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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 12: Modeling and Simulation of Soft Matter II

CPP 12.5: Talk

Monday, March 27, 2023, 16:30–16:45, MER 02

Salt effects on N-isopropylacrylamide in aqueous solutions. Experimental measurements, Kirkwood-Buff theory and computer simulation — Jakub Polák, •Daniel Ondo, and Jan Heyda — Department of Physical Chemistry, University of Chemistry and Technology, Prague, Technická 5, 166 28 Prague 6, Czech Republic

In this work, we investigate salt-specific effects on N-isopropylacrylamide (NiPAM) by means of densimetry and vapor pressure osmometry, employing family of sodium and guanidinium salts from low NiPAM concentration up to the solubility limit. Employing Kirkwood-Buff (KB) theory, complete set of effective pair interactions, KB-integrals, at any composition are determined, serving as a bridge to well calibrated molecular dynamics (MD) simulation. All atom MD simulations were used in direct analogy to the experiments and volumetric properties determined. For the first time, in-silico vapor pressure osmometry experiment was performed and excess osmolality evaluated from ternary solution structure. Finally, we establish a strong correlation between salt effect on NiPAM hydration and the salting-out ability of studied salts.