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, Momoji Kubo, A. Stirling, Akira Miyamoto

研究成果: Article査読

34 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)251-259
ページ数9
ジャーナルJournal of Membrane Science
121
2
DOI
出版ステータスPublished - 1996 12 11

ASJC Scopus subject areas

  • 生化学
  • 材料科学(全般)
  • 物理化学および理論化学
  • ろ過および分離

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