Deuterium NMR studies of framework and guest mobility in the metal–organic framework compound MOF-5, Zn4O(O2CC6H4CO2)3

González, Jorge; Devi, Reena; Tunstall, D P; Cox, Paul A.; Wright, Paul A.

doi:10.1016/j.micromeso.2005.04.019

Cited by 93 publications

(83 citation statements)

References 12 publications

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“…A similar effect is seen in simulations of methane diffusion in zeolites, but is less prominent for larger alkane guests. 62 At the higher guest loadings in those simulations, guest-guest interactions are expected to dominate diffusional motion, so the effect of framework flexibility should be reduced. 62 The difference in benzene D self values between the two flexible force field simulations, combined with the difficulty in simulating a system with much higher benzene loading (see above) indicate that the general-purpose CVFF force field parameters for organic guest molecules are not sufficient for MOF-(aromatic guest) simulations.…”

Section: Benzene Diffusion At Low Loadingmentioning

confidence: 94%

Stress-Induced Chemical Detection Using Flexible Metal−Organic Frameworks

et al. 2008

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In this work we demonstrate the concept of stress-induced chemical detection using metalorganic frameworks (MOFs) by integrating a thin film of the MOF HKUST-1 with a microcantilever surface. The results show that the energy of molecular adsorption, which causes slight distortions in the MOF crystal structure, can be efficiently converted to mechanical energy to create a highly responsive, reversible, and selective sensor. This sensor responds to water, methanol, and ethanol vapors, but yields no response to either N 2 or O 2 . The magnitude of the signal, which is measured by a built-in piezoresistor, is correlated with the concentration and can be fitted to a Langmuir isotherm. Furthermore, we show that the hydration state of the MOF layer can be used to impart selectivity to CO 2 . We also report the first use of surface-enhanced Raman spectroscopy to characterize the structure of a MOF film. We conclude that the synthetic versatility of these nanoporous materials holds great promise for creating recognition chemistries to enable selective detection of a wide range of analytes. A force field model is described that successfully predicts changes in MOF properties and the uptake of gases. This model is used to predict adsorption isotherms for a number of representative compounds, including explosives, nerve agents, volatile organic compounds, and polyaromatic hydrocarbons. The results show that, as a result of relatively large heats of adsorption (> 20 kcal mol -1 ) in most cases, we expect an onset of adsorption by MOF as low as 10 -6 kPa, suggesting the potential to detect compounds such as RDX at levels as low as 10 ppb at atmospheric pressure.

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Section: Benzene Diffusion At Low Loadingmentioning

confidence: 94%

Stress-Induced Chemical Detection Using Flexible Metal−Organic Frameworks

et al. 2008

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“…[17] Als ersten Test unseres neuen Kraftfeldes haben wir die Diffusion von Benzol untersucht, wobei wir besonders den Einfluss der Gitterdynamik betrachtet haben. [5,19] Zur Bestimmung der Selbstdiffusionskoeffizienten D self und deren Temperaturabhängigkeit wurden 15 MD-Trajektorien (0.5 ns ¾quilibrierung und 2.5 ns Sampling-Zeit) für ein System mit 10 Benzolmolekülen in der aus 424 Atomen aufgebauten Elementarzelle (EZ) von MOF-5 bei einer Temperatur von 250, 300, 350 und 400 K berechnet (siehe Hintergrundinformationen). Die Beladung mit 10 Gastmolekülen, die eine aussagekräftige Statistik zulässt, [13] wurde analog zu experimentellen Beladungen gewählt (zwischen 6.3 Molekülen pro EZ in Lit.…”

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“…[5] und 15.8 Molekülen pro EZ in Lit. [19]). Entsprechend den Ergebnissen für die Beladungsabhängigkeit in MOF-5 sollte dieser Wert im unteren Bereich der Beladung liegen.…”

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Moleküldynamiksimulationen der Benzoldiffusion in MOF‐5: Bedeutung der Gerüstbewegung

2006

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“…106 More recent work has involved the study of MOFs, including a study by Ueda et al of deuterated cyclohexane confined in IRMOF-1, which found a number of different motional regimes as a function of temperature, 107 and work by Wright and co-workers on deuterated benzene incorporated into MOF-5 (IRMOF-1), where the incorporated molecules exhibit rotation around their C 6 axis at lower temperature, but isotropic motion as the temperature increases. 84 Motion of guests within the framework can also be detected indirectly, i.e., by the effect this causes upon the framework. Recent work by Antonijevic et al used 27 Al NMR spectroscopy to detect the presence of dynamics in AlPOs (specifically in AlPO-14 with isopropylammonium and piperidinium cations within the pores).…”

Section: Page 28 Of 60 Physical Chemistry Chemical Physicsmentioning

confidence: 99%