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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 20: Poster Session I

CPP 20.15: Poster

Montag, 12. März 2018, 17:30–19:30, Poster A

Thermodynamics of polyNIPAM -- simulation study — •Vladimir Palivec, Denis Zadrazil, and Jan Heyda — University of Chemistry and Technology, Prague, Czech Republic

Among thermoresponsive polymers, Poly-N-isopropyl acrylamide (PNIPAM), plays a prominent role, both in simulations, theory, and in applications. Nevertheless, the microscopic description of a PNIPAM chain collapse transition above the LCST is still puzzling and challenges the computational chemists for last decades. In this contribution, we have employed large-scale atomistic computer simulations of single PNIPAM chain in explicit water. We have analyzed swollen-to-collapse transition thermodynamics and the values were compared with in house performed experimental data, such as calorimetric or volumetric.