SCI和EI收录∣中国化工学会会刊

Chinese Journal of Chemical Engineering ›› 2020, Vol. 28 ›› Issue (9): 2267-2284.DOI: 10.1016/j.cjche.2019.12.011

• Separation Science and Engineering • Previous Articles     Next Articles

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 Hatami1, Iman Salahshoori1, Niloufar Rashidi1, Danial Nasirian2   

  1. 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
  • Received:2019-10-21 Revised:2019-11-30 Online:2020-10-21 Published:2020-09-28
  • Contact: Iman Salahshoori

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 Hatami1, Iman Salahshoori1, Niloufar Rashidi1, Danial Nasirian2   

  1. 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
  • 通讯作者: Iman Salahshoori

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 (TG), 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

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