Molecular simulation of CO2/N2 separation using vertically-aligned carbon nanotube membranes

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DOIResolve DOI: http://doi.org/10.1016/j.memsci.2012.06.018
AuthorSearch for: ; Search for:
TypeArticle
Journal titleJournal of Membrane Science
ISSN03767388
Volume417-418
Pages113118
SubjectComputer modeling; Molecular transport; Gas separation; Nanomaterials
AbstractThe CO2/N2 permeation through carbon nanotube (CNT) membrane was studied using molecular simulations to explore its potential for flue gas separation. The theory of gas permeation was derived on the basis of the Maxwell–Stefan formulas. Adsorption isotherms calculated using grand-canonical Monte Carlo methods show a higher loading of pure CO2 than that of N2, while an approximately identical loading was found for CO2/N2 mixture with a feed pressure ratio of 1:9. The molecular snapshot indicates a concentrically layered structure inside the cylindrical channel of CNT. Results of molecular dynamics simulations show that the diffusion of N2 is a few times faster than that of CO2. For binary mixtures, the diffusion coefficients of CO2/N2 mixtures become identical at high concentrations due to the correlation effect that causes a slowing-down of the mobile species, and a speed-up of the other tardy component. The calculated N2 permeance agrees with the experimental measurement. The computed CO2 flux through CNT membranes is higher than N2 for single components, while they become nearly equal under flue gas conditions.
Publication date
LanguageEnglish
AffiliationEnergy, Mining and Environment; National Research Council Canada
Peer reviewedYes
IdentifierS0376738812004772
NPARC number21268817
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Record identifier4fbbfd81-8b9e-4781-930e-cd18e63abf11
Record created2013-11-14
Record modified2016-05-09
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