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New Force Field for Na Cations in Faujasite-Type Zeolites
Abstract
We have developed and validated a new force field for cations in zeolites, which explicitly distinguishes Si and Al atoms, as well as different types of oxygens in the framework. Our new force field gives excellent agreement with experimental data on cation positions, site occupancies and vibrational frequencies. Energy minimizations show that Na cations in site I are not at the centers of hexagonal prisms, but rather are in one of two symmetric S I sites displaced by about 0.6 Å along the [111] direction. Molecular dynamics (MD) simulations show that most cations are immobile in Na−X and Na−Y on the MD time scale, even at 1000 K. Only Na−X cations in site III‘ exhibit diffusive motion at 1000 K, with a self-diffusivity from MD of 3.6 × 10 -10 m 2 s -1 . The MD simulations also show that cation movement is highly correlated, composed of jumps involving at least 4 cations or more.
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Computer Simulation of Liquids
Allen, M. P., & Tildesley, D. J. (2017) · doi:10.1093/oso/9780198803195.001.0001 · Cited by 20,945
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
Extraframework cation distributions in X and Y faujasite zeolites: A review
Frising, T., & Leflaive, P. (2008) · Microporous and Mesoporous Materials · doi:10.1016/j.micromeso.2007.12.024 · Cited by 380
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
The Effect of Aluminum Short-Range Ordering on Carbon Dioxide Adsorption in Zeolites
Findley, J. M., Ravikovitch, P. I., & Sholl, D. S. (2018) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.8b03475 · Cited by 44
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
- Jaramillo, E., & Auerbach, S. M.
- Venue
- The Journal of Physical Chemistry B
- Publisher
- American Chemical Society (ACS)
- Published
- 1999-10-14
- Volume
- 103
- Issue
- 44
- Pages
- 9589-9594
- ISSN
- 1520-5207 (ISSN-L)
- 1520-6106
- OpenAlex
- W2034920367
- Cited by
- 171
- References
- 1
- FWCI
- 4.70
- Type
- journal article
- Language
- en
- Open access
- closed
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- Jaramillo, E., & Auerbach, S. M. (1999). New Force Field for Na Cations in Faujasite-Type Zeolites. The Journal of Physical Chemistry B. https://doi.org/10.1021/jp991387z
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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.
