 2008. The thermodynamic stability of hydrogen-bonded and cation-bridged complexes of humic acid models - a theoretical study. Chem. Phys. 349, 69-76.
Tunega, D., Aquino, A.J.A., Haberhauer, G., Gerzabek, M.H., Lischka, H. 2008. Hydrogen bonds and solvent effects in soil processes: A theoretical view. In: S. Canuto (ed.): Solvation Effects on Molecules and Biomolecules. Challanges and Advances in Computational Chemistry and Physics 6, 321-347.