Monte Carlo Simulation for the Adsorption and Separation of Linear and Branched Alkanes in IRMOF-1
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- 作者：Jianwen Jiang and Stanley I. Sandler
- 刊名：Langmuir
- 出版年：2006
- 出版时间：June 20, 2006
- 年：2006
- 卷：22
- 期：13
- 页码：5702 - 5707
- 全文大小：330K
- 年卷期：v.22,no.13(June 20, 2006)
- ISSN：1520-5827
文摘
The adsorption and separation of linear and branched alkanes in the isoreticular metal-organic framework IRMOF-1have been investigated using Monte Carlo simulation. For pure linear alkanes (C1-nC5), the limiting adsorptionproperties exhibit linear behavior with the alkane carbon number; the long alkane is preferentially adsorbed over theshort alkane at low fugacities, whereas the reverse is found at high fugacities. For pure branched alkanes (C5 isomers),the linear isomer adsorbs more than its branched analogue. The adsorbed amounts of pure alkanes in IRMOF-1 aresubstantially greater than in a carbon nanotube bundle and in silicalite. For a five-component mixture of C1 to nC5linear alkanes, the long alkane adsorption first increases and then decreases with increasing fugacity, whereas shortalkane adsorption continually increases and progressively replaces the long alkane at high fugacity due to the sizeentropy effect. For a three-component mixture of C5 isomers, the adsorption of each isomer increases with increasingfugacity until saturation, though there is less adsorption of the branched isomer due to the configurational entropyeffect. The adsorption selectivity among the alkanes in IRMOF-1 is smaller than in a carbon nanotube bundle andin silicalite.