Prediction of carbon dioxide permeability in carbon slit pores

Lim, Young-Il, Bhatia, Suresh K., Nguyen, Thanh Xuan and Nicholson, David (2010) Prediction of carbon dioxide permeability in carbon slit pores. Journal of Membrane Science, 355 1-2: 186-199. doi:10.1016/j.memsci.2010.03.030

Author Lim, Young-Il
Bhatia, Suresh K.
Nguyen, Thanh Xuan
Nicholson, David
Title Prediction of carbon dioxide permeability in carbon slit pores
Journal name Journal of Membrane Science   Check publisher's open access policy
ISSN 0376-7388
Publication date 2010-06-15
Sub-type Article (original research)
DOI 10.1016/j.memsci.2010.03.030
Volume 355
Issue 1-2
Start page 186
End page 199
Total pages 14
Place of publication Amsterdam, The Netherlands
Publisher Elsevier
Collection year 2011
Language eng
Formatted abstract
A one-site spherical CO2 model and five three-site linear CO2 models are compared for adsorption in carbon slit pores, using grand canonical Monte Carlo (GCMC) simulation. A three-site CO2 model validated with bulk density experimental data is used to predict adsorption isotherms and diffusivities in the slit pore with the width from 0.65 nm to 0.75 nm. In the range of temperature from 298 K to 318 K and pressure from 0.01 bar to 20 bar permeability is calculated from the GCMC adsorption isotherms and the collective diffusivity obtained from equilibrium molecular dynamics (EMD). The permeability within the pore widths exceeds by three orders of magnitude that of reported macroscopic measurements. The simulation permeability obtained in this study is comparable to that derived from modified Knudsen diffusion with an energy barrier of 3.5–5 kJ/mol. The simulation results give an upper bound of the permeability for an ideal carbon membrane without pore mouth resistance and complex pore network.
Keyword Carbon dioxide (CO2)
Carbon slit pore
Grand canonical Monte Carlo (GCMC)
Equilibrium molecular dynamics (EMD)
Molecular sieve membranes
Density-functional Theory
Gas Separation Properties
Dynamics Simulation
Glass membranes
Microporous Membranes
Barrier Properties
Self diffusion
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ
Additional Notes Available online 25 March 2010.

Document type: Journal Article
Sub-type: Article (original research)
Collections: School of Chemical Engineering Publications
Official 2011 Collection
Version Filter Type
Citation counts: TR Web of Science Citation Count  Cited 14 times in Thomson Reuters Web of Science Article | Citations
Scopus Citation Count Cited 15 times in Scopus Article | Citations
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Created: Sun, 06 Jun 2010, 00:03:57 EST