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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 69: Focus: Polymers in Multi-Component and Aqueous Solutions I - organized by Jens-Uwe Sommer and Debashish Mukherji

CPP 69.10: Talk

Thursday, March 15, 2018, 18:00–18:15, C 130

How robust is atomistic modeling of LCST of polyNIPAM? — Vladimir Palivec, Denis Zadrazil, and •Jan Heyda — University of Chemistry and Technology, Prague, Czech Republic

Poly-N-isopropyl acrylamide (PNIPAM) serves as a role model of thermoresponsive polymers in vast majority of computational studies. Our community relies, almost exclusively, on the OPLS-AA parameterization of PNIPAM, which was found promising in the early publication of Vrabec et al. (DOI: 10.1016/j.fluid.2010.03.025). Despite its usage over almost a decade, our knowledge comes only from independent long simulation runs at set of temperatures. An important warning was raised by a recent work of Kang et al. (DOI: 10.1021/acs.jpcb.6b09165), where microsecond swollen-collapse-swollen transition times were reported even for chain as short as 30mer. Notably, there is no simulation study in which equilibrium thermodynamics and LCST of the PNIPAM model are determined. In this contribution, we invest 1 milion CPU hours to shed light on this missing gap, and critically compare transition thermodynamics of available PNIPAM models.