Molecular Dynamics Simulations of Gas Diffusion in Metal−Organic Frameworks: Argon in CuBTC
- 17 January 2004
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of the American Chemical Society
- Vol. 126 (5), 1356-1357
- https://doi.org/10.1021/ja039215+
Abstract
The class of coordination polymers known as metal−organic frameworks (MOFs) has three-dimensional porous structures that are considered as a promising alternative to zeolites and other nanoporous materials for catalysis, gas adsorption, and gas separation applications. In this paper, we present the first study of gas diffusion inside an MOF and compare the observed diffusion to known behaviors in zeolites. Using grand canonical Monte Carlo and equilibrium molecular dynamics, we calculate the adsorption isotherm and self-, corrected, and transport diffusivities for argon in the CuBTC metal−organic framework. Our results indicate that diffusion of Ar in CuBTC is very similar to Ar diffusion in silica zeolites in magnitude, concentration, and temperature dependence. This conclusion appears to apply to a broad range of MOF structures.Keywords
This publication has 18 references indexed in Scilit:
- Alignment of Conjugated Polymers in a Nematic Liquid-Crystal HostThe Journal of Physical Chemistry B, 2003
- Reticular synthesis and the design of new materialsNature, 2003
- Nanopore Structure and Sorption Properties of Cu−BTC Metal−Organic FrameworkNano Letters, 2003
- ℝPM‐1: A Recyclable Nanoporous Material Suitable for Ship‐In‐Bottle Synthesis and Large Hydrocarbon SorptionAngewandte Chemie-International Edition, 2003
- Metallo-organic molecular sieve for gas separation and purificationMicroporous and Mesoporous Materials, 2002
- Systematic Design of Pore Size and Functionality in Isoreticular MOFs and Their Application in Methane StorageScience, 2002
- Direct Tests of the Darken Approximation for Molecular Diffusion in Zeolites Using Equilibrium Molecular DynamicsThe Journal of Physical Chemistry B, 2001
- Direct Evidence for R − Rotons Having Antiparallel Momentum and VelocityScience, 1999
- Diffusivities of n‐alkanes in silicalite by steady‐state single‐crystal membrane techniqueAIChE Journal, 1998
- Molecular dynamics studies on zeolites. 4. Diffusion of methane in silicaliteThe Journal of Physical Chemistry, 1990