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Understanding the Role of Sodium during Adsorption: A Force Field for Alkanes in Sodium-Exchanged Faujasites
Open accessAbstract
We have developed a united atom force field able to accurately describe the adsorption properties of linear alkanes in the sodium form of FAU-type zeolites. This force field successfully reproduces experimental adsorption properties of n-alkanes over a wide range of sodium cation densities, temperatures, and pressures. The force field reproduces the sodium positions in dehydrated FAU-type zeolites known from crystallography, and it predicts how the sodium cations redistribute when n-alkanes adsorb. The cations in the sodalite cages are significantly more sensitive to the n-alkane loading than those in the supercages. We provide a simple expression that adequately describes the n-alkane Henry coefficient and adsorption enthalpy as a function of sodium density and temperature at low coverage. This expression affords an adequate substitute for complex configurational-bias Monte Carlo simulations. The applicability of the force field is by no means limited to low pressure and pure adsorbates, for it also successfully reproduces the adsorption from binary mixtures at high pressure.
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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
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-citationPeng, X., & Cao, D. (2013) · AIChE Journal · doi:10.1002/aic.14046 · Cited by 92
Awati, R. V., Ravikovitch, P. I., & Sholl, D. S. (2013) · The Journal of Physical Chemistry C · doi:10.1021/jp402959t · Cited by 65
Critical Role of Dynamic Flexibility in Ge‐Containing Zeolites: Impact on Diffusion
Gutiérrez‐Sevillano, J. J., Calero, S., Hamad, S., Grau‐Crespo, R., Rey, F., Valencia, S., Palomino, M., Balestra, S. R. G., & Ruiz‐Salvador, A. R. (2016) · Chemistry – A European Journal · doi:10.1002/chem.201600983 · Cited by 25
Self-citationComputational 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
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Metadata
- Authors
- Calero, S., Dubbeldam, D., Krishna, R., Smit, B., Vlugt, T. J. H., Denayer, J. F. M., Martens, J. A., & Maesen, T. L. M.
- Venue
- Journal of the American Chemical Society
- Publisher
- American Chemical Society (ACS)
- Published
- 2004-08-19
- Volume
- 126
- Issue
- 36
- Pages
- 11377-11386
- ISSN
- 0002-7863 (ISSN-L)
- 1520-5126
- OpenAlex
- W2142527360
- Cited by
- 277
- References
- 0
- FWCI
- 12.66
- Type
- journal article
- Language
- en
- Open access
- green
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