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

doi:10.1080/08927020008044124

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 journal › Conference article › peer-review

6 Citations (Scopus)

Abstract

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 language	English
Pages (from-to)	187-196
Number of pages	10
Journal	Molecular Simulation
Volume	25
Issue number	3-4
DOIs	https://doi.org/10.1080/08927020008044124
Publication status	Published - 2000 Jan 1
Event	Proceedings of the Virtual Conference Applications and Methodology of Molecular Simulation in the Physical and Biological Sciences - Duration: 1999 Apr 19 → 1999 May 4

Keywords

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

Access to Document

10.1080/08927020008044124

Cite this

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

abstract = "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.",

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T1 - Development of dual ensemble Monte Carlo program and its application to the CO2/N2 separation

AU - Kobayashi, Y.

AU - Mizukami, K.

AU - Oumi, Y.

AU - Takaba, H.

AU - Kubo, M.

AU - Teraishi, K.

AU - Miyamoto, A.

PY - 2000/1/1

Y1 - 2000/1/1

N2 - 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.

AB - 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.

KW - Inorganic membrane

KW - Monte Carlo method

KW - Separation

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