The DOI matches its Crossref record; 3 of the 3 references it cites were found in a registry or an index.
Adsorption and separation of hydrogen isotopes in carbon nanotubes: Multicomponent grand canonical Monte Carlo simulations
Abstract
Adsorption isotherms of hydrogen isotopes from molecular simulations in carbon nanotubes and interstices are presented. The adsorption of pure isotopes follows Henry’s law up to moderate coverages. A modified path integral grand canonical Monte Carlo (PI-GCMC) technique for mixture adsorption is presented and applied to adsorption of isotope mixtures in carbon nanotubes. Adsorption isotherms of H2–T2 mixtures in nanotubes and interstices are determined at 20 and 77 K. Selectivities for T2 over H2 are calculated over a range of pressures. Selectivity in the nanotubes and interstices increases with pressure until the nanotube is saturated. Comparison of simulation results with predictions based on ideal adsorbed solution theory (IAST) shows good agreement up to moderate loadings. At higher loadings, selectivities determined from multicomponent simulations remain roughly constant, whereas IAST predicts continued increase in selectivities. Isotherms for H2–D2 and the selectivities of D2 over H2 are determined for adsorption in (10,10) nanotubes and in the interstitial channels of closed (10,10) nanotubes.
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Computer Simulation of Liquids
Allen, M. P., & Tildesley, D. J. (2017) · doi:10.1093/oso/9780198803195.001.0001 · Cited by 20,945
Beenakker, J. J. M., Borman, V. D., & Krylov, S. Y. (1995) · Chemical Physics Letters · doi:10.1016/0009-2614(94)01372-3 · Cited by 285
Wave Packet Isotope Separation
Averbukh, I. S., Vrakking, M. J. J., Villeneuve, D. M., & Stolow, A. (1996) · Physical Review Letters · doi:10.1103/physrevlett.77.3518 · Cited by 130
Cited by
Babarao, R., Hu, Z., Jiang, J., Chempath, S., & Sandler, S. I. (2007) · Langmuir · doi:10.1021/la062289p · Cited by 408
Molecular Simulation Studies of Separation of CO2/N2, CO2/CH4, and CH4/N2 by ZIFs
Liu, B., & Smit, B. (2010) · The Journal of Physical Chemistry C · doi:10.1021/jp101531m · Cited by 296
Kim, J. Y., Oh, H., & Moon, H. R. (2019) · Advanced Materials · doi:10.1002/adma.201805293 · Cited by 174
Cai, J., Xing, Y., & Zhao, X. (2012) · RSC Advances · doi:10.1039/c2ra01284g · Cited by 107
Kowalczyk, P., Gauden, P. A., & Terzyk, A. P. (2008) · The Journal of Physical Chemistry B · doi:10.1021/jp800735k · Cited by 62
Metadata
- Authors
- Challa, S. R., Sholl, D. S., & Johnson, J. K.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2002-01-08
- Volume
- 116
- Issue
- 2
- Pages
- 814-824
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2053164863
- Cited by
- 184
- References
- 3
- FWCI
- 4.79
- Type
- journal article
- Language
- en
- Open access
- closed
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- Challa, S. R., Sholl, D. S., & Johnson, J. K. (2002). Adsorption and separation of hydrogen isotopes in carbon nanotubes: Multicomponent grand canonical Monte Carlo simulations. The Journal of Chemical Physics. https://doi.org/10.1063/1.1423665
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