Lorenz Dettmann, M.Sc.
AG Molekulare Quantendynamik, Insitut für Physik, Universität Rostock
spricht zum Thema
Bridging time and length scales for simulations of heterogeneous macromolecular systems through coarse graining
Abstract:
"The significance of soil organic matter (SOM) in environmental contexts, particularly its role in pollutant adsorption, has prompted increased utilization of molecular dynamics (MD) simulations to understand microscopic interactions. Due to the macromolecular nature of SOM, the applicability of MD simulations can be limited, especially when investigating adsorption and diffusion processes.
One way to speed up simulations is the so-called coarse-graining approach.
Using a parametrization procedure, several atoms are grouped together and represented by new particles, reducing the number of interactions and increasing performance.
In this work, a coarse-grained SOM model based on the Vienna Soil Organic Matter Modeler 2 is presented. The performance of the parametrization is tested against structural and thermodynamic properties of SOM components. Comparisons with atomistic systems are used to illustrate the strengths and limitations of the coarse-graining approach. This model serves as a foundation for future investigations encompassing pollutant interactions and varied SOM compositions."
Interessenten sind herzlich eingeladen
Professor Dr. Kühn