Dresden 2026 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 24: French-German Session: Simulation Methods and Modeling of Soft Matter IV

CPP 24.1: Vortrag

Dienstag, 10. März 2026, 11:30–11:45, ZEU/0255

Systematic coarse-graining with density dependent potential: Application to small organic molecules, multicomponent mixtures and polymers — •Sayan Dutta^{1, 2, 3}, Maria C. Lesniewski⁴, W. G. Noid⁴, Denis Andrienko⁵, and Arash Nikoubashman^{2, 3} — ¹Leibniz-Institut für Polymerforschung — ²Technische Universität Dresden — ³Johannes Gutenberg-Universität Mainz — ⁴Pennsylvania State University, University Park, PA, USA — ⁵Max-Planck Institut für Polymerforschung Mainz

Conventional coarse-graining (CG) approaches approximate the underlying many body interactions through effective pair potentials. Although this strategy works well for reproducing structural and thermodynamic properties in bulk systems, it often fails in heterogeneous systems, such as droplets or films, due to the inherently strong density fluctuations in those systems. To address this issue, we incorporated local-density-dependent potentials (LDPs) that treat these many-body contributions explicitly within a mean-field formalism. We develop a CG force-field framework that integrates LDPs, enabling accurate simulation of conjugated organic molecules, organic liquid mixtures, and polymeric systems. This approach provides a more accurate description of thermodynamic and interfacial properties of these systems. Further, it facilitates the establishment of structure-function description that helps in rational designing of functional materials.

Keywords: coarse-graining; many body interactions; local-density-dependent potentials; organic molecules; structure-function description