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.
Overview
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Integrity signals
Registry
Cites
Statistics
Verification
Claims the paper makes
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Self-check
Percentages, sums and reported differences re-computed from the paper’s own numbers.
The self-check needs the paper’s full text.
Citations
Cites
Understanding Molecular Simulation
Frenkel, D., Smit, B., Tobochnik, J., McKay, S. R., & Christian, W. (1997) · Computers in Physics · doi:10.1063/1.4822570 · Cited by 5,395
Self-citationUnderstanding Molecular Simulation
(2002) · doi:10.1016/b978-0-12-267351-1.x5000-7 · Cited by 2,042
van Koningsveld, H., van Bekkum, H., & Jansen, J. C. (1987) · Acta Crystallographica Section B Structural Science · doi:10.1107/s0108768187098173 · Cited by 645
(1999) · Springer eBooks · doi:10.1007/978-3-662-03764-5 · Cited by 353
Camblor, M. A., Corma, A., Díaz-Cabañas, M.-J., & Baerlocher, C. (1998) · The Journal of Physical Chemistry B · doi:10.1021/jp972319k · Cited by 316
Commensurate ‘freezing’ of alkanes in the channels of a zeolite
Smit, B., & Maesen, T. L. M. (1995) · Nature · doi:10.1038/374042a0 · Cited by 246
Self-citationComputer Simulations of the Energetics and Siting of n-Alkanes in Zeolites
Smit, B., & Siepmann, J. I. (1994) · The Journal of Physical Chemistry · doi:10.1021/j100085a027 · Cited by 224
Self-citationEntropy effects during sorption of alkanes in zeolites
Krishna, R., Smit, B., & Calero, S. (2002) · Chemical Society Reviews · doi:10.1039/b101267n · Cited by 205
Self-citationOn the Role of the Pore Size and Tortuosity for Sorption of Alkanes in Molecular Sieves
Eder, F., & Lercher, J. A. (1997) · The Journal of Physical Chemistry B · doi:10.1021/jp961816i · Cited by 205
Smit, B. (1995) · Molecular Physics · doi:10.1080/00268979500101011 · Cited by 204
Self-citation
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-citationSeparation of Hexane Isomers in a Metal-Organic Framework with Triangular Channels
Herm, Z. R., Wiers, B. M., Mason, J. A., van Baten, J. M., Hudson, M. R., Zajdel, P., Brown, C. M., Masciocchi, N., Krishna, R., & Long, J. R. (2013) · Science · doi:10.1126/science.1234071 · Cited by 710
Self-citationOn the inner workings of Monte Carlo codes
Dubbeldam, D., Torres-Knoop, A., & Walton, K. S. (2013) · Molecular Simulation · doi:10.1080/08927022.2013.819102 · Cited by 422
Self-citationForce-Field Prediction of Materials Properties in Metal-Organic Frameworks
Boyd, P. G., Moosavi, S. M., Witman, M., & Smit, B. (2017) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.6b02532 · Cited by 304
Self-citationLiu, B., & Smit, B. (2009) · Langmuir · doi:10.1021/la900823d · Cited by 302
Self-citationMolecular 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
Self-citationMicrostructure of Catalyst Layers in PEM Fuel Cells Redefined: A Computational Approach
Malek, K., Mashio, T., & Eikerling, M. (2011) · Electrocatalysis · doi:10.1007/s12678-011-0047-0 · Cited by 151
Awati, R. V., Ravikovitch, P. I., & Sholl, D. S. (2013) · The Journal of Physical Chemistry C · doi:10.1021/jp402959t · Cited by 65
Performance-Based Screening of Porous Materials for Carbon Capture
Farmahini, A. H., Krishnamurthy, S., Friedrich, D., Brandani, S., & Sarkisov, L. (2021) · Chemical Reviews · doi:10.1021/acs.chemrev.0c01266 · Cited by 7
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
Self-citation
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
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
Are you an author, or do you see a problem with this page? Request a review
Data sources
Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
