Effect of gas molecule affinities on CO2 separation from the CO2/N2 gas mixture using inorganic membranes as investigated by molecular dynamics simulation

H. Takaba, K. Mizukami, M. Kubo, A. Stirling, A. Miyamoto

Research output: Article

33 Citations (Scopus)

Abstract

Applying molecular dynamics simulation and computer graphics methods we have investigated the dynamic behavior of the separation process of CO2 from the CO2/N2 gas mixture in inorganic membranes at high temperatures. We have demonstrated that the permeation dynamics follows the Knudsen diffusion mechanism in our model system that has a slit-like pore of 6.3 Å. We have analyzed the effect of affinities of gas molecules for the membrane wall on the permeation to predict the optimal affinity strength for high selectivity of CO2. Our results indicate that in the model with the 600 K and 200 K affinities for CO2 and N2, respectively, we can obtain a high selectivity of CO2 even if the temperature is 1073 K. It is also shown that there is an optimal range for the CO2 affinity for the membrane wall to achieve good separation, which was estimated as the range of 400-600 K in our system, if the affinity of N2 is always weaker than that of CO2.

Original languageEnglish
Pages (from-to)251-259
Number of pages9
JournalJournal of Membrane Science
Volume121
Issue number2
DOIs
Publication statusPublished - dec. 11 1996

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Molecular Dynamics Simulation
Gas mixtures
gas mixtures
affinity
Molecular dynamics
Gases
molecular dynamics
membranes
Membranes
Permeation
Molecules
Computer simulation
gases
Molecular Computers
Graphic methods
Computer Graphics
molecules
Temperature
simulation
Computer graphics

ASJC Scopus subject areas

  • Filtration and Separation
  • Polymers and Plastics

Cite this

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title = "Effect of gas molecule affinities on CO2 separation from the CO2/N2 gas mixture using inorganic membranes as investigated by molecular dynamics simulation",
abstract = "Applying molecular dynamics simulation and computer graphics methods we have investigated the dynamic behavior of the separation process of CO2 from the CO2/N2 gas mixture in inorganic membranes at high temperatures. We have demonstrated that the permeation dynamics follows the Knudsen diffusion mechanism in our model system that has a slit-like pore of 6.3 {\AA}. We have analyzed the effect of affinities of gas molecules for the membrane wall on the permeation to predict the optimal affinity strength for high selectivity of CO2. Our results indicate that in the model with the 600 K and 200 K affinities for CO2 and N2, respectively, we can obtain a high selectivity of CO2 even if the temperature is 1073 K. It is also shown that there is an optimal range for the CO2 affinity for the membrane wall to achieve good separation, which was estimated as the range of 400-600 K in our system, if the affinity of N2 is always weaker than that of CO2.",
keywords = "Affinity membranes, CO removal, Gas separation, Inorganic membranes, Molecular dynamics simulation",
author = "H. Takaba and K. Mizukami and M. Kubo and A. Stirling and A. Miyamoto",
year = "1996",
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doi = "10.1016/S0376-7388(96)00193-7",
language = "English",
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pages = "251--259",
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TY - JOUR

T1 - Effect of gas molecule affinities on CO2 separation from the CO2/N2 gas mixture using inorganic membranes as investigated by molecular dynamics simulation

AU - Takaba, H.

AU - Mizukami, K.

AU - Kubo, M.

AU - Stirling, A.

AU - Miyamoto, A.

PY - 1996/12/11

Y1 - 1996/12/11

N2 - Applying molecular dynamics simulation and computer graphics methods we have investigated the dynamic behavior of the separation process of CO2 from the CO2/N2 gas mixture in inorganic membranes at high temperatures. We have demonstrated that the permeation dynamics follows the Knudsen diffusion mechanism in our model system that has a slit-like pore of 6.3 Å. We have analyzed the effect of affinities of gas molecules for the membrane wall on the permeation to predict the optimal affinity strength for high selectivity of CO2. Our results indicate that in the model with the 600 K and 200 K affinities for CO2 and N2, respectively, we can obtain a high selectivity of CO2 even if the temperature is 1073 K. It is also shown that there is an optimal range for the CO2 affinity for the membrane wall to achieve good separation, which was estimated as the range of 400-600 K in our system, if the affinity of N2 is always weaker than that of CO2.

AB - Applying molecular dynamics simulation and computer graphics methods we have investigated the dynamic behavior of the separation process of CO2 from the CO2/N2 gas mixture in inorganic membranes at high temperatures. We have demonstrated that the permeation dynamics follows the Knudsen diffusion mechanism in our model system that has a slit-like pore of 6.3 Å. We have analyzed the effect of affinities of gas molecules for the membrane wall on the permeation to predict the optimal affinity strength for high selectivity of CO2. Our results indicate that in the model with the 600 K and 200 K affinities for CO2 and N2, respectively, we can obtain a high selectivity of CO2 even if the temperature is 1073 K. It is also shown that there is an optimal range for the CO2 affinity for the membrane wall to achieve good separation, which was estimated as the range of 400-600 K in our system, if the affinity of N2 is always weaker than that of CO2.

KW - Affinity membranes

KW - CO removal

KW - Gas separation

KW - Inorganic membranes

KW - Molecular dynamics simulation

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U2 - 10.1016/S0376-7388(96)00193-7

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SP - 251

EP - 259

JO - Jornal of Membrane Science

JF - Jornal of Membrane Science

SN - 0376-7388

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