Molecular simulation study of metal organic frameworks for methane capture from low-concentration coal mine methane gas

Li, Qingzhao; Ruan, Maliang; Lin, Baiquan; Zhao, Mi; Zheng, Yuanzhen; Wang, Ke

doi:10.1007/s10934-015-0060-4

Cited by 14 publications

(8 citation statements)

References 83 publications

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“…This ZIF presents a structure related to the sodalite (SOD) topology 10 . At vacuum conditions ZIF-7 exhibits a narrow pore (np) phase with a pore diameter of approximately 2 Å but ZIF-7 is reported to undergo a reversible phase transition due to the flexibility of the benzimidazole linkers to a large-pore (lp) phase that can permit molecules up to about 5.2 Å diameter to enter the main cavities 8,11 . This ZIF-7 phase change has been observed in two or three step adsorption isotherms for several gas molecules including H2 12 , CO2 9,13 , ethane, ethylene, propane, and propene 8,14 .…”

Section: Introductionmentioning

confidence: 99%

Gate opening effect of zeolitic imidazolate framework ZIF-7 for adsorption of CH₄ and CO₂ from N₂

et al. 2017

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Section: Introductionmentioning

confidence: 99%

Gate opening effect of zeolitic imidazolate framework ZIF-7 for adsorption of CH₄ and CO₂ from N₂

et al. 2017

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“…Previous studies have indicated that the separation performance of MOFs is not solely influenced by the structural properties . With these in mind, we have proposed a new concept, adsorbility ( AD ), as a measure of adsorption energy density for a gas in nanoporous materials, which have exhibited well correlations in the separation of CH 4 /H 2 , CO 2 /N 2 and CH 4 /N 2 mixtures. Thus, the relationship between the CH 4 /N 2 selectivity and Δ AD was also built in this work using CoRE MOFs.…”

Section: Resultsmentioning

confidence: 99%

Large‐Scale Screening and Design of Metal–Organic Frameworks for CH₄/N₂ Separation

Yan

Lan

Liu

et al. 2019

Chemistry An Asian Journal

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CH 4 /N 2 separation is one of the great challenges in gas separation, which is of scientifica nd practical importance, such as in the upgrading of unconventional natural gas. Unfortunately,t he separation performance is still quite low so far mainly due to their very close physical properties. In this work, ah igh-throughput computational screening method was performed to developm etal-organic frameworks (MOFs)f or efficient CH 4 /N 2 separation. General designing rules as wella st he correlation betweens electivity and our proposed adsorbility (AD)p arameter were obtained by carrying out systematic GCMC simulations of the existing 5109 CoRE MOFs. With the aid of this information, five virtual MOFs were screenedo ut from the large database with 303 991 generated MOFs constructed in our previous work, exhibiting much highers electivities than all the reported values. Among them, the selectivity of Zn-PYZ-BPY-1 can reach over 29.0, about 2.4 times of the highest value reported in the literature. These results may not only suggest promising candidatesf or CH 4 /N 2 separation but also provide useful information for large screening of MOFs for otherspecific separation mixtures.Supporting information and the ORCID identification number(s) for the author(s) of this article can be found under: https://doi.

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“…Also, the model is easy to carry out numerical calculations, and has a strong application value in multicomponent adsorption prediction. Previous studies have proved from both experimental and simulation aspects that the IAST can accurately predict the binary mixture adsorption 46–51 …”

Section: Methodsmentioning

confidence: 99%

Evaluation of separation effect for CH₄ enrichment from coalbed methane (CBM) under the synergistic action of temperature and pressure based on IAST theory

Zheng

Zhang

et al. 2021

Greenhouse Gases

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The synergistic pressure and temperature swing adsorption (SPTSA) technology is designed for purifying coalbed methane (CBM) are proposed in this work. Cyclic processes including four steps: cooling, pressurization, heating, and depressurization. Ideal adsorption solution theory (IAST) was used to evaluate the separation effect. Super activated carbons (SACs) with specific surface area exceeds 3000 m2 g−1 were prepared and used as adsorbents. From 273 to 373 K, the adsorption selectivity (S) changes more than 4, while the S changes less than 2 with the pressure changes from 0.1 to 9 MPa, indicating that temperature change is more conducive to improve the CH4 purity compared to the pressure change. However, more CH4 purification capacity can be obtained by pressure change. In cyclic SPTSA process, the CH4 purification capacity is generally increased by more than 30% compared with the pressure swing adsorption technology, which indicated that CH4 separation and purification under the synergistic action of temperature and pressure is theoretically feasible and has a broad prospect in the CBM purification. © 2021 Society of Chemical Industry and John Wiley & Sons, Ltd.

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Molecular simulation study of metal organic frameworks for methane capture from low-concentration coal mine methane gas

Cited by 14 publications

References 83 publications

Gate opening effect of zeolitic imidazolate framework ZIF-7 for adsorption of CH₄ and CO₂ from N₂

Gate opening effect of zeolitic imidazolate framework ZIF-7 for adsorption of CH₄ and CO₂ from N₂

Large‐Scale Screening and Design of Metal–Organic Frameworks for CH₄/N₂ Separation

Evaluation of separation effect for CH₄ enrichment from coalbed methane (CBM) under the synergistic action of temperature and pressure based on IAST theory

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Molecular simulation study of metal organic frameworks for methane capture from low-concentration coal mine methane gas

Cited by 14 publications

References 83 publications

Gate opening effect of zeolitic imidazolate framework ZIF-7 for adsorption of CH4 and CO2 from N2

Gate opening effect of zeolitic imidazolate framework ZIF-7 for adsorption of CH4 and CO2 from N2

Large‐Scale Screening and Design of Metal–Organic Frameworks for CH4/N2 Separation

Evaluation of separation effect for CH4 enrichment from coalbed methane (CBM) under the synergistic action of temperature and pressure based on IAST theory

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Gate opening effect of zeolitic imidazolate framework ZIF-7 for adsorption of CH₄ and CO₂ from N₂

Gate opening effect of zeolitic imidazolate framework ZIF-7 for adsorption of CH₄ and CO₂ from N₂

Large‐Scale Screening and Design of Metal–Organic Frameworks for CH₄/N₂ Separation

Evaluation of separation effect for CH₄ enrichment from coalbed methane (CBM) under the synergistic action of temperature and pressure based on IAST theory