2010
DOI: 10.1021/jp102212w
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Self-Diffusion Studies in CuBTC by PFG NMR and MD Simulations

Abstract: Self-diffusion and relaxation time studies of C 3 to C 6 hydrocarbons adsorbed in the microporous metal-organic framework CuBTC were performed by nuclear magnetic resonance (NMR) in the temperature range of 193-373 K. The presence of paramagnetic copper species in the solid CuBTC framework leads to short longitudinal (T 1 ) and transverse (T 2 ) relaxation times of the hydrocarbons with typical values of T 1 j 10 ms and T 2 j 3 ms. Under these conditions, pulsed field gradient (PFG) NMR self-diffusion studies … Show more

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Cited by 84 publications
(71 citation statements)
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“…In contrast, the self-coefficient for n-hexane in this material is similar to the ones previously obtained in other MOFs including Cu-BTC [47] and IRMOF-1 [48] (Table. I While the simulations agree well with the experimental data in terms of magnitude of the diffusivity (Fig.…”
Section: Resultssupporting
confidence: 88%
“…In contrast, the self-coefficient for n-hexane in this material is similar to the ones previously obtained in other MOFs including Cu-BTC [47] and IRMOF-1 [48] (Table. I While the simulations agree well with the experimental data in terms of magnitude of the diffusivity (Fig.…”
Section: Resultssupporting
confidence: 88%
“…(Chmelik et al, 2009) In another work, intracrystalline self diffusivities of propane, propene, n-butane, 1-butene, n-pentane and n-hexane in CuBTC were assessed using PFG-NMR and MD simulations. (Wehring et al, 2010) For the nalkanes, measured diffusivities within the experimental uncertainty agreed with the values from the MD simulations. The different trends observed in diffusivities of alkanes remained as an unsolved issue.…”
Section: Comparison Of Diffusivities From Molecular Dynamics With Expsupporting
confidence: 72%
“…Compared to traditional materials, they have advantages of low density, high specific area, and more tunable structures. Besides, they are synthesized under milder conditions, thus, MOFs have drawn much attention in recent years [7][8][9][10][11] and many researches [12][13][14][15][16][17][18][19][20][21][22] have been carried out to study the performance of MOFs. For example, we have studied the adsorption separation of CO2/N2, CO2/CH4, and CH4/N2 by ZIFs [5].…”
Section: Introductionmentioning
confidence: 99%