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

TL;DR

This paper develops a MARTINI coarse-grained model for poly(N-isopropylacrylamide), incorporating stereoregularity, to study its temperature-responsive coil-to-globule transition at large scales.

Contribution

It introduces a stereoregular MARTINI model for thermoresponsive polymers, enabling large-scale simulations of temperature-dependent behavior.

Findings

Polarity changes affect coil-to-globule transition.

Model captures stereoregularity effects.

Enables large-scale thermoresponsive polymer studies.

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.