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• W2056564137 abstract "Abstract The adsorption and diffusivity of methane, ethane, n-butane, n-hexane and cyclohexane in a metal organic framework (MOF) with the organic linker tetrakis[4-(carboxyphenyl)oxamethyl]methane, the metal salt, Zn2+, and an organic pillar, 4,4′-bipyridin was studied using molecular dynamics simulations. For the n-alkanes, the longer the chain, the lower the free energy of adsorption, which was attributed to a greater number of contacts between the alkane and MOF. Cyclohexane had a slightly higher adsorption free energy than n-hexane. Furthermore, for cyclo- and n-hexane, there were no significant differences in adsorption free energies between systems with low to moderate loadings. The diffusivity of the n-alkanes was found to strongly depend on chain length with slower diffusion for longer chains. Cyclohexane had no effective diffusion, suggesting the selectivity the MOF towards n-hexane over cyclohexane results from kinetics instead of thermodynamics." @default.
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• W2056564137 date "2011-01-01" @default.
• W2056564137 modified "2023-09-24" @default.
• W2056564137 title "Molecular mechanism of hydrocarbons binding to the metal–organic framework" @default.
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• W2056564137 doi "https://doi.org/10.1016/j.cplett.2010.11.070" @default.
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