The DOI matches its Crossref record; 3 of the 3 references it cites were found in a registry or an index.
Molecular simulation of loading-dependent diffusion in nanoporous materials using extended dynamically corrected transition state theory
Open accessAbstract
A dynamically corrected transition state theory method is presented that is capable of computing quantitatively the self-diffusivity of adsorbed molecules in confined systems at nonzero loading. This extention to traditional transition state theory is free of additional assumptions and yields a diffusivity identical to that obtained by conventional molecular-dynamics simulations. While molecular-dynamics calculations are limited to relatively fast diffusing molecules, our approach extends the range of accessible time scales significantly beyond currently available methods. We show results for methane, ethane, and propane in LTL- and LTA-type zeolites over a wide range of temperatures and loadings, and demonstrate the extensibility of the method to mixtures.
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Citations
Cites
Dynamics of entangled linear polymer melts: A molecular-dynamics simulation
Kremer, K., & Grest, G. S. (1990) · The Journal of Chemical Physics · doi:10.1063/1.458541 · Cited by 4,023
Vlugt, T. J. H., & Schenk, M. (2002) · The Journal of Physical Chemistry B · doi:10.1021/jp0263931 · Cited by 207
Self-citationForester, T. R., & Smith, W. (1997) · Journal of the Chemical Society, Faraday Transactions · doi:10.1039/a702063e · Cited by 63
Cited by
Molecular Simulations of Zeolites: Adsorption, Diffusion, and Shape Selectivity
Smit, B., & Maesen, T. L. M. (2008) · Chemical Reviews · doi:10.1021/cr8002642 · Cited by 829
Self-citationAwati, R. V., Ravikovitch, P. I., & Sholl, D. S. (2013) · The Journal of Physical Chemistry C · doi:10.1021/jp402959t · Cited by 65
Molecular Sieves for the Separation of Hydrogen Isotopes
Perez-Carbajo, J., Parra, J. B., Ania, C. O., Merkling, P. J., & Calero, S. (2019) · ACS Applied Materials & Interfaces · doi:10.1021/acsami.9b02736 · Cited by 56
Computational Approaches to Zeolite-Based Adsorption Processes
Gutiérrez-Sevillano, J. J., & Calero, S. (2020) · Structure and Bonding · doi:10.1007/430_2020_66 · Cited by 4
Metadata
- Authors
- Dubbeldam, D., Beerdsen, E., Vlugt, T. J. H., & Smit, B.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2005-06-08
- Volume
- 122
- Issue
- 22
- Pages
- 224712-224712
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2070016802
- Cited by
- 166
- References
- 3
- FWCI
- 8.34
- Type
- journal article
- Language
- en
- Open access
- bronze
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- Dubbeldam, D., Beerdsen, E., Vlugt, T. J. H., & Smit, B. (2005). Molecular simulation of loading-dependent diffusion in nanoporous materials using extended dynamically corrected transition state theory. The Journal of Chemical Physics. https://doi.org/10.1063/1.1924548
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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