Berlin 2024 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 21: Poster II

CPP 21.30: Poster

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

Cononsolvency consequences at finite polymer concentration — •Martin Melčák and Jan Heyda — University of Chemistry and Technology, Prague Technicka 5, 16628, Prague 6 - Dejvice, Czech Republic

Cononsolvency, a rare situation in polymer physics, when a mixture of two good solvents creates a poor solvent, is experimentally known and at the macroscopic level is well-described process. However, despite intensive theoretical and simulation research, the microscopic origin and driving forces behind this phenomenon remain unclear. In this contribution, we employ coarse-grained molecular dynamics simulations to model the chain-chain interaction and aggregation of many polymer chains in explicit solvent-cosolvent mixtures. We have systematically varied the strength of monomer-cosolvent interactions, which resulted in cosolvent exclusion, enrichment, or even bridging. We have calculated effective interactions between two polymer chains, providing a link from the cosolvent effect on a single polymer chain to finite polymer concentrations, utilizing the statistical-thermodynamic framework of Kirkwood-Buff theory. Finally, the cosolvent effect on the polymer state is summarized in the form of a phase diagram.

Keywords: coarse-grained model; cosolvent effects; stimuli responsive; cononsolvency; polymer