Unravelling the pore network and gas dynamics in highly adaptive rubbery organic frameworks.

ABSTRACT: Rubbery organic frameworks-ROFs have recently emerged as an intriguing class of dynamers by virtue of reversible connections between their building units. Their highly adaptative features at the origin of their spectacular self-healing properties made them also attractive candidates for the development of gas-selective membranes combining high selectivity and fast permeability. So far, little is known on the origin of this unique trait and this clearly hampers the exploitation of this class of dynamers in many areas where stimuli-responsive pore dynamics is of great importance. To address this lack of fundamental knowledge, herein we unravel the self-assembly process of ROFs via the development of an advanced computational methodology combining quantum and force field molecular simu

SUBMITTER: Dupuis R 

PROVIDER: S-EPMC9093169 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature