Berlin 2024 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 21: Poster II

CPP 21.29: Poster

Dienstag, 19. März 2024, 18:00–20:00, Poster E

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

The field of organic semiconductors is largely influenced by diverse molecular compounds which need efficient computational protocols for pre-screening. To reveal the structure-property relationship between the small molecule chemistry and the materials properties that the condensed systems exhibit (like the glass transition temperature), brute-force atomistic molecular simulations are often intractable due to the large gap in relevant length- and time-scales. To tackle these challenges, multi-scale coarse-grained models are promising approaches, which systematically reduce the number of degrees of freedom and smooth the rugged energetic landscapes. Often, the effective coarse-grained potential is approximated by a pairwise interaction which neglects explicit multibody correlations. However, such multibody contributions can play an important role in inhomogeneous systems, such as thin films or droplets, where the local particle density fluctuates strongly. To address this short-coming, we introduce local density dependent potentials (LDP), which include many body interactions in a mean field way. Our computational framework consists of an accurate coarse-grained model, endowed with LDPs, which is expected to improve the coarse-grained model for inhomogeneous systems.

Keywords: Organic semiconductors; glass transition; coarse graining; local density