Dr. Chris Oostenbrink
Institute of Molecular Modeling and Simulation, Boku Vienna
will speak on the topic
Molecular Modeling and Simulation of Soil Components
Abstract:
Molecular dynamics simulations give insight into molecular processes at a resolution that is often inaccessible by experiments. The structure and (thermo)dynamics of small molecules interacting with various media are commonly studied by computer simulations in material sciences and biomolecular sciences. However, extensive molecular simulations of soil constituents are hampered by ill-defined molecular systems and restrictions in the description of the relevant interactions. The Vienna Soil Organic-Matter Modeler opened a way to create realistic models of such systems, allowing to link macroscopic properties to molecular interactions and processes. In particular the interactions with small organic molecules and with mineral surfaces are of high relevance. I will highlight some of our recent developments to advance the field of molecular simulations on soil components.
Interested parties are cordially invited
Professor Dr. Kühn