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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 35: Poster Session II

CPP 35.50: Poster

Wednesday, March 29, 2023, 11:00–13:00, P1

Kirkwood-Buff theory approach towards cosolvent effects on single polymer chain collapse transition — •Martin Melčák, Jakub Smutek, and Jan Heyda — Department of Physical Chemistry, University of Chemistry and Technology, Prague, Technická 5, CZ-16628 Praha 6, Czech Republic

The so-called smart materials are unique for their ability to rapidly and fully reversibly change physical or chemical properties upon exposure to external stimuli, such as temperature, light, pH, or solvent quality. In this contribution, we have taken under focus the prominent example of thermoresponsive polymer, which conformation can be near critical temperature modulated by the addition of small doses of cosolvents. To reveal the microscopic origin of the thermodynamic effect, we employed coarse-grained molecular dynamics simulations of a single polymer chain in mixed solution. The studied model can effectively describe changes in polymer chain conformation as well as the responses of the local solution composition in polymer proximity. Utilizing this fact, we have described and analyzed system thermodynamics in the framework of Kirkwood-Buff theory, which combines the polymer and environmental perspective of cosolvent effect on the polymer transition. Within a single unifying concept, our model is thus capable to quantitatively describe cosolvent effects in three interaction regimes, namely: depleted, weakly binding, and bridging regime.