메뉴 건너뛰기




Volumn 415-416, Issue , 2012, Pages 271-277

Mass transport in porous media from first principles: An experimental and theoretical study

Author keywords

DFT; Mass transport; Membrane; Percolation; Zeolite

Indexed keywords

ADJUSTABLE PARAMETERS; DFT; EFFECTIVE MEDIUM APPROXIMATION; EXPERIMENTAL OBSERVATION; N-HEXANE; ORDERS OF MAGNITUDE; PARAMETERS ESTIMATED; PERCOLATION MODELS; THEORETICAL STUDY; TRANSPORT IN POROUS MEDIA; ZEOLITE MEMBRANE; ZEOLITE PORES; ZSM-5 ZEOLITES;

EID: 84864766644     PISSN: 03767388     EISSN: 18733123     Source Type: Journal    
DOI: 10.1016/j.memsci.2012.05.009     Document Type: Article
Times cited : (13)

References (57)
  • 2
    • 0035971278 scopus 로고    scopus 로고
    • Modeling of catalyst deactivation
    • Froment G. Modeling of catalyst deactivation. Appl. Catal. A 2001, 212:117-128.
    • (2001) Appl. Catal. A , vol.212 , pp. 117-128
    • Froment, G.1
  • 4
    • 48949097808 scopus 로고    scopus 로고
    • Zeolite membranes-recent developments and progress
    • Caro J., Noack M. Zeolite membranes-recent developments and progress. Microporous Mesoporous Mater. 2008, 115:215-233.
    • (2008) Microporous Mesoporous Mater. , vol.115 , pp. 215-233
    • Caro, J.1    Noack, M.2
  • 5
    • 43449107668 scopus 로고    scopus 로고
    • Colossal cages in zeolitic imidazolate frameworks as selective carbon dioxide reservoirs
    • Wang B., Cote A.P., Furukawa H., O'Keeffe M., Yaghi O.M. Colossal cages in zeolitic imidazolate frameworks as selective carbon dioxide reservoirs. Nature 2008, 453:207-211.
    • (2008) Nature , vol.453 , pp. 207-211
    • Wang, B.1    Cote, A.P.2    Furukawa, H.3    O'Keeffe, M.4    Yaghi, O.M.5
  • 6
    • 0034306526 scopus 로고    scopus 로고
    • Multicomponent hydrogen/hydrocarbon separation by MFI-type zeolite membranes
    • Dong J., Lin Y.S., Liu W. Multicomponent hydrogen/hydrocarbon separation by MFI-type zeolite membranes. AIChE J. 2000, 46:1957-1966.
    • (2000) AIChE J. , vol.46 , pp. 1957-1966
    • Dong, J.1    Lin, Y.S.2    Liu, W.3
  • 7
    • 77954219653 scopus 로고    scopus 로고
    • Carbon dioxide removal from synthesis gas using MFI membranes
    • Lindmark J., Hedlund J. Carbon dioxide removal from synthesis gas using MFI membranes. J. Membr. Sci. 2010, 360:284-291.
    • (2010) J. Membr. Sci. , vol.360 , pp. 284-291
    • Lindmark, J.1    Hedlund, J.2
  • 8
    • 77954216851 scopus 로고    scopus 로고
    • Separation of methanol and ethanol from synthesis gas using MFI membranes
    • Sandström L., Lindmark J., Hedlund J. Separation of methanol and ethanol from synthesis gas using MFI membranes. J. Membr. Sci. 2010, 360:265-275.
    • (2010) J. Membr. Sci. , vol.360 , pp. 265-275
    • Sandström, L.1    Lindmark, J.2    Hedlund, J.3
  • 12
    • 0002365946 scopus 로고
    • N.m.r. self-diffusion studies in zeolite science and technology
    • Kärger J., Pfeifer H. N.m.r. self-diffusion studies in zeolite science and technology. Zeolites 1987, 7:90-107.
    • (1987) Zeolites , vol.7 , pp. 90-107
    • Kärger, J.1    Pfeifer, H.2
  • 13
    • 0029388577 scopus 로고
    • Effectiveness of window blocking in zeolite NaY by strongly coadsorbed molecules
    • Nivarthi S.S., Davis H.T., McCormick A.V. Effectiveness of window blocking in zeolite NaY by strongly coadsorbed molecules. Chem. Eng. Sci. 1995, 50:3217-3229.
    • (1995) Chem. Eng. Sci. , vol.50 , pp. 3217-3229
    • Nivarthi, S.S.1    Davis, H.T.2    McCormick, A.V.3
  • 14
    • 0023839494 scopus 로고
    • A new experimental technique for measurement of intracrystalline diffusivity
    • Eic M., Ruthven D.M. A new experimental technique for measurement of intracrystalline diffusivity. Zeolites 1988, 8:40-45.
    • (1988) Zeolites , vol.8 , pp. 40-45
    • Eic, M.1    Ruthven, D.M.2
  • 15
    • 67651114013 scopus 로고    scopus 로고
    • Diffusion of n-butane/iso-butane mixtures in silicalite-1 investigated using infrared (IR) microscopy
    • Chmelik C., Heinke L., van Baten J., Krishna R. Diffusion of n-butane/iso-butane mixtures in silicalite-1 investigated using infrared (IR) microscopy. Microporous Mesoporous Mater. 2009, 125:11-16.
    • (2009) Microporous Mesoporous Mater. , vol.125 , pp. 11-16
    • Chmelik, C.1    Heinke, L.2    van Baten, J.3    Krishna, R.4
  • 16
    • 34247174074 scopus 로고    scopus 로고
    • Quasi-elastic neutron scattering and molecular dynamics simulation as complementary techniques for studying diffusion in zeolites
    • Jobic H., Theodorou D.N. Quasi-elastic neutron scattering and molecular dynamics simulation as complementary techniques for studying diffusion in zeolites. Microporous Mesoporous Mater. 2007, 102:21-50.
    • (2007) Microporous Mesoporous Mater. , vol.102 , pp. 21-50
    • Jobic, H.1    Theodorou, D.N.2
  • 18
    • 54849412282 scopus 로고    scopus 로고
    • Molecular simulations of zeolites: adsorption, diffusion, and shape selectivity
    • Smit B., Maesen T.L.M. Molecular simulations of zeolites: adsorption, diffusion, and shape selectivity. Chem. Rev. 2008, 108:4125-4184.
    • (2008) Chem. Rev. , vol.108 , pp. 4125-4184
    • Smit, B.1    Maesen, T.L.M.2
  • 22
    • 67651083513 scopus 로고    scopus 로고
    • Dynamic Monte Carlo simulations of binary self-diffusion in ZSM-5
    • Liu X., Newsome D., Coppens M.-O. Dynamic Monte Carlo simulations of binary self-diffusion in ZSM-5. Microporous Mesoporous Mater. 2009, 125:149-159.
    • (2009) Microporous Mesoporous Mater. , vol.125 , pp. 149-159
    • Liu, X.1    Newsome, D.2    Coppens, M.-O.3
  • 24
    • 0025550097 scopus 로고
    • Statistical and continuum models of fluid-solid reactions in porous media
    • Sahimi M., Gavalas G.R., Tsotsis T.T. Statistical and continuum models of fluid-solid reactions in porous media. Chem. Eng. Sci. 1990, 45:1443-1502.
    • (1990) Chem. Eng. Sci. , vol.45 , pp. 1443-1502
    • Sahimi, M.1    Gavalas, G.R.2    Tsotsis, T.T.3
  • 25
    • 0001456289 scopus 로고    scopus 로고
    • Diffusion and percolation on zeolite sorption lattices
    • Keffer D., McCormick A.V., Davis H.T. Diffusion and percolation on zeolite sorption lattices. J. Phys. Chem. 1996, 100:967-973.
    • (1996) J. Phys. Chem. , vol.100 , pp. 967-973
    • Keffer, D.1    McCormick, A.V.2    Davis, H.T.3
  • 26
    • 10044271052 scopus 로고    scopus 로고
    • Dynamic Monte-Carlo simulations of binary self-diffusion in zeolites: effect of strong adsorption sites
    • Iyengar V., Coppens M.-O. Dynamic Monte-Carlo simulations of binary self-diffusion in zeolites: effect of strong adsorption sites. Chem. Eng. Sci. 2004, 59:4747-4753.
    • (2004) Chem. Eng. Sci. , vol.59 , pp. 4747-4753
    • Iyengar, V.1    Coppens, M.-O.2
  • 27
    • 0027543548 scopus 로고
    • A percolation approach for the modeling of deactivation of zeolite catalysts by coke formation: diffusional limitations and finite rate of coke growth
    • Beyne A.O.E., Froment G.F. A percolation approach for the modeling of deactivation of zeolite catalysts by coke formation: diffusional limitations and finite rate of coke growth. Chem. Eng. Sci. 1993, 48:503-511.
    • (1993) Chem. Eng. Sci. , vol.48 , pp. 503-511
    • Beyne, A.O.E.1    Froment, G.F.2
  • 28
    • 0000998076 scopus 로고    scopus 로고
    • Synthesis in fluoride media and characterisation of aluminosilicate zeolite beta
    • Camblor M.A., Corma A., Valencia S. Synthesis in fluoride media and characterisation of aluminosilicate zeolite beta. J. Mater. Chem. 1998, 8.
    • (1998) J. Mater. Chem. , vol.8
    • Camblor, M.A.1    Corma, A.2    Valencia, S.3
  • 29
    • 53349175516 scopus 로고    scopus 로고
    • Adsorption of n-hexane and p-xylene in thin silicalite-1 films studied by FTIR/ATR spectroscopy
    • Grahn M., Holmgren A., Hedlund J. Adsorption of n-hexane and p-xylene in thin silicalite-1 films studied by FTIR/ATR spectroscopy. J. Phys. Chem. C 2008, 112:7717-7724.
    • (2008) J. Phys. Chem. C , vol.112 , pp. 7717-7724
    • Grahn, M.1    Holmgren, A.2    Hedlund, J.3
  • 30
    • 0022716824 scopus 로고
    • Sorption and packing of normal-alkane molecules in ZSM-5
    • Richards R., Rees L. Sorption and packing of normal-alkane molecules in ZSM-5. Langmuir 1987, 3:335-340.
    • (1987) Langmuir , vol.3 , pp. 335-340
    • Richards, R.1    Rees, L.2
  • 31
    • 32644443341 scopus 로고    scopus 로고
    • Energetic and entropic contributions controlling the sorption of benzene in zeolites
    • Jentys A., Mukti R.R., Tanaka H., Lercher J.A. Energetic and entropic contributions controlling the sorption of benzene in zeolites. Microporous Mesoporous Mater. 2006, 90:284-292.
    • (2006) Microporous Mesoporous Mater. , vol.90 , pp. 284-292
    • Jentys, A.1    Mukti, R.R.2    Tanaka, H.3    Lercher, J.A.4
  • 32
    • 0000343598 scopus 로고    scopus 로고
    • Adsorption and diffusion of cyclic hydrocarbon in MFI-type zeolites studied by gravimetric and frequency-response techniques
    • Song L., Rees L. Adsorption and diffusion of cyclic hydrocarbon in MFI-type zeolites studied by gravimetric and frequency-response techniques. Microporous Mesoporous Mater. 2000, 35-36:301-314.
    • (2000) Microporous Mesoporous Mater. , vol.35-36 , pp. 301-314
    • Song, L.1    Rees, L.2
  • 33
    • 33646961706 scopus 로고
    • Prediction of low occupancy sorption of alkanes in silicalite
    • June R.L., Bell A.T., Theodorou D.N Prediction of low occupancy sorption of alkanes in silicalite. J. Phys. Chem. 1990, 94:1508-1516.
    • (1990) J. Phys. Chem. , vol.94 , pp. 1508-1516
    • June, R.L.1    Bell, A.T.2    Theodorou, D.N.3
  • 34
    • 16644401328 scopus 로고    scopus 로고
    • Molecular simulations of adsorption isotherms for linear and branched alkanes and their mixtures in silicalite
    • Vlugt T.J.H., Krishna R., Smit B. Molecular simulations of adsorption isotherms for linear and branched alkanes and their mixtures in silicalite. J. Phys. Chem. B 1999, 103:1102-1118.
    • (1999) J. Phys. Chem. B , vol.103 , pp. 1102-1118
    • Vlugt, T.J.H.1    Krishna, R.2    Smit, B.3
  • 35
    • 0006614719 scopus 로고    scopus 로고
    • Adsorption of aromatics in zeolites ZSM-5: a thermodynamic-calorimetric study based on the model of adsorption on heterogeneous adsorption sites
    • Rudzinski W., Narkiewicz-Michalek J., Szabelski P., Chiang A.S.T. Adsorption of aromatics in zeolites ZSM-5: a thermodynamic-calorimetric study based on the model of adsorption on heterogeneous adsorption sites. Langmuir 1997, 13:1095-1103.
    • (1997) Langmuir , vol.13 , pp. 1095-1103
    • Rudzinski, W.1    Narkiewicz-Michalek, J.2    Szabelski, P.3    Chiang, A.S.T.4
  • 36
    • 0034214014 scopus 로고    scopus 로고
    • Probing the locations of benzene molecules inside completely siliceous ZSM-5 by FT-Raman spectroscopy
    • Huang Y., Havenga E.A. Probing the locations of benzene molecules inside completely siliceous ZSM-5 by FT-Raman spectroscopy. J. Phys. Chem. B 2000, 104:5084-5089.
    • (2000) J. Phys. Chem. B , vol.104 , pp. 5084-5089
    • Huang, Y.1    Havenga, E.A.2
  • 37
    • 0031190638 scopus 로고    scopus 로고
    • Flexibility of the MFI silicalite framework upon benzene adsorption at higher pore-fillings: a study by X-Ray powder diffraction, NMR and molecular mechanics
    • Mentzen B.F., Lefebvre F. Flexibility of the MFI silicalite framework upon benzene adsorption at higher pore-fillings: a study by X-Ray powder diffraction, NMR and molecular mechanics. Mater. Res. Bull. 1997, 32:813-820.
    • (1997) Mater. Res. Bull. , vol.32 , pp. 813-820
    • Mentzen, B.F.1    Lefebvre, F.2
  • 39
    • 30244467529 scopus 로고
    • Classical transport in disordered media: scaling and effective-medium theories
    • Kirkpatrick S. Classical transport in disordered media: scaling and effective-medium theories. Phys. Rev. Lett. 1971, 27:1722-1725.
    • (1971) Phys. Rev. Lett. , vol.27 , pp. 1722-1725
    • Kirkpatrick, S.1
  • 42
    • 0039766546 scopus 로고
    • Effective thermal conductivity of a low-density polyethylene and ionic salts composite
    • Kutcherov V., Chernoutsan A. Effective thermal conductivity of a low-density polyethylene and ionic salts composite. J. Appl. Phys. 1993, 73:2259-2263.
    • (1993) J. Appl. Phys. , vol.73 , pp. 2259-2263
    • Kutcherov, V.1    Chernoutsan, A.2
  • 43
    • 77956737999 scopus 로고    scopus 로고
    • The ab initio cluster method and the dynamics of defects in semiconductors
    • Jones R. The ab initio cluster method and the dynamics of defects in semiconductors. Semicond. Semimet. 1998, 51:287-349.
    • (1998) Semicond. Semimet. , vol.51 , pp. 287-349
    • Jones, R.1
  • 44
    • 77954694205 scopus 로고    scopus 로고
    • Highly efficient method for Kohn-Sham density functional calculations of 500-10000 atom systems
    • Rayson M.J. Highly efficient method for Kohn-Sham density functional calculations of 500-10000 atom systems. Phys. Rev. B: Condens. Matter Mater. Phys. 2009, 80.
    • (2009) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.80
    • Rayson, M.J.1
  • 45
    • 37249005471 scopus 로고    scopus 로고
    • Rapid iterative method for electronic-structure eigenproblems using localised basis functions
    • Rayson M.J., Briddon P.R. Rapid iterative method for electronic-structure eigenproblems using localised basis functions. Comput. Phys. Commun. 2008, 178:128-134.
    • (2008) Comput. Phys. Commun. , vol.178 , pp. 128-134
    • Rayson, M.J.1    Briddon, P.R.2
  • 46
    • 0000083717 scopus 로고    scopus 로고
    • Relativistic separable dual-space Gaussian pseudopotentials from H to Rn
    • Hartwigsen C. Relativistic separable dual-space Gaussian pseudopotentials from H to Rn. Phys. Rev. B: Condens. Matter Mater. Phys. 1998, 58:3641-3662.
    • (1998) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.58 , pp. 3641-3662
    • Hartwigsen, C.1
  • 47
    • 1242329035 scopus 로고    scopus 로고
    • Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
    • Henkelman G. Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points. J. Chem. Phys. 2000, 113:9978-9985.
    • (2000) J. Chem. Phys. , vol.113 , pp. 9978-9985
    • Henkelman, G.1
  • 48
    • 3442902425 scopus 로고
    • 2 dissociative adsorption: evaluation of free energy barriers in multidimensional quantum systems
    • 2 dissociative adsorption: evaluation of free energy barriers in multidimensional quantum systems. Phys. Rev. Lett. 1994, 72:1124-1127.
    • (1994) Phys. Rev. Lett. , vol.72 , pp. 1124-1127
    • Mills, G.1
  • 50
    • 20144379013 scopus 로고    scopus 로고
    • Single gas permeance ratios in MFI membranes: effects of material properties and experimental conditions
    • Jareman F., Hedlund J. Single gas permeance ratios in MFI membranes: effects of material properties and experimental conditions. Microporous Mesoporous Mater. 2005, 82:201-207.
    • (2005) Microporous Mesoporous Mater. , vol.82 , pp. 201-207
    • Jareman, F.1    Hedlund, J.2
  • 51
    • 2342506362 scopus 로고    scopus 로고
    • Modelling of single gas permeation in real MFI membranes
    • Jareman F., Hedlund J., Creaser D., Sterte J. Modelling of single gas permeation in real MFI membranes. J. Membr. Sci. 2004, 236:81-89.
    • (2004) J. Membr. Sci. , vol.236 , pp. 81-89
    • Jareman, F.1    Hedlund, J.2    Creaser, D.3    Sterte, J.4
  • 52
    • 81255176702 scopus 로고    scopus 로고
    • Zeolite membranes: microstructure characterization and permeation mechanisms
    • Yu M., Noble R.D., Falconer J.L. Zeolite membranes: microstructure characterization and permeation mechanisms. Acc. Chem. Res. 2011, 44:1196-1206.
    • (2011) Acc. Chem. Res. , vol.44 , pp. 1196-1206
    • Yu, M.1    Noble, R.D.2    Falconer, J.L.3
  • 53
    • 0037082390 scopus 로고    scopus 로고
    • Separating organics from water by pervaporation with isomorphously-substituted MFI zeolite membranes
    • Tuan V., Li S., Falconer J., Noble R. Separating organics from water by pervaporation with isomorphously-substituted MFI zeolite membranes. J. Membr. Sci. 2002, 196:111-123.
    • (2002) J. Membr. Sci. , vol.196 , pp. 111-123
    • Tuan, V.1    Li, S.2    Falconer, J.3    Noble, R.4
  • 54
    • 34047264675 scopus 로고    scopus 로고
    • Orientation of alkyl-substituted aromatic molecules during sorption in the pores of H/ZSM-5 zeolites
    • Mukti R.R., Jentys A., Lercher J.A. Orientation of alkyl-substituted aromatic molecules during sorption in the pores of H/ZSM-5 zeolites. J. Phys. Chem. C 2007, 111:3973-3980.
    • (2007) J. Phys. Chem. C , vol.111 , pp. 3973-3980
    • Mukti, R.R.1    Jentys, A.2    Lercher, J.A.3
  • 55
    • 0001396208 scopus 로고
    • Investigation of the dynamics of benzene in silicalite using Transition-State Theory
    • Snurr R.Q., Bell A.T., Theodorou D.N. Investigation of the dynamics of benzene in silicalite using Transition-State Theory. J. Phys. Chem. 1994, 98:11948-11961.
    • (1994) J. Phys. Chem. , vol.98 , pp. 11948-11961
    • Snurr, R.Q.1    Bell, A.T.2    Theodorou, D.N.3
  • 56
    • 4143049027 scopus 로고
    • Adsorption sites and packing of benzene in silicalite
    • Vigné-Maeder F., Jobic H. Adsorption sites and packing of benzene in silicalite. Chem. Phys. Lett. 1990, 169:31-35.
    • (1990) Chem. Phys. Lett. , vol.169 , pp. 31-35
    • Vigné-Maeder, F.1    Jobic, H.2
  • 57
    • 0942289869 scopus 로고    scopus 로고
    • In situ determination of the adsorption characteristics of a zeolite membrane
    • Clark T.E., Deckman H.W., Cox D.A., Chance R.R. In situ determination of the adsorption characteristics of a zeolite membrane. J. Membr. Sci. 2004, 230:91-98.
    • (2004) J. Membr. Sci. , vol.230 , pp. 91-98
    • Clark, T.E.1    Deckman, H.W.2    Cox, D.A.3    Chance, R.R.4


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.