Nov 3 – 4, 2022
Europe/Prague timezone

Kirkwood-Buff theory approach towards cosolvent effects on single polymer chain collapse transition

Not scheduled
atrium (IT4Innovations)



Studentská 6231/1B 708 00 Ostrava-Poruba
Poster Poster session Conference Dinner and Poster Session


Jan Heyda (University of Chemistry and Technology, Prague)


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.

Primary authors

Martin Melčák Mr Jakub Smutek (University of Chemistry and Technology, Prague) Jan Heyda (University of Chemistry and Technology, Prague)

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