Molecular dynamics simulation of iso- and n-butane permeations through a ZSM-5 type silicalite membrane

Hiromitsu Takaba; Ryo Koshita; Koichi Mizukami; Yasunori Oumi; Nobuyasu Ito; Momoji Kubo; Adil Fahmi; Akira Miyamoto

doi:10.1016/S0376-7388(97)00099-9

Molecular dynamics simulation of iso- and n-butane permeations through a ZSM-5 type silicalite membrane

Hiromitsu Takaba, Ryo Koshita, Koichi Mizukami, Yasunori Oumi, Nobuyasu Ito, Momoji Kubo, Adil Fahmi, Akira Miyamoto

Research output: Contribution to journal › Article › peer-review

45 Citations (Scopus)

Abstract

Molecular dynamics simulation of the permeation processes of single and mixed gases of iso- and n-butane through a ZSM-5 type silicalite membrane are presented. After 200 ps of simulation time the permeation of n-butane is observed whereas the permeation of iso-butane is not observed. The permeation of n-butane at 373 K takes place after the saturation of the zeolite pores, whereas at higher temperature, 773 K, it occurs without significant pores saturation. The calculated permeability of n-butane is close to experimental data. The permeation of the gas mixture shows that the membrane can separate the two isomers, n-butane permeates whereas iso-butane does not.

Original language	English
Pages (from-to)	127-139
Number of pages	13
Journal	Journal of Membrane Science
Volume	134
Issue number	1
DOIs	https://doi.org/10.1016/S0376-7388(97)00099-9
Publication status	Published - 1997 Oct 15

Keywords

Butane isomers
Diffusion
Gas separations
Microporous and porous membranes
Theory

ASJC Scopus subject areas

Biochemistry
Materials Science(all)
Physical and Theoretical Chemistry
Filtration and Separation

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Molecular dynamics simulation of iso- and n-butane permeations through a ZSM-5 type silicalite membrane. / Takaba, Hiromitsu; Koshita, Ryo; Mizukami, Koichi; Oumi, Yasunori; Ito, Nobuyasu; Kubo, Momoji; Fahmi, Adil; Miyamoto, Akira.

In: Journal of Membrane Science, Vol. 134, No. 1, 15.10.1997, p. 127-139.

Research output: Contribution to journal › Article › peer-review

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AU - Takaba, Hiromitsu

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AU - Oumi, Yasunori

AU - Ito, Nobuyasu

AU - Kubo, Momoji

AU - Fahmi, Adil

AU - Miyamoto, Akira

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N2 - Molecular dynamics simulation of the permeation processes of single and mixed gases of iso- and n-butane through a ZSM-5 type silicalite membrane are presented. After 200 ps of simulation time the permeation of n-butane is observed whereas the permeation of iso-butane is not observed. The permeation of n-butane at 373 K takes place after the saturation of the zeolite pores, whereas at higher temperature, 773 K, it occurs without significant pores saturation. The calculated permeability of n-butane is close to experimental data. The permeation of the gas mixture shows that the membrane can separate the two isomers, n-butane permeates whereas iso-butane does not.

AB - Molecular dynamics simulation of the permeation processes of single and mixed gases of iso- and n-butane through a ZSM-5 type silicalite membrane are presented. After 200 ps of simulation time the permeation of n-butane is observed whereas the permeation of iso-butane is not observed. The permeation of n-butane at 373 K takes place after the saturation of the zeolite pores, whereas at higher temperature, 773 K, it occurs without significant pores saturation. The calculated permeability of n-butane is close to experimental data. The permeation of the gas mixture shows that the membrane can separate the two isomers, n-butane permeates whereas iso-butane does not.

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KW - Gas separations

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Molecular dynamics simulation of iso- and n-butane permeations through a ZSM-5 type silicalite membrane

Abstract

Keywords

ASJC Scopus subject areas

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