Development of dual ensemble Monte Carlo program and its application to the CO2/N2 separation

Y. Kobayashi, K. Mizukami, Y. Oumi, H. Takaba, M. Kubo, K. Teraishi, A. Miyamoto

Research output: Contribution to journalConference articlepeer-review

6 Citations (Scopus)


A novel Monte Carlo simulation named as Dual Ensemble Monte Carlo (DEMC) method is developed for the investigation of the membrane separation process. In this method the spatial combination of Grand Canonical MC and Canonical MC techniques is employed. The DEMC method can be used to calculate the separation factor at a specific chemical potential gradient. At first, a check on the accuracy of the DEMC method is made by generating gas density gradient between two reservoir regions. Thereafter, we applied this method to CO2/N2 gas separation by inorganic membranes and calculated the separation factor dependence on the size of micropore in membranes.

Original languageEnglish
Pages (from-to)187-196
Number of pages10
JournalMolecular Simulation
Issue number3-4
Publication statusPublished - 2000 Jan 1
EventProceedings of the Virtual Conference Applications and Methodology of Molecular Simulation in the Physical and Biological Sciences -
Duration: 1999 Apr 191999 May 4


  • Inorganic membrane
  • Monte Carlo method
  • Separation

ASJC Scopus subject areas

  • Chemistry(all)
  • Information Systems
  • Modelling and Simulation
  • Chemical Engineering(all)
  • Materials Science(all)
  • Condensed Matter Physics


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