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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 28: Modeling and Simulation of Soft Matter III

CPP 28.1: Vortrag

Mittwoch, 19. März 2025, 15:00–15:15, H34

Many-body potentials and optimized mapping schemes for systematic coarse-graining of small conjugated molecules — •Sayan Dutta^1,2,3, Muhammad Nawaz Qaisrani⁴, Denis Andrienko⁴, and Arash Nikoubashman^1,2,3 — ¹Johannes Gutenberg-Universität, Mainz, Germany — ²Leibniz-Institut für Polymerforschung, Dresden, Germany — ³Technische Universität Dresden, Dresden, Germany — ⁴Max-Planck Institut für Polymerforschung, Mainz, Germany

Bottom-up coarse-graining approaches frequently focus on reproducing structural order parameters, ensuring consistency with structural properties from the underlying atomistic model. However, these methods often struggle to predict thermodynamic quantities accurately, leading to challenges in transferability. Furthermore, the coarse-grained (CG) potential is typically highly sensitive to the mapping scheme, introducing representability issues. Recent CG models increasingly enhance traditional pair potentials by incorporating a potential that depends on the local density around each CG particle, which effectively includes many-body interactions in a mean-field approximation. We introduce local density dependent potentials based framework in the CG force-field for small conjugated molecules, which are widely used in the field of organic photovoltaic materials. Our framework captures the local density around each mapped CG site to ensure structural and thermodynamic accuracy, while enhancing computational efficiency compared to its atomistic counterparts.

Keywords: coarse-graining; transferability; representability; local density; inhomogeneous systems