Dresden 2026 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 21: French-German Session: Simulation Methods and Modeling of Soft Matter III

CPP 21.3: Vortrag

Dienstag, 10. März 2026, 10:15–10:30, ZEU/0255

Sc-cDFT: A Single-Chain Simulation Framework with Classical Density Functional Theory for Polymers — •Raju Lunkad¹, Alejandro Gallegos², Jianzhong Wu³, and Marcus Müller¹ — ¹Institute for Theoretical Physics, Georg-August University, 37077 Göttingen, Germany — ²Department of Chemical and Materials Engineering, New Mexico State University, Las Cruces, New Mexico 88001, United State of America — ³Department of Chemical and Environmental Engineering, University of California, Riverside, CA, United States of America

We present Sc-cDFT, a combination of Single-Chain Simulation with classical Density-Functional Theory (cDFT), for modeling polymer solutions and brushes. In this approach, intramolecular correlations are explicitly treated using Monte-Carlo (MC) simulations, while intermolecular correlations are extracted from cDFT. In this way, we capture structural properties and thermodynamics of multi-chain systems while providing a segment-level description of the dynamic behavior. Importantly, this framework substantially reduces computational cost, enabling the simulation of significantly longer polymer chains that are often inaccessible to fully explicit particle-based simulations. We validate the Sc-cDFT framework for hard-sphere polymer solutions and brushes by comparing polymer configurations and the segmental density profiles with fully explicit particle-based simulations, showing quantitative agreement.

Keywords: Single-Chain Simulation; Monte Carlo Simulation; cDFT; inter- and intra-molecular interactions