PROGRAMME

Friday, 21 October 2005
Registration of participants 8.00-8.45
Welcome addresses by the Vicerector for Research of the University of Natural Resources and Applied Life Sciences, Martin H. Gerzabek, the chairman of Division 2 of the IUSS, Nicola Senesi and the chairman of the Commission Soil Chemistry of the IUSS, Alessandro Piccolo 9.00-9.15

Morning sessions: chairman - K-U Totsche
Neal T Skipper (invited talk): Molecular Modelling of Fluid Structure and Dynamics in Clays 9.15-10.00
Artur Meleshyn: Monte Carlo Simulations of Interlayer Expansion and Structure of HDPy-modified Na-Montmorillonite 10.00-10.30
   Coffee break
 10.30-11.00
James D. Kubicki (invited talk): Surface Complex Structures Modeled with Ab Initio Calculations: Arsenate, Sulfate, and Phosphate 11.00-11.45
Daniel Tunega: Ab initio Molecular Dynamics of Clay Mineral Surfaces and Interfaces 11.45-12.15
   Lunch break
 12.15-14.00

Afternoon sessions: chairman - H. Lischka
Brian J. Teppen (invited talk): We think we can simulate interlayer structures of clays, but what about adsorption energies?
 14.00-14.45
Marco C. Nascimento (invited talk): Modelling the diffusion of metal cations in zeolites: applications to the development of slow-release systems for soil protection
 14.45-15.30
Rupert Tscheliessnig: Adsorption of Benzole from Aqueous Solution - MD studies
15.30-16.00
   Coffee break
 16.00-16.30
Hans-Rolf Schulten: A Molecular Simulation Study of the Micellar Association of Model Dissolved Organic Matter 16.30-17.00
M.S.P. Mundim: X-ray Studies of Intercalation and Diffusion in Clays: Connection between Simulations and Experiment 17.00-17.30
Kristian Paul: Sulfate Coordination and Speciation on Gibbsite: Results from Attenuated Total Reflectance Fourier Transform Infrared Spectroscopy and Molecular Orbital/Density Functional Theory Calculations 17.30-18.00
POSTER SESSION
  • Adelia J. A. Aquino: Catalytic Effect of Clay Mineral Surfaces on Amide Bond Formation - Theoretical Study
  • Georg J. Lair: Sorption Behaviour of Cu, Cd and Zn in Soils Influenced by Long-term Management - an Empirical Case Study
  • Peter Winkler: Modelling of the Adsorption of Organic Molecules on Clay Mineral Surfaces
    		•  18.00
     
    about 20.00:

    Invitation by the mayor of Vienna to a typical local dinner at "Heuriger Fuhrgasslhuber"

    Neustift am Walde 68, 1190 Vienna

    Saturday, 22 October 2005

    Morning sessions: chairman - J. Kubicki
    Christian Niederer: Sorption Equilibrium of Organic Vapours in Soil Organic Matter: Experiments and Modelling 9.00-9.30
    Hans Lewandowski: The 15N-CPMAS NMR Spectra of Simazine -Measurements and DFT Calculations 9.30-10.00
    Stefan Sokolowski: Density Functional Theory for Adsorption of Chain Molecules 10.00-10.30
       Coffee break
    		 10.30-11.00
    Satoshi Endo: Application of Polyparameter Linear Free Energy Relationship for Predicting Sorption of Organic Contaminants 11.00-11.30
    Kai-Uwe Totsche: Sorption of PAH to soil minerals. Results from bench scale studies and molecular modeling 11.30-12.00
    Lise Lucas: Characterizing the behavior of chlorinated solvents using an innovative semi-empirical method on polluted sites 12.00-12.30
       Lunch break
    		 12.30-14.00

    Afternoon session: chairman - D. Tunega
    Ralf Müller: Problems of Ascertainment of Pollutions of Soils by Heavy Metals by Extraction 14.00-14.30
    Alessandro Piccolo: The supramolecular structure of soil organic Carbon. Implications in plant and environmental sciences 14.30-15.00
    Martin H. Gerzabek: Soil Characteristics Governing Adsorption Properties - Experimental Evidence Versus Molecular Modeling 15.00-15.30
    Concluding Remarks - Martin H. Gerzabek 15.30
     

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