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

doi:10.1016/j.cjche.2019.12.011

摘要/Abstract

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 (T_G), 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

Abstract: 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 (T_G), X-ray diffraction (XRD) and equilibrium density have calculated and acceptable results have obtained.

Key words: Separation, Mixed Matrix Membranes, Molecular Dynamics, Monte Carlo, Pebax 1656/Psf, ZIF-90

Ali Hatami, Iman Salahshoori, Niloufar Rashidi, Danial Nasirian. 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[J]. 中国化学工程学报, 2020, 28(9): 2267-2284.

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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

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

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