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Molecular dynamics studies of hydrocarbon diffusion in zeolites
Abstract
Molecular dynamics simulation techniques have been used to investigate behaviour of sorbed CH4 and C2H4 in zeolite ZSM-5. Our calculations allowed for framework in addition to molecular motions. Diffusion trajectories were obtained for the sorbed molecules. Simulated diffusion coefficients were in acceptable agreement with experiment.
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Citations
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
Modeling of Diffusion in Zeolites
Keil, F. J., Krishna, R., & Coppens, M.-O. (2000) · Reviews in Chemical Engineering · doi:10.1515/revce.2000.16.2.71 · Cited by 311
Gálvez-Llompart, M., Cantín, A., Rey, F., & Sastre, G. (2019) · Zeitschrift für Kristallographie - Crystalline Materials · doi:10.1515/zkri-2018-2132 · Cited by 28
Metadata
- Authors
- Catlow, C. R. A., Freeman, C. M., Vessal, B., Tomlinson, S. M., & Leslie, M.
- Venue
- Journal of the Chemical Society, Faraday Transactions
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 1991
- Volume
- 87
- Issue
- 13
- Pages
- 1947
- ISSN
- 0956-5000 (ISSN-L)
- 1364-5455
- OpenAlex
- W1974454554
- Cited by
- 165
- References
- 0
- FWCI
- 10.54
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: Molecular dynamics studies of hydrocarbon diffusion in zeolites. https://app.cochat.ai/papers/10.1039/ft9918701947
- The paper
- Catlow, C. R. A., Freeman, C. M., Vessal, B., Tomlinson, S. M., & Leslie, M. (1991). Molecular dynamics studies of hydrocarbon diffusion in zeolites. Journal of the Chemical Society, Faraday Transactions. https://doi.org/10.1039/ft9918701947
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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.
