Experimental and theoretical study of D2/H2 quantum sieving in a carbon molecular sieve

The present work aims at providing additional insight into the crucial effect of pore size and pressure on the adsorption of H 2 and D 2 in porous carbons by means of Grand Canonical Monte Carlo simulations in model slit micropores at 77 K. In order to address the quantum behavior of the molecules t...

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Bibliographic Details
Published in:Adsorption : journal of the International Adsorption Society 2013-04, Vol.19 (2-4), p.373-379
Main Authors: Gotzias, A., Charalambopoulou, G., Ampoumogli, A., Krkljus, I., Hirscher, M., Steriotis, Th
Format: Article
Language:English
Subjects:
Chemistry
Chemistry and Materials Science
Engineering Thermodynamics
Heat and Mass Transfer
Industrial Chemistry/Chemical Engineering
Surfaces and Interfaces
Thin Films
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Summary:The present work aims at providing additional insight into the crucial effect of pore size and pressure on the adsorption of H 2 and D 2 in porous carbons by means of Grand Canonical Monte Carlo simulations in model slit micropores at 77 K. In order to address the quantum behavior of the molecules the Feynman–Hibbs corrected LJ interaction potential is used for fluid–solid and fluid–fluid interactions. Based on the GCMC isotherms for the two isotopes, D 2 selectivity over H 2 is deduced for pores with different sizes as a function of pressure. Furthermore, GCMC results are coupled with experimental high pressure H 2 and D 2 adsorption data at 77 K for a commercial carbon molecular sieve (Takeda 3A).
ISSN:0929-5607
1572-8757
DOI:10.1007/s10450-012-9460-9