The DOI matches its Crossref record; 28 of the 28 references it cites were found in a registry or an index.
United Atom Force Field for Alkanes in Nanoporous Materials
Open accessAbstract
A novel united atom force field affords accurate and quantitative reproduction of the adsorption properties of linear and branched alkanes in nanoporous framework structures. The force field was generated by adjusting the parameters so as to faithfully reproduce the experimentally determined isotherms (particularly the inflection points) on MFI-type zeolite over a wide range of pressures and temperatures. It reproduces extremely well the Henry coefficients, heats of adsorption, preexponential factors, entropies of adsorption, and maximum loading. It is shown that the extension of the force field from MFI to other nanoporous framework topologies is successful, that it affords the prediction of topology-specific adsorption properties, and that it can be an effective tool to resolve the many discrepancies among experimental data sets.
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Separation of Hexane Isomers in a Metal-Organic Framework with Triangular Channels
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Self-citationMicrostructure of Catalyst Layers in PEM Fuel Cells Redefined: A Computational Approach
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Metadata
- Authors
- Dubbeldam, D., Calero, S., Vlugt, T. J. H., Krishna, R., Maesen, T. L. M., & Smit, B.
- Venue
- The Journal of Physical Chemistry B
- Publisher
- American Chemical Society (ACS)
- Published
- 2004-07-23
- Volume
- 108
- Issue
- 33
- Pages
- 12301-12313
- ISSN
- 1520-5207 (ISSN-L)
- 1520-6106
- OpenAlex
- W2122929299
- Cited by
- 334
- References
- 28
- FWCI
- 11.05
- Type
- journal article
- Language
- en
- Open access
- green
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