Publication: Mean residence times and cage-to-cage migrations of CO<inf>2</inf> in ZIF-8 by molecular dynamics simulations
Issued Date
2015-10-01
Resource Type
ISSN
15461963
15461955
15461955
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2-s2.0-84960107754
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Mahidol University
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SCOPUS
Bibliographic Citation
Journal of Computational and Theoretical Nanoscience. Vol.12, No.10 (2015), 3271-3275
Suggested Citation
P. Puphasuk, T. Remsungnen, S. Fritzsche Mean residence times and cage-to-cage migrations of CO<inf>2</inf> in ZIF-8 by molecular dynamics simulations. Journal of Computational and Theoretical Nanoscience. Vol.12, No.10 (2015), 3271-3275. doi:10.1166/jctn.2015.4111 Retrieved from: https://repository.li.mahidol.ac.th/handle/20.500.14594/35733
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Title
Mean residence times and cage-to-cage migrations of CO<inf>2</inf> in ZIF-8 by molecular dynamics simulations
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Abstract
Copyright © 2015 American Scientific Publishers. Molecular dynamic simulation has been employed to explore the cage-to-cage migration of CO2 in zeolitic imidazolate framework-8. The flexible framework is modeled by modified AMBER force field while the CO2-framework intermolecular interaction is modeled by ab initio fitted parameters. The obtained diffusion coefficients of CO2 molecules are in agreement with previous studies. The results show that the migrating CO2 molecules are located around the center of the six-ring window with nearly perpendicular orientation to the plane of the six-ring window. The molecular distributions, supercage mean residence times and the binding site mean residence times are obtained for more understanding the diffusion processes.