Molecular dynamics simulations of metal-organic frameworks as membranes for gas mixtures separation Academic Article uri icon


  • We use molecular dynamics simulations to analyze the dynamic behavior of the CO2/N2 and CO2/CH4 gas mixtures through IRMOF-1 and Cu-BTC metal-organic frameworks-based membranes. Two approaches are considered to simulate the membrane system: permeation at constant pressure gradient and permeation at variable pressure gradient. The results show that both materials would work similarly to separate CO2/N2 and that Cu-BTC is the most acceptable to separate CO2/CH4 gas mixtures. The roles of diffusion and adsorption are clearly elucidated from the simulations. These simulation results also demonstrate how metal-organic framework properties influence the separation ability of the membrane and help to understand the dynamic mechanism of the process at a molecular level thus providing orientations that may guide experimental work. 2012 Elsevier B.V.

published proceedings


altmetric score

  • 0.25

author list (cited authors)

  • Cabrales-Navarro, F. A., Gomez-Ballesteros, J. L., & Balbuena, P. B.

citation count

  • 34

complete list of authors

  • Cabrales-Navarro, Fredy A||Gomez-Ballesteros, Jose L||Balbuena, Perla B

publication date

  • January 2013