Unknown

Dataset Information

0

Molecular insights on poly(N-isopropylacrylamide) coil-to-globule transition induced by pressure.


ABSTRACT: By using extensive all-atom molecular dynamics simulations of an atactic linear polymer chain, we provide microscopic insights into poly(N-isopropylacrylamide) (PNIPAM) coil-to-globule transition addressing the roles played by both temperature and pressure. We detect a coil-to-globule transition up to large pressures, showing a reentrant behavior of the critical temperature with increasing pressure in agreement with experimental observations. Furthermore, again confirming the experimental findings, we report the existence at high pressures of a new kind of globular state. It is characterized by a more structured hydration shell that is closer to PNIPAM hydrophobic domains, as compared to the globular state observed at atmospheric pressure. Our results highlight that temperature and pressure induce a PNIPAM coil-to-globule transition through different molecular mechanisms, opening the way for a systematic use of both thermodynamic variables to tune the location of the transition and the properties of the associated swollen/collapsed states.

SUBMITTER: Tavagnacco L 

PROVIDER: S-EPMC8247264 | biostudies-literature |

REPOSITORIES: biostudies-literature

Similar Datasets

| S-EPMC5932979 | biostudies-literature
| S-EPMC5233752 | biostudies-literature
| S-EPMC4683450 | biostudies-literature
| S-EPMC1544205 | biostudies-literature
| S-EPMC10537616 | biostudies-literature
| S-EPMC6515630 | biostudies-literature
| S-EPMC6536548 | biostudies-literature
| S-EPMC4280116 | biostudies-other
| S-EPMC6432030 | biostudies-literature