Adsorption and separation of hydrogen isotopes in carbon nanotubes: Multicomponent grand canonical Monte Carlo simulations

Challa, Sivakumar R.; Sholl, David S.; Johnson, J. Karl

doi:10.1063/1.1423665

Cited by 172 publications

(210 citation statements)

References 49 publications

(72 reference statements)

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“…IAST Prediction. It has been commonly recognized that IAST 46 can give good predictions of gas mixture adsorption in many zeolites, 47,48 and in our previous work we have demonstrated it is applicable for depicting the CH 4 /H 2 adsorption in noninterpenetrated IRMOF-1 and Cu-BTC. 21 IAST calculations were performed to check whether this is also the case for interpenetrated MOFs.…”

Section: Effect Of Composition On Selectivitymentioning

confidence: 99%

Enhanced Adsorption Selectivity of Hydrogen/Methane Mixtures in Metal−Organic Frameworks with Interpenetration: A Molecular Simulation Study

et al. 2008

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In this work a systematic molecular simulation study was performed to study the effect of interpenetration on gas mixture separation in metal-organic frameworks (MOFs). To do this, three pairs of isoreticular MOFs (IRMOFs) with and without interpenetration were adopted to compare their adsorption separation selectivity for CH 4 /H 2 mixtures at room temperature. The results show that methane selectivity is greatly enhanced in the interpenetrated IRMOFs compared with their noninterpenetrated counterparts, due to the formation of additional small pores and adsorption sites by the interpenetration of frameworks. Furthermore, this work shows methane selectivity behavior is more complex in the former and selectivity differs largely in the different areas of the pores, attributed to the existence of various small pores of different sizes. In addition, the present work shows the ideal adsorbed solution theory is likely to be applicable to interpenetrated MOFs with complex structures.

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Section: Effect Of Composition On Selectivitymentioning

confidence: 99%

Enhanced Adsorption Selectivity of Hydrogen/Methane Mixtures in Metal−Organic Frameworks with Interpenetration: A Molecular Simulation Study

et al. 2008

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“…56 can give good predictions of gas mixture adsorption in many porous materials, such as zeolites 51,57 and MOFs. 23,40,41,46,58,59 IAST is a very efficient method for calculations of adsorption selectivities.…”

Section: Iast Predictions It Has Been Commonly Recognized That Idealmentioning

confidence: 99%

Molecular Simulation Studies of Separation of CO₂/N₂, CO₂/CH₄, and CH₄/N₂ by ZIFs

2010

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In this work, molecular simulations were performed to evaluate the separation performance of two typical zeolitic imidazolate frameworks (ZIFs), ZIF-68 and ZIF-69, for CO 2 /N 2 , CO 2 /CH 4 , and CH 4 /N 2 mixtures. To do this, we first identified a suitable force field for describing CO 2 , N 2 , and CH 4 adsorption in ZIFs. On the basis of the validated force field, adsorption selectivities of the three mixtures in these ZIFs were simulated then. The results show that ZIF-69 is more beneficial for separating CO 2 from CO 2 -related mixtures than ZIF-68, mainly due to the presence of chlorine atoms in cbIM linkers in the former for the pressures we have considered. The overall separation performances of these two ZIFs for separating the chosen mixtures are comparable to typical MOFs and zeolites. In addition, this work demonstrates that the electrostatic interactions produced by the frameworks are very important for achieving high adsorption separation selectivities in ZIFs, and ideal adsorbed solution theory (IAST) may be applicable to ZIFs. Furthermore, the effect of water on the separation performance of the two ZIFs was also investigated.

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“…† A stronger intensity of the inside signal than the outside one suggests preferential adsorption of benzene inside the DWNT channels, consistent with the previous nding for alkanes in CNTs from temperature programmed desorption and theoretical calculations. 9,15 Using the same technique, we distinguish the inside (8.9 ppm) and outside acetic acid (20.7 ppm) signals (Fig. S2 †).…”

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confidence: 99%

Enhancing chemical reactions in a confined hydrophobic environment: an NMR study of benzene hydroxylation in carbon nanotubes

et al. 2013

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We demonstrate here a concept that chemical reactions can be enhanced by utilizing the confined hydrophobic environment of carbon nanotube (CNT) channels to separate products from reactants during a reaction and hence shift the reaction equilibrium. Taking the hydroxylation of benzene to phenol as an example, we observed that benzene is enriched inside CNT channels while the product phenol was discriminatively expelled out of the channels, as shown by solid state NMR studies.Consequently, the reaction over a CNT-confined Re catalyst exhibited a 4 times higher activity than the same catalyst dispersed on the outer walls of the same CNTs. The effect of this selective enrichment of benzene on the reaction was further confirmed by varying the amount of benzene in the reaction over commercial activated carbon-supported catalyst. CNT channels discriminating hydrophobic from hydrophilic molecules are expected to be a general feature. It is of significance for many synthetic organic processes involving molecules with different hydrophobicity in the reactants and products.

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Adsorption and separation of hydrogen isotopes in carbon nanotubes: Multicomponent grand canonical Monte Carlo simulations

Cited by 172 publications

References 49 publications

Enhanced Adsorption Selectivity of Hydrogen/Methane Mixtures in Metal−Organic Frameworks with Interpenetration: A Molecular Simulation Study

Enhanced Adsorption Selectivity of Hydrogen/Methane Mixtures in Metal−Organic Frameworks with Interpenetration: A Molecular Simulation Study

Molecular Simulation Studies of Separation of CO₂/N₂, CO₂/CH₄, and CH₄/N₂ by ZIFs

Enhancing chemical reactions in a confined hydrophobic environment: an NMR study of benzene hydroxylation in carbon nanotubes

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Adsorption and separation of hydrogen isotopes in carbon nanotubes: Multicomponent grand canonical Monte Carlo simulations

Cited by 172 publications

References 49 publications

Enhanced Adsorption Selectivity of Hydrogen/Methane Mixtures in Metal−Organic Frameworks with Interpenetration: A Molecular Simulation Study

Enhanced Adsorption Selectivity of Hydrogen/Methane Mixtures in Metal−Organic Frameworks with Interpenetration: A Molecular Simulation Study

Molecular Simulation Studies of Separation of CO2/N2, CO2/CH4, and CH4/N2 by ZIFs

Enhancing chemical reactions in a confined hydrophobic environment: an NMR study of benzene hydroxylation in carbon nanotubes

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Molecular Simulation Studies of Separation of CO₂/N₂, CO₂/CH₄, and CH₄/N₂ by ZIFs