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

Ali Hatami; Iman Salahshoori; Niloufar Rashidi; Danial Nasirian

doi:10.1016/j.cjche.2019.12.011

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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

Separation Science and Engineering | Updated：2026-01-06

- 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
- 中国化学工程学报（英文版） 2020年28卷第9期页码：2267-2284
- Affiliations：
  
  1. Department of Chemical Engineering, Science and Research Branch, Islamic Azad University, Tehran,Iran
  2. Department of Chemical Engineering, Shahreza Branch, Islamic Azad University, Isfahan,Iran
- Author bio：
- Funds：
- DOI：10.1016/j.cjche.2019.12.011
  中图分类号：
- 纸质出版：2020
- Accepted：
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Ali Hatami, Iman Salahshoori, Niloufar Rashidi, 等. 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（英文版）, 2020,28(9):2267-2284. DOI: 10.1016/j.cjche.2019.12.011.

, CH
Ali Hatami, Iman Salahshoori, Niloufar Rashidi, 等. 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（英文版）, 2020,28(9):2267-2284. DOI: 10.1016/j.cjche.2019.12.011. DOI：

, CH DOI： 10.1016/j.cjche.2019.12.011.

摘要

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 CO

and N

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 CO

/CH

and CO

gases has significantly increased. In addition

adding ZIF-90 particles to the Pebax/Psf composite increased the permeability of CO

and N

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 (

)

X-ray diffraction (XRD) and equilibrium density have calculated

and acceptable results have obtained.

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