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Molecular Dynamics Simulations of Gas Diffusion in Metal−Organic Frameworks: Argon in CuBTC
Abstract
The class of coordination polymers known as metal-organic frameworks (MOFs) has three-dimensional porous structures that are considered as a promising alternative to zeolites and other nanoporous materials for catalysis, gas adsorption, and gas separation applications. In this paper, we present the first study of gas diffusion inside an MOF and compare the observed diffusion to known behaviors in zeolites. Using grand canonical Monte Carlo and equilibrium molecular dynamics, we calculate the adsorption isotherm and self-, corrected, and transport diffusivities for argon in the CuBTC metal-organic framework. Our results indicate that diffusion of Ar in CuBTC is very similar to Ar diffusion in silica zeolites in magnitude, concentration, and temperature dependence. This conclusion appears to apply to a broad range of MOF structures.
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Cited by
Metal-organic molecular architectures with 2,2′-bipyridyl-like and carboxylate ligands
Ye, B.-H., Tong, M.-L., & Chen, X.-M. (2005) · Coordination Chemistry Reviews · doi:10.1016/j.ccr.2004.07.006 · Cited by 956
Solvent-free synthesis of a microporous metal–organic framework
Pichon, A., Lazuen-Garay, A., & James, S. L. (2006) · CrystEngComm · doi:10.1039/b513750k · Cited by 665
Guo, H., Zhu, G., Hewitt, I. J., & Qiu, S. (2009) · Journal of the American Chemical Society · doi:10.1021/ja8074874 · Cited by 591
Wang, S., Xu, M., Peng, T., Zhang, C., Li, T., Hussain, I., Wang, J., & Tan, B. (2019) · Nature Communications · doi:10.1038/s41467-019-08651-x · Cited by 408
Keskin, S., Liu, J., Rankin, R. B., Johnson, J. K., & Sholl, D. S. (2009) · Industrial & Engineering Chemistry Research · doi:10.1021/ie800666s · Cited by 310
Metadata
- Authors
- Skoulidas, A. I.
- Venue
- Journal of the American Chemical Society
- Publisher
- American Chemical Society (ACS)
- Published
- 2004-01-17
- Volume
- 126
- Issue
- 5
- Pages
- 1356-1357
- ISSN
- 0002-7863 (ISSN-L)
- 1520-5126
- OpenAlex
- W2009046788
- Cited by
- 193
- References
- 0
- FWCI
- 7.83
- Type
- journal article
- Language
- en
- Open access
- closed
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