All-Atom Molecular Dynamics Simulations of the Temperature Response of Poly(glycidyl ether)s with Oligooxyethylene Side Chains Terminated with Alkyl Groups.

ABSTRACT: Recently, experimental investigations of a class of temperature-responsive polymers tethered to oligooxyethylene side chains terminated with alkyl groups have been conducted. In this study, aqueous solutions of poly(glycidyl ether)s (PGE) with varying numbers of oxyethylene units, poly(methyl(oligooxyethylene)_n glycidyl ether) (poly(Me(EO)_nGE)), and poly(ethyl(oligooxyethylene)_n glycidyl ether) (poly(Et(EO)_nGE) (n = 0, 1, and 2) were investigated by all-atom molecular dynamics simulations, focusing on the thermal responses of their chain extensions, the recombination of intrapolymer and polymer-water hydrogen bonds, and water-solvation shells around the alkyl groups. No clear relationship was established between the phase-transition temper

SUBMITTER: Terada E 

PROVIDER: S-EPMC10220528 | biostudies-literature | 2023 May

REPOSITORIES: biostudies-literature