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

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Abstract

Methane and nitrogen are the main components in the coal mine drainage gases. However, it is the most difficult to separate methane from CH4 to N2 mixtures due to the completely nonpolar molecule for these two components. Research on the adsorption and separation properties of CH4 and N2 may have great significance for methane purification from coal mine methane. In the present work, adsorption and separation performance of 22 different metal–organic frameworks (MOFs) for CH4, N2 and their binary mixtures at room temperature have been investigated using molecular simulation method. Results show that the adsorption capacity is mainly dominated by the occupied sites and small pore spaces for pure CH4 or N2 adsorption. Compared with N2, CH4 would be preferentially adsorbed in all MOFs, which is consistent with the rules of adsorption heat, especially at low pressure ranges. Methane uptake with low gas adsorption loadings is mainly controlled by the interactions between adsorbate and frameworks caused by small pore spaces. And, there is a linear rule between methane uptakes and surface areas or pore volumes. The adsorption isotherms of CH4/N2 binary mixtures could be well predicted based on single-component isotherms using IAST method. Analyses on CH4/N2 mixture adsorption selectivity show that MOFs are the promising candidate for methane capture from CH4/N2 mixtures. Among all the selected MOFs, ZIF-7 is the most promising porous material for CH4/N2 mixture separation. The parameter of adsorbility is showing well correlations with the selectivity of CH4/N2 mixture, which can be served as a general criterion for the preliminary screening of MOFs for methane separation applications.

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Acknowledgments

Financial supports from the National Natural Science Foundation of China (Grant No. 51204169), the Natural Science Foundation of Jiangsu Province (Grant No. BK20131115), the Fundamental Research Funds for the Central Universities (Grant No. 2014QNA04), the Fund for Innovation Team of CUMT (Grant No. 2014QN001), Fund for the priority academic program development of Jiangsu higher education institutions, and the Program for Changjiang Scholars and Innovative Research Team in University (Grant No. IRT13098) are sincerely acknowledged.

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  1. School of Safety Engineering, China University of Mining and Technology, State Key Laboratory of Coal Resources and Safe Mining, Key Laboratory of Gas and Fire Control for Coal Mines of Ministry of Education, Xuzhou, 221116, Jiangsu Province, People’s Republic of China

    Qingzhao Li, Maliang Ruan, Baiquan Lin, Mingzhe Zhao, Yuanzhen Zheng & Ke Wang

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  1. Qingzhao Li
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Li, Q., Ruan, M., Lin, B. et al. Molecular simulation study of metal organic frameworks for methane capture from low-concentration coal mine methane gas. J Porous Mater 23, 107–122 (2016). https://doi.org/10.1007/s10934-015-0060-4

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