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Poly-N-isopropylacrylamide (PNIPAM) phase diagram is explored in a wide rangeof temperature and pressure using extensive all-atom molecular dynamicssimulations. By exploiting a simple model of an atactic linear polymer chain,we provide novel insights into PNIPAM coil-to-globule transition addressing theroles played by both temperature and pressure. We find that a coil-to-globuletransition exists up to large pressures, undergoing an intriguing reentrantbehavior of the lower critical solution temperature with increasing pressure inagreement with experimental observations. Furthermore, we report the existenceof a new kind of globular state at high pressures, again confirmingexperimental results: this is characterized by a more structured hydrationshell, that is closer to PNIPAM hydrophobic domains, with respect to theatmospheric pressure counterpart. Our results clearly show that temperature andpressure induce PNIPAM coil-to-globule transition through different molecularmechanisms, opening the way for a systematic use of both thermodynamicparameters to tune the location of the transition and the properties of theassociated swollen/collapsed states.

Molecular insights on Poly(N-isoproylacrylamide) coil-to-globule transition induced by pressure