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Transferable Force Field for Carbon Dioxide Adsorption in Zeolites
Open accessAbstract
We have developed a complete force field that accurately reproduces the adsorption properties of carbon dioxide in a variety of zeolites with different topologies and compositions. The force field parameters were obtained by fitting to our own experimental data and validated with available data taken from the literature. The novelty of this force field is that it is fully transferable between different zeolite framework types, and therefore, it is applicable to all possible Si/Al ratios (with sodium as extra-framework cation) and for the first time affording the prediction of topology-specific and chemical composition-specific adsorption properties.
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Cited by
Carbon Dioxide Capture: Prospects for New Materials
D'Alessandro, D. M., Smit, B., & Long, J. R. (2010) · Angewandte Chemie International Edition · doi:10.1002/anie.201000431 · Cited by 4,046
Molecular 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
Sorbents for CO2 capture from flue gas—aspects from materials and theoretical chemistry
Hedin, N., Chen, L., & Laaksonen, A. (2010) · Nanoscale · doi:10.1039/c0nr00042f · Cited by 243
Materials design by evolutionary optimization of functional groups in metal-organic frameworks
Collins, S. P., Daff, T. D., Piotrkowski, S. S., & Woo, T. K. (2016) · Science Advances · doi:10.1126/sciadv.1600954 · Cited by 107
Zeolite screening for the separation of gas mixtures containing SO 2 , CO 2 and CO
Matito-Martos, I., Martin-Calvo, A., Gutiérrez-Sevillano, J. J., Haranczyk, M., Doblare, M., Parra, J. B., Ania, C. O., & Calero, S. (2014) · Physical Chemistry Chemical Physics · doi:10.1039/c4cp00109e · Cited by 95
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Metadata
- Authors
- García-Sánchez, A., Ania, C. O., Parra, J. B., Dubbeldam, D., Vlugt, T. J. H., Krishna, R., & Calero, S.
- Venue
- The Journal of Physical Chemistry C
- Publisher
- American Chemical Society (ACS)
- Published
- 2009-05-21
- Volume
- 113
- Issue
- 20
- Pages
- 8814-8820
- ISSN
- 1932-7447 (ISSN-L)
- 1932-7455
- OpenAlex
- W2128607814
- Cited by
- 240
- References
- 0
- FWCI
- 17.97
- Type
- journal article
- Language
- en
- Open access
- green
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- García-Sánchez, A., Ania, C. O., Parra, J. B., Dubbeldam, D., Vlugt, T. J. H., Krishna, R., & Calero, S. (2009). Transferable Force Field for Carbon Dioxide Adsorption in Zeolites. The Journal of Physical Chemistry C. https://doi.org/10.1021/jp810871f
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