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• W2044118093 endingPage "81" @default.
• W2044118093 startingPage "76" @default.
• W2044118093 abstract "Equilibrium molecular dynamics simulations were performed to calculate self, corrected, and transport diffusivities of H2 in the metal–organic frameworks NU-100 and UiO-68 with varying numbers of Mg alkoxide functionalizations per organic linker at 243 K. Preferred hydrogen siting locations, as well as H2–H2 radial distribution functions were calculated. Increasing functionalization leads to a decrease in the diffusivity values, especially at low hydrogen loadings. Although the functionalization effects on the mobility of hydrogen molecules are appreciable, diffusivity values are still large in all cases." @default.
• W2044118093 created "2016-06-24" @default.
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• W2044118093 date "2013-07-01" @default.
• W2044118093 modified "2023-10-14" @default.
• W2044118093 title "Effect of metal alkoxide functionalization on hydrogen mobility in metal–organic frameworks" @default.
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• W2044118093 doi "https://doi.org/10.1016/j.cplett.2013.05.021" @default.
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