IHSS&IWA26 / BRNO / CZECHIA / 23–28 August 2026 BOOK OF ABSTRACTS 14 KL Molecular Modeling and Simulation of Soil Components Chris Oostenbrink BOKU University, Department of Natural Sciences and Sustainable Resources, Institute for Molecular Modeling and Simulation, Muthgasse 18, 1190 Vienna, Austria 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.
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