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 Iman Salahshoori Niloufar Rashidi Danial Nasirian 

机构地区：[1]Department of Chemical Engineering,Science and Research Branch,IslamicAzad University,Tehran,Iran [2]Department of Chemical Engineering,Shahreza Branch,IslamicAzad University,Isfahan,Iran

出　　处：《Chinese Journal of Chemical Engineering》2020年第9期2267-2284,共18页中国化学工程学报（英文版）

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,Psf neat Pebax/Psf composite and Pebax/Psf composite filled with ZIF-90 particles have been investigated.By adding Psf to Pebax matrix,the selectivity of CO2/CH4 and CO2/N2 gases has significantly increased.In addition,adding ZIF-90 particles to the Pebax/Psf composite 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.

关 键 词：Separation Mixed Matrix Membranes Molecular Dynamics Monte Carlo Pebax 1656/Psf ZIF-90 

分 类 号：TQ028.8[化学工程]