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6896088 
Journal Article 
Self-Diffusion of Chain Molecules in the Metal-Organic Framework IRMOF-1: Simulation and Experiment 
Ford, DC; Dubbeldam, D; Snurr, RQ; Kuenzel, V; Wehring, M; Stallmach, F; Kaerger, J; Mueller, U; , 
2012 
1 
Journal of Physical Chemistry Letters
ISSN: 1948-7185 
AMER CHEMICAL SOC 
WASHINGTON 
930-933 
26286423 
WOS:000302336800024 
Metal-organic frameworks (MOFs) possess characteristics, such as tunable pore size and chemical functionality, that make them attractive candidates for separations, catalysis, gas storage, and sensing applications. The rate of diffusion of guest molecules in the pores is an important property for all of these potential applications. In this work, the self-diffusion of hydrocarbons in IRMOF-1 was studied as a function of chain length with a combination of molecular dynamics simulations and pulsed field gradient NMR experiments. Excellent agreement is seen between the experiments and simulations, and the self-diffusion coefficients in IRMOF-1 are on the same order as those in the bulk liquid. Additionally, the effect of concentration on diffusivity was found to be very small for low to moderate loadings. Molecular dynamics simulations also provided insights about the preferential diffusion pathways of these guests in IRMOF-1.