Diffusion of Branched and Linear C<sub>6</sub>-Alkanes in the MIL-47(V) Metal–Organic Framework.

Rives, Sébastien; Jobic, H.; Ollivier, Jacques; Yang, Ke; Devic, Thomas; Serre, Christian; Maurin, Guillaume

doi:10.7566/jpsjs.82sa.sa005

Cited by 10 publications

(14 citation statements)

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“…50 In another study, Rives and co-workers also observed from their MD simulations and QENS experiments that the diffusivities of the dibranched hexanes are larger than those of the monobranched ones in MIL-47(V) in the range of 300−500 K and at a low loading of 1 molecule/u.c. 48 Thus, our observations are in line with these data in the literature.…”

Section: ■ Introductionsupporting

confidence: 93%

“…are in the range of 1 × 10 −12 (in IYIHUU) to 12 × 10 −9 m 2 /s (in CUVHIL) for nHex, 2.1 × 10 −11 (in IYIHUU) to 4.59 × 10 −9 m 2 /s (in XADCOW) for 2MP, 6.2 × 10 −11 (in IYIHUU) to 6.98 × 10 −9 m 2 /s (in XADCOW) for 3MP, 0.18 × 10 −9 (in BIMDOR) to 6.19 × 10 −9 m 2 /s (in XADCOW) for 23DMB, and 0.28 × 10 −9 (in AMIMEP) to 6.42 × 10 −9 m 2 /s (in XADCOW) for 22DMB at 298 K for the MOFs considered in this study. The diffusivities of the hexane isomers in the MOFs considered here are sufficiently large at an ambient temperature, and the orders of magnitude are in accordance with those reported by other authors in MOFs and zeolites 3,7,15,24,48,49. The order of magnitude of the diffusivities, reported by Mendes and coworkers from their MD simulation and QENS experiments, of nHex, 3MP, and 22DMB in MIL-53(Fe)-(CF 3 ) 2 and MIL-47(V) are in the range of 10 −9 to 10 −11 m 2 /s at a loading of 1…”

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confidence: 91%

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Exploring the Potentials of Metal–Organic Frameworks as Adsorbents and Membranes for Separation of Hexane Isomers

Solanki

Borah

2019

J. Phys. Chem. C

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Molecular modelling and computational science tools were employed to select a number of metal−organic frameworks (MOFs) from a pool of 4764 structures to investigate and assess their kinetic and adsorption-based separation performances in separating hexane isomers. The self-diffusivities of all single-component isomers were obtained from molecular dynamics simulations at infinite dilution and at a loading of 4 molecules/unit cell and at several temperatures. The self-diffusivities of the binary mixtures of the hexane isomers were also computed to obtain the kinetic separation metrics. The diffusivities at infinite dilution and at 298 K show a variety of trends as a degree of branching in the chosen MOFs. The linear hexane diffuses faster than other isomers in majority of the MOFs. On the other hand, the MOFs considered here show reverse adsorption selectivity, with the dibranched isomers adsorbing more than the linear one. The diffusivities at infinite dilution, as a function of temperature, of all isomers in the MOFs considered in the present study show Arrhenius behavior. The activation energies calculated from the Arrhenius plots complement the diffusivities. Further, the performances of these chosen MOFs were assessed in separating the linear hexane from the two dibranched ones as well as the dibranched ones from each other. MOF IYIHUU shows the highest membrane selectivity of the dibranched hexanes over the linear one at 433 K and at a pressure of 10 bar. Several MOFs show membrane selectivity of 22DMB over 23DMB, close to two or more indicating their ability to distinguish the two dibranched isomers kinetically.

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Section: ■ Introductionsupporting

confidence: 93%

supporting

confidence: 91%

Exploring the Potentials of Metal–Organic Frameworks as Adsorbents and Membranes for Separation of Hexane Isomers

Solanki

Borah

2019

J. Phys. Chem. C

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“…Due to the presence of the bulky grafted function, the self‐diffusion coefficients extracted from QENS experiments were found ( Figure ) to be two orders of magnitude smaller in comparison with a related structure, the porous vanadium terephthalate MIL‐47(V) existing in a LP form . Indeed, at 370 K, the orientationally averaged self‐diffusivities of n HEX and 3MP are respectively of 4 × 10 −11 and 8 × 10 −11 m 2 s −1 in MIL‐53(Fe) ‐(CF 3 ) 2 , while they are of 6 × 10 −9 and 4 × 10 −9 m 2 s −1 in MIL‐47(V) for the same temperature.…”

Section: Resultsmentioning

confidence: 96%

A Complete Separation of Hexane Isomers by a Functionalized Flexible Metal Organic Framework

Mendes

Horcajada

Rives

et al. 2014

Adv Funct Materials

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108

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wileyonlinelibrary.comsuch as the mono-branched hexane isomer 3MP are usually still present and contribute to decrease the performance of the process. To overcome this drawback, there is a crucial need to search for alternative porous solids able to more selectively adsorb di-branched compounds such as the 22DMB from the mono-branched 3MP and linear nHEX.As a typical example, it was demonstrated that zeolite BETA could be used to upgrade the actual TIP processes by partially separating mono from di-branched hexane isomers in a dual layer pressure swing adsorption (PSA) bed with 5A zeolite, [ 3 ] leading to an enhancement of the RON number of the fi nal stream from 86 to 92, a value similar to the one obtained in the Hexsorb process of Axens. The achievement of higher upgrading thus calls for the design of more effi cient porous adsorbents. Metal organic frameworks (MOFs) are the latest class of crystalline porous solids. [ 6 ] These are built up from the linkage of inorganic sub-units and organic ligands, and constitute a versatile class of porous materials due to their large chemical and structural diversity, paving the way for their use in many societally relevant applications (gas storage, separation, catalysis, sensing, biomedicine, etc.) [ 7,8 ] In the fi eld of fl uid separation, it was shown for instance that MOFs could be of a great interest to separate propane from propylene, [ 9 ] xylene or alkane isomers, [ 10 ] carbon dioxide fromThe separation ability of branched alkane isomers ( n HEX, 3MP, 22DMB) of the fl exible and functionalized microporous iron(III) dicarboxylate MIL-53(Fe)-(CF 3 ) 2 solid is evaluated through a combination of breakthrough experiments (binary or ternary mixtures), adsorption isotherms, X-ray diffraction temperature analysis, quasi-elastic neutron scattering measurements and molecular dynamics simulations. A kinetically controlled molecular sieve separation between the di-branched isomer of hexane 22DMB from a mixture of paraffi ns is achieved. The reported total separation between mono-and di-branched alkanes which was neither predicted nor observed so far in any class of porous solids is spectacular and paves the way towards a potential unprecedented upgrading of the RON of gasoline.

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“…A pore diameter of 3.2 Å has been reported and the confined nature of this pore channel has been already proved to allow a molecular separation of diverse species via a more efficient packing of certain molecules. − Molecules of different kinetic diameters and polarities such as CO 2 and H 2 are likely to show significant differences in terms of diffusivity in this ultramicropore. Here, we evaluate the dynamics of H 2 and CO 2 as single components at different concentrations and as a binary mixture, in MIL-140A(Zr) by a combination of QENS measures and MD simulations that we have been already successfully employed to probe a series of gas/MOF systems. ,,,− …”

Section: Introductionmentioning

confidence: 99%

Diffusion of H₂, CO₂, and Their Mixtures in the Porous Zirconium Based Metal–Organic Framework MIL-140A(Zr): Combination of Quasi-Elastic Neutron Scattering Measurements and Molecular Dynamics Simulations

et al. 2015

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The diffusivity of H 2 and CO 2 in the small pore Zr based metal−organic framework (MOF) MIL-140A(Zr) has been evaluated using a combination of quasi-elastic neutron scattering measurements and molecular dynamics simulations. These two techniques were used to determine the self-diffusivities of H 2 , and the corrected and transport diffusivities of CO 2 , as single components and binary mixture. H 2 was shown to be the faster of the two gases to diffuse through the narrow triangular channel of MIL-140A(Zr), its self-diffusivity value being 1 order of magnitude higher than that of CO 2 , at the same temperature. In this case, although no specific interaction sites are present, the CO 2 interacts more strongly with the pore wall than H 2 , partly a consequence of its greater kinetic radius, which renders it slower than H 2 . In the context of a binary mixture, H 2 still diffuses faster between the two, although with a slightly lower self-diffusivity, while that of CO 2 increases slightly. However, the difference in terms of order of magnitude is not altered and makes MIL-140A(Zr) a potential candidate for H 2 /CO 2 separation based on kinetics.

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Diffusion of Branched and Linear C₆-Alkanes in the MIL-47(V) Metal–Organic Framework.

Cited by 10 publications

References 53 publications

Exploring the Potentials of Metal–Organic Frameworks as Adsorbents and Membranes for Separation of Hexane Isomers

Exploring the Potentials of Metal–Organic Frameworks as Adsorbents and Membranes for Separation of Hexane Isomers

A Complete Separation of Hexane Isomers by a Functionalized Flexible Metal Organic Framework

Diffusion of H₂, CO₂, and Their Mixtures in the Porous Zirconium Based Metal–Organic Framework MIL-140A(Zr): Combination of Quasi-Elastic Neutron Scattering Measurements and Molecular Dynamics Simulations

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Diffusion of Branched and Linear C6-Alkanes in the MIL-47(V) Metal–Organic Framework.

Cited by 10 publications

References 53 publications

Exploring the Potentials of Metal–Organic Frameworks as Adsorbents and Membranes for Separation of Hexane Isomers

Exploring the Potentials of Metal–Organic Frameworks as Adsorbents and Membranes for Separation of Hexane Isomers

A Complete Separation of Hexane Isomers by a Functionalized Flexible Metal Organic Framework

Diffusion of H2, CO2, and Their Mixtures in the Porous Zirconium Based Metal–Organic Framework MIL-140A(Zr): Combination of Quasi-Elastic Neutron Scattering Measurements and Molecular Dynamics Simulations

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Diffusion of Branched and Linear C₆-Alkanes in the MIL-47(V) Metal–Organic Framework.

Diffusion of H₂, CO₂, and Their Mixtures in the Porous Zirconium Based Metal–Organic Framework MIL-140A(Zr): Combination of Quasi-Elastic Neutron Scattering Measurements and Molecular Dynamics Simulations