메뉴 건너뛰기




Volumn 124, Issue , 2015, Pages 125-134

Multivariable linear models of structural parameters to predict methane uptake in metal-organic frameworks

Author keywords

GCMC; Metal organic framework; Methane storage; QSPR

Indexed keywords

CRYSTALLINE MATERIALS; DIGITAL STORAGE; FORECASTING; METHANE; MONTE CARLO METHODS; ORGANIC POLYMERS; ORGANOMETALLICS; STORAGE (MATERIALS); VOID FRACTION;

EID: 84923933809     PISSN: 00092509     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ces.2014.10.034     Document Type: Article
Times cited : (50)

References (58)
  • 1
    • 85028153141 scopus 로고    scopus 로고
    • 20 August. Available from .
    • Advanced Research Projects Agency-Energy (ARPA-E)-U.S. Department of Energy, 20 August 2014. Available from . http://arpa-e-foa.energy.gov/.
    • (2014)
  • 2
    • 0001752768 scopus 로고    scopus 로고
    • The Cambridge Structural Database: a quarter of a million crystal structures and rising
    • Allen F. The Cambridge Structural Database: a quarter of a million crystal structures and rising. Acta Crystallogr., Sect. B: Struct. Sci 2002, 58(3 Part 1):380-388.
    • (2002) Acta Crystallogr., Sect. B: Struct. Sci , vol.58 , Issue.3 , pp. 380-388
    • Allen, F.1
  • 4
    • 84862976495 scopus 로고    scopus 로고
    • Prediction of thermodynamic properties of adsorbed gases in zeolitic imidazolate frameworks
    • Amrouche H., Creton B., Siperstein F., Nieto-Draghi C. Prediction of thermodynamic properties of adsorbed gases in zeolitic imidazolate frameworks. RSC Adv. 2012, 2(14):6028-6035.
    • (2012) RSC Adv. , vol.2 , Issue.14 , pp. 6028-6035
    • Amrouche, H.1    Creton, B.2    Siperstein, F.3    Nieto-Draghi, C.4
  • 6
    • 67749142088 scopus 로고    scopus 로고
    • Control of pore size and functionality in isoreticular zeolitic imidazolate frameworks and their carbon dioxide selective capture properties
    • Banerjee R., Furukawa H., Britt D., Knobler C., O'Keeffe M., Yaghi O.M. Control of pore size and functionality in isoreticular zeolitic imidazolate frameworks and their carbon dioxide selective capture properties. J. Am. Chem. Soc. 2009, 131(11):3875-3877.
    • (2009) J. Am. Chem. Soc. , vol.131 , Issue.11 , pp. 3875-3877
    • Banerjee, R.1    Furukawa, H.2    Britt, D.3    Knobler, C.4    O'Keeffe, M.5    Yaghi, O.M.6
  • 8
    • 25844474685 scopus 로고    scopus 로고
    • Different adsorption behaviors of methane and carbon dioxide in the isotypic nanoporous metal terephthalates MIL-53 and MIL-47
    • Bourrelly S., Llewellyn P.L., Serre C., Millange F., Loiseau T., Férey G. Different adsorption behaviors of methane and carbon dioxide in the isotypic nanoporous metal terephthalates MIL-53 and MIL-47. J. Am. Chem. Soc. 2005, 127(39):13519-13521.
    • (2005) J. Am. Chem. Soc. , vol.127 , Issue.39 , pp. 13519-13521
    • Bourrelly, S.1    Llewellyn, P.L.2    Serre, C.3    Millange, F.4    Loiseau, T.5    Férey, G.6
  • 9
    • 0346317179 scopus 로고    scopus 로고
    • Optimization of single-walled carbon nanotube arrays for methane storage at room temperature
    • Cao D., Zhang X., Chen J., Wang W., Yun J. Optimization of single-walled carbon nanotube arrays for methane storage at room temperature. J. Phys. Chem. B 2003, 107(48):13286-13292.
    • (2003) J. Phys. Chem. B , vol.107 , Issue.48 , pp. 13286-13292
    • Cao, D.1    Zhang, X.2    Chen, J.3    Wang, W.4    Yun, J.5
  • 10
    • 84855812684 scopus 로고    scopus 로고
    • Effects of structure on hydrogen adsorption in zeolitic imidazolate frameworks
    • Chen E.-Y., Liu Y.-C., Zhou M., Zhang L., Wang Q. Effects of structure on hydrogen adsorption in zeolitic imidazolate frameworks. Chem. Eng. Sci. 2012, 71:178-184.
    • (2012) Chem. Eng. Sci. , vol.71 , pp. 178-184
    • Chen, E.-Y.1    Liu, Y.-C.2    Zhou, M.3    Zhang, L.4    Wang, Q.5
  • 12
    • 35748936809 scopus 로고    scopus 로고
    • Calculating geometric surface areas as a characterization tool for metal-organic frameworks
    • Düren T., Millange F., Férey G., Walton K.S., Snurr R.Q. Calculating geometric surface areas as a characterization tool for metal-organic frameworks. J. Phys. Chem. C 2007, 111(42):15350-15356.
    • (2007) J. Phys. Chem. C , vol.111 , Issue.42 , pp. 15350-15356
    • Düren, T.1    Millange, F.2    Férey, G.3    Walton, K.S.4    Snurr, R.Q.5
  • 14
    • 84876565002 scopus 로고    scopus 로고
    • Large-scale quantitative structure-property relationship (QSPR) analysis of methane storage in metal-organic frameworks
    • Fernandez M., Woo T.K., Wilmer C.E., Snurr R.Q. Large-scale quantitative structure-property relationship (QSPR) analysis of methane storage in metal-organic frameworks. J. Phys. Chem. C 2013, 117(15):7681-7689.
    • (2013) J. Phys. Chem. C , vol.117 , Issue.15 , pp. 7681-7689
    • Fernandez, M.1    Woo, T.K.2    Wilmer, C.E.3    Snurr, R.Q.4
  • 15
  • 16
    • 67649588683 scopus 로고    scopus 로고
    • Storage of hydrogen, methane, and carbon dioxide in highly porous covalent organic frameworks for clean energy applications
    • Furukawa H., Yaghi O.M. Storage of hydrogen, methane, and carbon dioxide in highly porous covalent organic frameworks for clean energy applications. J. Am. Chem. Soc. 2009, 131(25):8875-8883.
    • (2009) J. Am. Chem. Soc. , vol.131 , Issue.25 , pp. 8875-8883
    • Furukawa, H.1    Yaghi, O.M.2
  • 17
  • 18
    • 79953013855 scopus 로고    scopus 로고
    • A metal-organic framework with optimized open metal sites and pore spaces for high methane storage at room temperature
    • Guo Z., Wu H., Srinivas G., Zhou Y., Xiang S., Chen Z., Yang Y., Zhou W., O'Keeffe M., Chen B. A metal-organic framework with optimized open metal sites and pore spaces for high methane storage at room temperature. Angew. Chem. Int. Ed. 2011, 50(14):3178-3181.
    • (2011) Angew. Chem. Int. Ed. , vol.50 , Issue.14 , pp. 3178-3181
    • Guo, Z.1    Wu, H.2    Srinivas, G.3    Zhou, Y.4    Xiang, S.5    Chen, Z.6    Yang, Y.7    Zhou, W.8    O'Keeffe, M.9    Chen, B.10
  • 19
    • 84899716603 scopus 로고    scopus 로고
    • Methane storage in metal-organic frameworks
    • He Y., Zhou W., Qian G., Chen B. Methane storage in metal-organic frameworks. Chem. Soc. Rev. 2014, 43:5657-5678.
    • (2014) Chem. Soc. Rev. , vol.43 , pp. 5657-5678
    • He, Y.1    Zhou, W.2    Qian, G.3    Chen, B.4
  • 20
    • 84882435340 scopus 로고    scopus 로고
    • A series of metal-organic frameworks with high methane uptake and an empirical equation for predicting methane storage capacity
    • He Y., Zhou W., Yildirim T., Chen B. A series of metal-organic frameworks with high methane uptake and an empirical equation for predicting methane storage capacity. Energy Environ. Sci 2013, 6(9):2735-2744.
    • (2013) Energy Environ. Sci , vol.6 , Issue.9 , pp. 2735-2744
    • He, Y.1    Zhou, W.2    Yildirim, T.3    Chen, B.4
  • 21
    • 33745796226 scopus 로고
    • Adsorption, isosteric heat and commensurate-incommensurate transition of methane on graphite
    • Jiang S., Gubbins K.E., Zollweg J.A. Adsorption, isosteric heat and commensurate-incommensurate transition of methane on graphite. Mol. Phys. 1993, 80(1):103-116.
    • (1993) Mol. Phys. , vol.80 , Issue.1 , pp. 103-116
    • Jiang, S.1    Gubbins, K.E.2    Zollweg, J.A.3
  • 22
    • 84856000753 scopus 로고    scopus 로고
    • 2 mixtures in covalent organic frameworks: molecular simulations and theoretical predictions
    • 2 mixtures in covalent organic frameworks: molecular simulations and theoretical predictions. J. Phys. Chem. C 2011, 116(2):1772-1779.
    • (2011) J. Phys. Chem. C , vol.116 , Issue.2 , pp. 1772-1779
    • Keskin, S.1
  • 23
    • 33846415056 scopus 로고    scopus 로고
    • Quantitative structure-uptake relationship of metal-organic frameworks as hydrogen storage material
    • Kim D., Kim J., Jung D.H., Lee T.B., Choi S.B., Yoon J.H., Kim J., Choi K., Choi S.-H. Quantitative structure-uptake relationship of metal-organic frameworks as hydrogen storage material. Catal. Today 2007, 120(3-4):317-323.
    • (2007) Catal. Today , vol.120 , Issue.3-4 , pp. 317-323
    • Kim, D.1    Kim, J.2    Jung, D.H.3    Lee, T.B.4    Choi, S.B.5    Yoon, J.H.6    Kim, J.7    Choi, K.8    Choi, S.-H.9
  • 24
    • 84887240377 scopus 로고    scopus 로고
    • Membranes from nanoporous 1D and 2D materials: a review of opportunities, developments, and challenges
    • Kim W.-G., Nair S. Membranes from nanoporous 1D and 2D materials: a review of opportunities, developments, and challenges. Chem. Eng. Sci. 2013, 104:908-924.
    • (2013) Chem. Eng. Sci. , vol.104 , pp. 908-924
    • Kim, W.-G.1    Nair, S.2
  • 27
    • 84899722888 scopus 로고    scopus 로고
    • A porous metal-organic framework with dynamic pyrimidine groups exhibiting record high methane storage working capacity
    • Li B., Wen H.-M., Wang H., Wu H., Tyagi M., Yildirim T., Zhou W., Chen B. A porous metal-organic framework with dynamic pyrimidine groups exhibiting record high methane storage working capacity. J. Am. Chem. Soc. 2014, 136(17):6207-6210.
    • (2014) J. Am. Chem. Soc. , vol.136 , Issue.17 , pp. 6207-6210
    • Li, B.1    Wen, H.-M.2    Wang, H.3    Wu, H.4    Tyagi, M.5    Yildirim, T.6    Zhou, W.7    Chen, B.8
  • 29
    • 65349158272 scopus 로고    scopus 로고
    • Selective gas adsorption and separation in metal-organic frameworks
    • Li J.-R., Kuppler R.J., Zhou H.-C. Selective gas adsorption and separation in metal-organic frameworks. Chem. Soc. Rev. 2009, 38(5):1477-1504.
    • (2009) Chem. Soc. Rev. , vol.38 , Issue.5 , pp. 1477-1504
    • Li, J.-R.1    Kuppler, R.J.2    Zhou, H.-C.3
  • 32
    • 84863012423 scopus 로고    scopus 로고
    • A highly porous and robust (3,3,4)-connected metal-organic framework assembled with a 90 degrees bridging-angle embedded octacarboxylate ligand
    • Lu W., Yuan D., Makal T.A., Li J.R., Zhou H.C. A highly porous and robust (3,3,4)-connected metal-organic framework assembled with a 90 degrees bridging-angle embedded octacarboxylate ligand. Angew. Chem. Int. Ed. Engl. 2012, 51(7):1580-1584.
    • (2012) Angew. Chem. Int. Ed. Engl. , vol.51 , Issue.7 , pp. 1580-1584
    • Lu, W.1    Yuan, D.2    Makal, T.A.3    Li, J.R.4    Zhou, H.C.5
  • 34
    • 84897505846 scopus 로고    scopus 로고
    • In silico design of porous polymer networks: high-throughput screening for methane storage materials
    • Martin R.L., Simon C.M., Smit B., Haranczyk M. In silico design of porous polymer networks: high-throughput screening for methane storage materials. J. Am. Chem. Soc. 2014, 136(13):5006-5022.
    • (2014) J. Am. Chem. Soc. , vol.136 , Issue.13 , pp. 5006-5022
    • Martin, R.L.1    Simon, C.M.2    Smit, B.3    Haranczyk, M.4
  • 35
    • 84888602334 scopus 로고    scopus 로고
    • Evaluating metal-organic frameworks for natural gas storage
    • Mason J.A., Veenstra M., Long J.R. Evaluating metal-organic frameworks for natural gas storage. Chem. Sci 2014, 5(1):32-51.
    • (2014) Chem. Sci , vol.5 , Issue.1 , pp. 32-51
    • Mason, J.A.1    Veenstra, M.2    Long, J.R.3
  • 36
    • 0026865669 scopus 로고
    • Storage of natural gas by adsorption on activated carbon
    • Matranga K.R., Myers A.L., Glandt E.D. Storage of natural gas by adsorption on activated carbon. Chem. Eng. Sci. 1992, 47(7):1569-1579.
    • (1992) Chem. Eng. Sci. , vol.47 , Issue.7 , pp. 1569-1579
    • Matranga, K.R.1    Myers, A.L.2    Glandt, E.D.3
  • 37
    • 9144240095 scopus 로고
    • DREIDING: a generic force field for molecular simulations
    • Mayo S.L., Olafson B.D., Goddard W.A. DREIDING: a generic force field for molecular simulations. J. Phys. Chem. 1990, 94(26):8897-8909.
    • (1990) J. Phys. Chem. , vol.94 , Issue.26 , pp. 8897-8909
    • Mayo, S.L.1    Olafson, B.D.2    Goddard, W.A.3
  • 39
    • 84890323102 scopus 로고    scopus 로고
    • Predicting gas separation performances of porous coordination networks using atomistic simulations
    • Ozturk T.N., Keskin S. Predicting gas separation performances of porous coordination networks using atomistic simulations. Ind. Eng. Chem. Res. 2013, 52(49):17627-17639.
    • (2013) Ind. Eng. Chem. Res. , vol.52 , Issue.49 , pp. 17627-17639
    • Ozturk, T.N.1    Keskin, S.2
  • 40
    • 84882270355 scopus 로고    scopus 로고
    • Methane storage in metal-organic frameworks: current records, surprise findings, and challenges
    • Peng Y., Krungleviciute V., Eryazici I., Hupp J.T., Farha O.K., Yildirim T. Methane storage in metal-organic frameworks: current records, surprise findings, and challenges. J. Am. Chem. Soc. 2013, 135(32):11887-11894.
    • (2013) J. Am. Chem. Soc. , vol.135 , Issue.32 , pp. 11887-11894
    • Peng, Y.1    Krungleviciute, V.2    Eryazici, I.3    Hupp, J.T.4    Farha, O.K.5    Yildirim, T.6
  • 42
    • 77957374061 scopus 로고    scopus 로고
    • An alternative activation method for the enhancement of methane storage capacity of nanoporous aluminium terephthalate, MIL-53(Al)
    • Rallapalli P., Patil D., Prasanth K.P., Somani R., Jasra R.V., Bajaj H.C. An alternative activation method for the enhancement of methane storage capacity of nanoporous aluminium terephthalate, MIL-53(Al). J. Porous Mater 2010, 17(5):523-528.
    • (2010) J. Porous Mater , vol.17 , Issue.5 , pp. 523-528
    • Rallapalli, P.1    Patil, D.2    Prasanth, K.P.3    Somani, R.4    Jasra, R.V.5    Bajaj, H.C.6
  • 43
    • 84894030751 scopus 로고    scopus 로고
    • Methane storage in metal-substituted metal-organic frameworks: thermodynamics, usable capacity, and the impact of enhanced binding sites
    • Rana M.K., Koh H.S., Zuberi H., Siegel D.J. Methane storage in metal-substituted metal-organic frameworks: thermodynamics, usable capacity, and the impact of enhanced binding sites. J. Phys. Chem. C 2014, 118(6):2929-2942.
    • (2014) J. Phys. Chem. C , vol.118 , Issue.6 , pp. 2929-2942
    • Rana, M.K.1    Koh, H.S.2    Zuberi, H.3    Siegel, D.J.4
  • 44
    • 0042041206 scopus 로고
    • UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
    • Rappe A.K., Casewit C.J., Colwell K.S., Goddard W.A., Skiff W.M. UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations. J. Am. Chem. Soc. 1992, 114(25):10024-10035.
    • (1992) J. Am. Chem. Soc. , vol.114 , Issue.25 , pp. 10024-10035
    • Rappe, A.K.1    Casewit, C.J.2    Colwell, K.S.3    Goddard, W.A.4    Skiff, W.M.5
  • 45
    • 81255190739 scopus 로고    scopus 로고
    • Computational structure characterisation tools in application to ordered and disordered porous materials
    • Sarkisov L., Harrison A. Computational structure characterisation tools in application to ordered and disordered porous materials. Mol. Simul 2011, 37(15):1248-1257.
    • (2011) Mol. Simul , vol.37 , Issue.15 , pp. 1248-1257
    • Sarkisov, L.1    Harrison, A.2
  • 46
    • 85027934109 scopus 로고    scopus 로고
    • Computational structure characterization tools for the era of material informatics
    • in press.
    • Sarkisov L. and Kim J., Computational structure characterization tools for the era of material informatics, Chem. Eng. Sci, in press. http://dx.doi.org/10.1016/j.ces.2014.07.022.
    • Chem. Eng. Sci
    • Sarkisov, L.1    Kim, J.2
  • 47
    • 84863011092 scopus 로고    scopus 로고
    • Hydrogen storage in metal-organic frameworks
    • Suh M.P., Park H.J., Prasad T.K., Lim D.W. Hydrogen storage in metal-organic frameworks. Chem. Rev. 2012, 112(2):782-835.
    • (2012) Chem. Rev. , vol.112 , Issue.2 , pp. 782-835
    • Suh, M.P.1    Park, H.J.2    Prasad, T.K.3    Lim, D.W.4
  • 49
    • 84946165318 scopus 로고    scopus 로고
    • 4 adsorption: an experimental Investigation with GCMC (grand canonical Monte-carlo) simulation
    • 4 adsorption: an experimental Investigation with GCMC (grand canonical Monte-carlo) simulation. Energy 2014, 76:419-427.
    • (2014) Energy , vol.76 , pp. 419-427
    • Sun, B.1    Kayal, S.2    Chakraborty, A.3
  • 50
    • 79251490412 scopus 로고    scopus 로고
    • Postsynthetic modification of metal-organic frameworks-a progress report
    • Tanabe K.K., Cohen S.M. Postsynthetic modification of metal-organic frameworks-a progress report. Chem. Soc. Rev. 2011, 40(2):498-519.
    • (2011) Chem. Soc. Rev. , vol.40 , Issue.2 , pp. 498-519
    • Tanabe, K.K.1    Cohen, S.M.2
  • 51
    • 84892155897 scopus 로고    scopus 로고
    • Site characteristics in metal organic frameworks for gas adsorption
    • Uzun A., Keskin S. Site characteristics in metal organic frameworks for gas adsorption. Prog. Surf. Sci. 2014, 89(1):56-79.
    • (2014) Prog. Surf. Sci. , vol.89 , Issue.1 , pp. 56-79
    • Uzun, A.1    Keskin, S.2
  • 55
    • 67949104844 scopus 로고    scopus 로고
    • 2(dhtp): the important role of open metal sites
    • 2(dhtp): the important role of open metal sites. J. Am. Chem. Soc. 2009, 131(13):4995-5000.
    • (2009) J. Am. Chem. Soc. , vol.131 , Issue.13 , pp. 4995-5000
    • Wu, H.1    Zhou, W.2    Yildirim, T.3
  • 56
    • 77953182636 scopus 로고    scopus 로고
    • A NbO-type metal-organic framework derived from a polyyne-coupled di-isophthalate linker formed in situ
    • Zhao D., Yuan D., Yakovenko A., Zhou H.-C. A NbO-type metal-organic framework derived from a polyyne-coupled di-isophthalate linker formed in situ. ChemComm 2010, 46(23):4196-4198.
    • (2010) ChemComm , vol.46 , Issue.23 , pp. 4196-4198
    • Zhao, D.1    Yuan, D.2    Yakovenko, A.3    Zhou, H.-C.4
  • 57
    • 36348948030 scopus 로고    scopus 로고
    • Hydrogen and methane adsorption in metal-organic frameworks: a high-pressure volumetric study
    • Zhou W., Wu H., Hartman M.R., Yildirim T. Hydrogen and methane adsorption in metal-organic frameworks: a high-pressure volumetric study. J. Phys. Chem. C 2007, 111(44):16131-16137.
    • (2007) J. Phys. Chem. C , vol.111 , Issue.44 , pp. 16131-16137
    • Zhou, W.1    Wu, H.2    Hartman, M.R.3    Yildirim, T.4
  • 58
    • 84862957690 scopus 로고    scopus 로고
    • Robust metal-organic framework with an octatopic ligand for gas adsorption and separation: combined characterization by experiments and molecular simulation
    • Zhuang W., Yuan D., Liu D., Zhong C., Li J.-R., Zhou H.-C. Robust metal-organic framework with an octatopic ligand for gas adsorption and separation: combined characterization by experiments and molecular simulation. Chem. Mater. 2011, 24(1):18-25.
    • (2011) Chem. Mater. , vol.24 , Issue.1 , pp. 18-25
    • Zhuang, W.1    Yuan, D.2    Liu, D.3    Zhong, C.4    Li, J.-R.5    Zhou, H.-C.6


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.