Deswelling Mechanisms of PNIPAM Grafted in Nanochannels: A Molecular Dynamics Simulation Study.
Langmuir
; 40(14): 7692-7700, 2024 Apr 09.
Article
in En
| MEDLINE
| ID: mdl-38546150
ABSTRACT
Porous thermosensitive hydrogels exhibit a more flexible strategy for freshwater capture compared to conventional hydrogels. This study employs molecular dynamics (MD) simulation to investigate the deswelling behavior of poly(N-isopropylacrylamide) (PNIPAM) grafted within the nanochannel, aiming to elucidate the deswelling elimination process at various temperatures. Notably, a distinct phase separation is observed at specific temperatures above the lower solution temperature (LCST). Furthermore, this study takes the effect of heat flux into account, wherein distinct heat fluxes lead to varying levels of phase separation between water and the polymer. Specifically, the number of hydrogen bonds, volume of polymer chains, and density distribution of water molecules are statistically analyzed to reveal the mechanism of phase separation in a thermosensitive hydrogel. These findings provide insight into the accelerated deswelling kinetics of the PNIPAM polymer chain, which has guiding significance for the field of water harvesting by the enhancement of the water release capacity in thermosensitive hydrogels.
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Language:
En
Journal:
Langmuir
Journal subject:
QUIMICA
Year:
2024
Document type:
Article
Country of publication:
United States