The effect of ZIF-90 particle in Pebax/Psf composite membrane on the transport properties of CO2, CH4 and N2 gases by Molecular Dynamics Simulation method

• 作者: Ali Hatami Danial Nasirian Iman Salahshoori Niloufar Rashidi
• 来源期刊: 中国化学工程学报（英文版）
• 年，卷（期）: 2020,（9）
• 所属期刊栏目: Separation Science and Engineering
• 页码范围: 2267-2284
• 页数: 18页
• 语种: 英文

摘要

Nowadays,mixed matrix membranes (MMMs) have considered by many researchers to overcome the problems of polymeric membranes.In addition,molecular dynamics (MD) and Monte Carlo (MC) simulation Methods are suitable tools for studying transport properties and morphology in MMMs.For this purpose,in this study using material studio 2017 (MS) software,the transport properties of CO2,CH4 and N2 in Pebax,Psfneat Pebax/Psf composite and Pebax/Psf composite filled with ZIF-90 particles have been investigated.By adding Psfto Pebax matrix,the selectivity of CO2/CH4 and CO2/N2 gases has significantly increased.In addition,adding ZIF-90 particles to the Pebax/Psfcomposite increased the permeability of CO2,CH4 and N2 compared to neat and composite membranes.The morphological properties of the membranes,such as the fractional free volume (FFV),radial distribution function (RDF),glass transition temperature (TG),X-ray diffraction (XRD) and equilibrium density have calculated and acceptable results have obtained.