Molecular simulation of propane/propylene separation on the metal–organic framework CuBTC

Miguel Jorge, Nabil Lamia, Alirio E. Rodrigues

Research output: Contribution to journalArticle

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227 Downloads (Pure)

Abstract

We present results of molecular simulation of pure propane and propylene, as well as their binary mixtures in the metal-organic framework CuBTC. By comparing simulated and experimental pure-component isotherms we are able to describe the adsorption mechanism of these two molecules. The main difference is the existence of strong specific interactions between the open metal sites of CuBTC, freed by framework dehydration during the activation process, and the pi orbitals of the propylene double bond. The net result is a moderate selectivity (up to 4) of the material for propylene adsorption. Given the current lack of experimental data for propane/propylene mixture adsorption in CuBTC, we have compared the molecular simulation results to predictions from Ideal Adsorbed Solution Theory using single-component experimental adsorption isotherms as input. Our comparison suggests that IAST is likely to adequately describe this system, and differences between the theory and simulation are probably due to shortcomings of the simplified potential model used to represent the pi-metal interactions. 

Original languageEnglish
Pages (from-to)27-34
Number of pages8
JournalColloids and Surfaces A: Physicochemical and Engineering Aspects
Volume357
Issue number1-3
DOIs
Publication statusPublished - 20 Mar 2010

Fingerprint

Propane
propylene
propane
Propylene
adsorption
Metals
Adsorption
isotherms
simulation
metals
Binary mixtures
Dehydration
Adsorption isotherms
dehydration
binary mixtures
Isotherms
selectivity
Chemical activation
interactions
activation

Keywords

  • propane
  • propylene
  • molecular simulation
  • paraffin
  • porus media

Cite this

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title = "Molecular simulation of propane/propylene separation on the metal–organic framework CuBTC",
abstract = "We present results of molecular simulation of pure propane and propylene, as well as their binary mixtures in the metal-organic framework CuBTC. By comparing simulated and experimental pure-component isotherms we are able to describe the adsorption mechanism of these two molecules. The main difference is the existence of strong specific interactions between the open metal sites of CuBTC, freed by framework dehydration during the activation process, and the pi orbitals of the propylene double bond. The net result is a moderate selectivity (up to 4) of the material for propylene adsorption. Given the current lack of experimental data for propane/propylene mixture adsorption in CuBTC, we have compared the molecular simulation results to predictions from Ideal Adsorbed Solution Theory using single-component experimental adsorption isotherms as input. Our comparison suggests that IAST is likely to adequately describe this system, and differences between the theory and simulation are probably due to shortcomings of the simplified potential model used to represent the pi-metal interactions. ",
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note = "Notice: This is the author’s version of a work that was accepted for publication in Colloids and Surfaces A: Physicochemical and Engineering Aspects. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Colloids and Surfaces A: Physicochemical and Engineering Aspects, [357, 1-3, (2010)] DOI: 10.1016/j.colsurfa.2009.08.025.",
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Molecular simulation of propane/propylene separation on the metal–organic framework CuBTC. / Jorge, Miguel; Lamia, Nabil; Rodrigues, Alirio E.

In: Colloids and Surfaces A: Physicochemical and Engineering Aspects, Vol. 357, No. 1-3, 20.03.2010, p. 27-34.

Research output: Contribution to journalArticle

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T1 - Molecular simulation of propane/propylene separation on the metal–organic framework CuBTC

AU - Jorge, Miguel

AU - Lamia, Nabil

AU - Rodrigues, Alirio E.

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N2 - We present results of molecular simulation of pure propane and propylene, as well as their binary mixtures in the metal-organic framework CuBTC. By comparing simulated and experimental pure-component isotherms we are able to describe the adsorption mechanism of these two molecules. The main difference is the existence of strong specific interactions between the open metal sites of CuBTC, freed by framework dehydration during the activation process, and the pi orbitals of the propylene double bond. The net result is a moderate selectivity (up to 4) of the material for propylene adsorption. Given the current lack of experimental data for propane/propylene mixture adsorption in CuBTC, we have compared the molecular simulation results to predictions from Ideal Adsorbed Solution Theory using single-component experimental adsorption isotherms as input. Our comparison suggests that IAST is likely to adequately describe this system, and differences between the theory and simulation are probably due to shortcomings of the simplified potential model used to represent the pi-metal interactions. 

AB - We present results of molecular simulation of pure propane and propylene, as well as their binary mixtures in the metal-organic framework CuBTC. By comparing simulated and experimental pure-component isotherms we are able to describe the adsorption mechanism of these two molecules. The main difference is the existence of strong specific interactions between the open metal sites of CuBTC, freed by framework dehydration during the activation process, and the pi orbitals of the propylene double bond. The net result is a moderate selectivity (up to 4) of the material for propylene adsorption. Given the current lack of experimental data for propane/propylene mixture adsorption in CuBTC, we have compared the molecular simulation results to predictions from Ideal Adsorbed Solution Theory using single-component experimental adsorption isotherms as input. Our comparison suggests that IAST is likely to adequately describe this system, and differences between the theory and simulation are probably due to shortcomings of the simplified potential model used to represent the pi-metal interactions. 

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