Strong influence of the H2 binding energy on the Maxwell-Stefan diffusivity in NU-100, UiO-68, and IRMOF-16

Yamil J. Colón; Rajamani Krishna; Randall Q. Snurr

doi:10.1016/j.micromeso.2013.10.031

Strong influence of the H₂ binding energy on the Maxwell-Stefan diffusivity in NU-100, UiO-68, and IRMOF-16

Yamil J. Colón, Rajamani Krishna^*, Randall Q. Snurr

^*Corresponding author for this work

Chemical and Biological Engineering

Research output: Contribution to journal › Article › peer-review

8 Scopus citations

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.

Original language	English (US)
Pages (from-to)	190-196
Number of pages	7
Journal	Microporous and Mesoporous Materials
Volume	185
DOIs	https://doi.org/10.1016/j.micromeso.2013.10.031
State	Published - Feb 1 2014

Funding

This work was supported by the Department of Energy (DE-FG02-08ER15967) and a National Science Foundation Graduate Research Fellowship (Grant No. DGE-0824162 ). Some of the calculations were performed on the National Energy Research Scientific Computing Center’s Carver cluster.

Keywords

Diffusion
Heat of adsorption
Hydrogen
Loading dependence
Metal-organic frameworks

ASJC Scopus subject areas

General Chemistry
General Materials Science
Condensed Matter Physics
Mechanics of Materials

Access to Document

10.1016/j.micromeso.2013.10.031

Cite this

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title = "Strong influence of the H2 binding energy on the Maxwell-Stefan diffusivity in NU-100, UiO-68, and IRMOF-16",

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.",

keywords = "Diffusion, Heat of adsorption, Hydrogen, Loading dependence, Metal-organic frameworks",

author = "Col{\'o}n, {Yamil J.} and Rajamani Krishna and Snurr, {Randall Q.}",

note = "Funding Information: This work was supported by the Department of Energy (DE-FG02-08ER15967) and a National Science Foundation Graduate Research Fellowship (Grant No. DGE-0824162 ). Some of the calculations were performed on the National Energy Research Scientific Computing Center{\textquoteright}s Carver cluster. ",

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T1 - Strong influence of the H2 binding energy on the Maxwell-Stefan diffusivity in NU-100, UiO-68, and IRMOF-16

AU - Colón, Yamil J.

AU - Krishna, Rajamani

AU - Snurr, Randall Q.

N1 - Funding Information: This work was supported by the Department of Energy (DE-FG02-08ER15967) and a National Science Foundation Graduate Research Fellowship (Grant No. DGE-0824162 ). Some of the calculations were performed on the National Energy Research Scientific Computing Center’s Carver cluster.

PY - 2014/2/1

Y1 - 2014/2/1

N2 - 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.

AB - 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.

KW - Diffusion

KW - Heat of adsorption

KW - Hydrogen

KW - Loading dependence

KW - Metal-organic frameworks

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