Molecular dynamics simulation of poly-m-phenylene isophthalamide polymer membrane modified by UiO-66 (NH2) MOF for separation of toluene/methanol mixture

Vladimir Y. Bazaikin,Andrei V. Komolkin,Denis A. Markelov

Journal of Molecular Liquids（2023）

引用 0|浏览0

暂无评分

摘要

•MD simulations of PMIA and PMIA/MOF with microsecond trajectories are performed.•In PMIA membrane toluene forms clusters, methanol penetrants well through the polymer.•The addition of MOF to the polymer accelerates the translational mobility of methanol.•In PMIA/MOF, toluene molecules “get stuck” inside MOF and its surface.

查看译文

关键词

Molecular dynamics simulation,Poly-m-phenylene isophthalamide,UiO-66(NH2),Pervaporation,Methanol,Membranes

AI 理解论文

溯源树

样例

生成溯源树，研究论文发展脉络

Chat Paper

正在生成论文摘要