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 language | English |
|---|---|
| Pages (from-to) | 27-34 |
| Number of pages | 8 |
| Journal | Colloids and Surfaces A: Physicochemical and Engineering Aspects |
| Volume | 357 |
| Issue number | 1-3 |
| DOIs | |
| Publication status | Published - 20 Mar 2010 |
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Keywords
- propane
- propylene
- molecular simulation
- paraffin
- porus media
Cite this
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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 journal › Article
TY - JOUR
T1 - Molecular simulation of propane/propylene separation on the metal–organic framework CuBTC
AU - Jorge, Miguel
AU - Lamia, Nabil
AU - Rodrigues, Alirio E.
N1 - 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.
PY - 2010/3/20
Y1 - 2010/3/20
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.
KW - propane
KW - propylene
KW - molecular simulation
KW - paraffin
KW - porus media
UR - http://www.journals.elsevier.com/colloids-and-surfaces-a-physicochemical-and-engineering-aspects
U2 - 10.1016/j.colsurfa.2009.08.025
DO - 10.1016/j.colsurfa.2009.08.025
M3 - Article
VL - 357
SP - 27
EP - 34
JO - Colloids and Surfaces A: Physicochemical and Engineering Aspects
JF - Colloids and Surfaces A: Physicochemical and Engineering Aspects
SN - 0927-7757
IS - 1-3
ER -