Dresden 2017 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 11: Modelling and Simulation of Soft Matter

CPP 11.12: Vortrag

Montag, 20. März 2017, 18:00–18:15, ZEU 255

Studying multicomponent polymer solutions with a particle-based model linked to simple density functional theory — •Jianguo Zhang, Debashish Mukherji, Kurt Kremer, and Kostas Daoulas — Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany

Multicomponent polymer solutions are fascinating systems for polymer physics, due to complex structural, thermodynamic, and rheological properties. Molecular-level mechanisms controlling these properties are only partially understood, which complicates technological applications, e.g. coating processes. This knowledge gap motivates our study, where we investigate ternary (polymer, solvent, cosolvent) mixtures using a mesoscopic particle-based model. Polymers and (co)solvent molecules are described [1] as worm-like chains and single beads, respectively. Non-bonded interactions are introduced through a polynomial functional, which is third order in local component densities. Analytical mean-field results for equations-of-state and compressibility facilitate the parameterization of the model. The functional-based definition serves as a framework for Monte Carlo simulations using a simple particle-to-mesh scheme. Different scenarios for polymer solubility in solvent and cosolvent are considered. In the dilute regime, the model reproduces co-non-solvency behavior observed previously with a generic microscopic model [2]. Conformational and structural properties at different concentrations are studied, modeling polymer films exposed to solvent-cosolvent vapor at different partial pressures. [1] Zhang et al, EPJ SP 2016. [2] Mukherji et al, Nat Commun 2014.

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