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Molecular Simulations and NMR Measurements of Binary Diffusion in Zeolites
Abstract
The first comparison is made of molecular dynamics (MD) simulation and experimental self-diffusivities for a binary mixture adsorbed inside a zeolite. MD results for methane/tetrafluoromethane mixtures in silicalite agree well with self-diffusion coefficients from pulsed field gradient NMR. At constant total loading, the diffusivities of both components decrease as the fraction of the larger, less-mobile CF 4 in the system is increased. Singlet and pair distribution functions were also calculated. The simulations predict preferential adsorption of CF 4 in the straight channels and methane in the zigzag channels.
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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
Matera, S., Schneider, W. F., Heyden, A., & Savara, A. (2019) · ACS Catalysis · doi:10.1021/acscatal.9b01234 · Cited by 222
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
- Snurr, R. Q., & Kärger, J.
- Venue
- The Journal of Physical Chemistry B
- Publisher
- American Chemical Society (ACS)
- Published
- 1997-08-01
- Volume
- 101
- Issue
- 33
- Pages
- 6469-6473
- ISSN
- 1520-5207 (ISSN-L)
- 1520-6106
- OpenAlex
- W1988092189
- Cited by
- 158
- References
- 0
- FWCI
- 6.77
- Type
- journal article
- Language
- en
- Open access
- closed
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- Snurr, R. Q., & Kärger, J. (1997). Molecular Simulations and NMR Measurements of Binary Diffusion in Zeolites. The Journal of Physical Chemistry B. https://doi.org/10.1021/jp970242u
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