Dresden 2020 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 69: Focus: Fundamentals of molecular liquids, ionic liquids and mixtures II

CPP 69.11: Talk

Wednesday, March 18, 2020, 18:15–18:30, ZEU 222

Thermodynamics of NiPAM in Water: Insight from Experiments, Simulations and KB-Analysis — Jakub Polak, Daniel Ondo, and •Jan Heyda — University of Chemistry and Technology, Prague, Czechia

The behavior of thermoresponsive polymer PNiPAM in aqueous solutions attracted a lot of interest. Strikingly, the physico-chemical properties of aqueous NiPAM are similarly rich, but our knowledge is far from being complete. This stems from the lack of accurate thermodynamic data and quantitative model for atomistic simulations. In this joined study, we have probed the thermodynamic behavior of aqueous NiPAM by experimental methods, MD simulations, and Kirkwood-Buff (KB) analysis at ambient conditions.

From the partial molar volumes and simultaneously correlated osmotic coefficients, with excess partial molar enthalpies of NiPAM in water the concentration and temperature dependence of KB-integrals was determined. Microscopic insight in NiPAM-NiPAM, NiPAM-water, and water-water interactions is gathered from atomistic MD simulations, employing a novel NiPAM force-field, which reproduces KB-integrals and macroscopic thermodynamic quantities.