Colón, Yamil J. ; Krishna, Rajamani ; Snurr, Randall Q. (2014) Strong influence of the H2 binding energy on the Maxwell–Stefan diffusivity in NU-100, UiO-68 and IRMOF-16 Microporous and Mesoporous Materials, 185 . pp. 190-196. ISSN 1387-1811
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Official URL: http://www.sciencedirect.com/science/article/pii/S...
Related URL: http://dx.doi.org/10.1016/j.micromeso.2013.10.031
Abstract
Molecular dynamics simulations of H2 at 243 K in NU-100, UiO-68 and IRMOF-16 with zero, one, three and six Mg alkoxide functional groups per linker were performed, revealing interesting behavior of the Maxwell-Stefan (M-S) diffusivity in these systems. A strong relationship between the isosteric heat of adsorption and the M-S diffusivity was found, with the M-S diffusivity decreasing exponentially with increasing heat of adsorption. The insights obtained may be valuable for future studies of diffusion and gas storage in nanoporous materials with strongly interacting functional groups.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| Keywords: | Diffusion; Heat Of Adsorption; Metal-Organic Frameworks; Hydrogen; Loading Dependence |
| ID Code: | 111782 |
| Deposited On: | 26 Sep 2017 12:50 |
| Last Modified: | 26 Sep 2017 12:50 |
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