Modelling of thermosensitive stereoregular polymers within MARTINI coarse-grained force-field: poly(N-isopropylacrylamide) as a benchmark case

Abstract

In this article we introduce the MARTINI model of a widely used thermoresponsive polymer, Poly(N-isopropylacrylamide). Importantly, our model takes into account polymer's stereoregularity (i.e. tacticity). We highlight the effect of changing the polarity of coarse-grained particles comprising the polymer on its ability to exhibit a temperature-dependent coil-to-globule transition. Our approach allows to study the behavior of thermoresponsive polymers at large time and length scales.

10 pages, 4 figures

References in corpus (2)

• Molecular Description of the Coil-to-Globule Transition of Poly(N-isopropylacrylamide) in Water/Ethanol Mixture at Low Alcohol Concentration
• Molecular insights on Poly(N-isoproylacrylamide) coil-to-globule transition induced by pressure

Cited by in corpus (2)

• Martini 3 application for the design of bistable nanomachines
• Coarse-graining bistability with the Martini force field