Molecular dynamics simulation of framework flexibility effects on noble gas diffusion in HKUST-1 and ZIF-8
作者： Marie V. Parkes , Hakan Demir , Stephanie L. Teich-McGoldrick , David S. Sholl , Jeffery A. Greathouse
DOI: 10.1016/J.MICROMESO.2014.03.027
关键词:
摘要: … Additionally, there is less dependence on gas loading in HKUST-1 than in ZIF-8. Comparing the effect of framework structure and flexibility on diffusion in HKUST-1, the CIF structure …
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sci-hub.se 参考文章(65)
Anastasios I. Skoulidas, David S. Sholl, Self-Diffusion and Transport Diffusion of Light Gases in Metal-Organic Framework Materials Assessed Using Molecular Dynamics Simulations Journal of Physical Chemistry B. ,vol. 109, pp. 15760- 15768 ,(2005) , 10.1021/JP051771Y
Sang Eun Jee, David S. Sholl, Carbon dioxide and methane transport in DDR zeolite: insights from molecular simulations into carbon dioxide separations in small pore zeolites. Journal of the American Chemical Society. ,vol. 131, pp. 7896- 7904 ,(2009) , 10.1021/JA901483E
Anna Battisti, Simone Taioli, Giovanni Garberoglio, Zeolitic imidazolate frameworks for separation of binary mixtures of CO2, CH4, N2 and H2: A computer simulation investigation Microporous and Mesoporous Materials. ,vol. 143, pp. 46- 53 ,(2011) , 10.1016/J.MICROMESO.2011.01.029
R. Chitra, S. Yashonath, ESTIMATION OF ERROR IN THE DIFFUSION COEFFICIENT FROM MOLECULAR DYNAMICS SIMULATIONS Journal of Physical Chemistry B. ,vol. 101, pp. 5437- 5445 ,(1997) , 10.1021/JP9703059
Jian-Rong Li, Yuguang Ma, M Colin McCarthy, Julian Sculley, Jiamei Yu, Hae-Kwon Jeong, Perla B Balbuena, Hong-Cai Zhou, None, Carbon dioxide capture-related gas adsorption and separation in metal-organic frameworks Coordination Chemistry Reviews. ,vol. 255, pp. 1791- 1823 ,(2011) , 10.1016/J.CCR.2011.02.012
Giovanni Garberoglio, Simone Taioli, Modeling flexibility in metal–organic frameworks: Comparison between Density-Functional Tight-Binding and Universal Force Field approaches for bonded interactions Microporous and Mesoporous Materials. ,vol. 163, pp. 215- 220 ,(2012) , 10.1016/J.MICROMESO.2012.07.026
Hui Wu, Wei Zhou, Taner Yildirim, Hydrogen storage in a prototypical zeolitic imidazolate framework-8. Journal of the American Chemical Society. ,vol. 129, pp. 5314- 5315 ,(2007) , 10.1021/JA0691932
Loreen Hertäg, Helge Bux, Jürgen Caro, Christian Chmelik, Tawun Remsungnen, Markus Knauth, Siegfried Fritzsche, None, Diffusion of CH4 and H2 in ZIF-8 Journal of Membrane Science. ,vol. 377, pp. 36- 41 ,(2011) , 10.1016/J.MEMSCI.2011.01.019
Jianwen Jiang, Ravichandar Babarao, Zhongqiao Hu, Molecular simulations for energy, environmental and pharmaceutical applications of nanoporous materials: from zeolites, metal–organic frameworks to protein crystals Chemical Society Reviews. ,vol. 40, pp. 3599- 3612 ,(2011) , 10.1039/C0CS00128G
Anastasios I. Skoulidas, Molecular Dynamics Simulations of Gas Diffusion in Metal -- Organic Frameworks: Argon in CuBTC Journal of the American Chemical Society. ,vol. 126, pp. 1356- 1357 ,(2004) , 10.1021/JA039215+