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Monte Carlo Simulation of Single- and Binary-Component Adsorption of CO2, N2, and H2 in Zeolite Na-4A
Abstract
We present a molecular model for the adsorption of CO 2, N 2, H 2, and their mixtures in dehydrated zeolite Na-4A. The interatomic potentials for this model were developed by comparing the results of grand canonical Monte Carlo (GCMC) simulations of single-component adsorption at room temperature with experimental measurements. GCMC simulation is also used to assess the adsorption selectivity of CO 2 /N 2 and CO 2 /H 2 mixtures, as a function of temperature and gas-phase composition. At room temperature, Na-4A is strongly selective for CO 2 over both N 2 and H 2, although this selectivity decreases slightly as the gas-phase pressure increases. Ideal adsorbed solution theory is shown to give accurate predictions of the adsorption selectivity at low CO 2 partial pressures, provided that a functional form that accurately describes the CO 2 single-component isotherm is used. The adsorption properties of CO 2 /N 2 mixtures in Na-4A are compared to the same mixtures in silicalite.
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Cited by
Advances in principal factors influencing carbon dioxide adsorption on zeolites
Bonenfant, D., Kharoune, M., Niquette, P., Mimeault, M., & Hausler, R. (2008) · Science and Technology of Advanced Materials · doi:10.1088/1468-6996/9/1/013007 · Cited by 351
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
CO2 Capture in Different Carbon Materials
Jiménez, V., Ramírez-Lucas, A., Díaz, J. A., Sánchez, P., & Romero, A. (2012) · Environmental Science & Technology · doi:10.1021/es2046553 · Cited by 158
Controlling the Adsorption Enthalpy of CO2 in Zeolites by Framework Topology and Composition
Grajciar, L., Čejka, J., Zukal, A., Otero Areán, C., Turnes Palomino, G., & Nachtigall, P. (2012) · ChemSusChem · doi:10.1002/cssc.201200270 · Cited by 112
Peng, X., & Cao, D. (2013) · AIChE Journal · doi:10.1002/aic.14046 · Cited by 92
Metadata
- Authors
- Akten, E. D., Siriwardane, R., & Sholl, D. S.
- Venue
- Energy & Fuels
- Publisher
- American Chemical Society (ACS)
- Published
- 2003-05-21
- Volume
- 17
- Issue
- 4
- Pages
- 977-983
- ISSN
- 0887-0624 (ISSN-L)
- 1520-5029
- OpenAlex
- W1996104884
- Cited by
- 178
- References
- 0
- FWCI
- 3.22
- Type
- journal article
- Language
- en
- Open access
- closed
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- Akten, E. D., Siriwardane, R., & Sholl, D. S. (2003). Monte Carlo Simulation of Single- and Binary-Component Adsorption of CO2, N2, and H2 in Zeolite Na-4A. Energy & Fuels. https://doi.org/10.1021/ef0300038
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