Strong influence of the H2 binding energy on the Maxwell-Stefan diffusivity in NU-100, UiO-68, and IRMOF-16
| Authors |
|
|---|---|
| Publication date | 2014 |
| Journal | Microporous and Mesoporous Materials |
| Volume | Issue number | 185 |
| Pages (from-to) | 190-196 |
| Organisations |
|
| Abstract | Molecular dynamics simulations of H-2 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. |
| Document type | Article |
| Language | English |
| Published at |
https://doi.org/10.1016/j.micromeso.2013.10.031
(Final published version)
|
| Permalink to this page | |