Molecular simulations of hydrogen and methane permeation through pore mouth modified zeolite membranes

Molecular Simulation

Volumn 35, Issue 1-2, 2009, Pages 70-78

  Eun Jee, Sang ^a   McGaughey, Alan J H ^b   Sholl, David S ^a  

^a Georgia Institute of Technology   (United States)

^b CARNEGIE MELLON UNIVERSITY   (United States)

Author keywords

Membranes; Molecular dynamics; Zeolites

Indexed keywords

DYNAMICS; GAS MIXTURES; HYDROGEN; METHANE; MOLECULAR DYNAMICS; SEPARATION; SILICATE MINERALS; SURFACES; ZEOLITES;

ATOMIC-SCALE SIMULATIONS; CH4 FLUXES; CHEMICAL VAPOUR DEPOSITIONS; CHEMICALLY MODIFIED; HYDROGEN FLUXES; HYDROGEN SELECTIVITIES; MODIFIED ZEOLITES; MOLECULAR SIMULATIONS; RESULTING MATERIALS; ROBUST MATERIALS; SELECTIVE SEPARATIONS; SILICALITE; SILICALITE CRYSTALS; SURFACE MODIFICATIONS; SURFACE-MODIFYING; ZEOLITE MEMBRANES;

GAS PERMEABLE MEMBRANES;

EID: 61549119735     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927020802162900     Document Type: Article

References (50)

1. lh edition, EG&G Technical Services, Inc. 2004.
2. N.W. Ockwig and T.M. Nenoff, Membranes for hydrogen separation, Chem. Rev. 107 (2007), pp. 4078-4110
3. P. Kamakoti, B.D. Morreale, M.V. Ciocco, B.H. Howard, R.P. Killmeyer, A. Cugini, and D.S. Sholl, Prediction of hydrogen flux through sulfur-tolerant binary alloy membranes, Science 307 (2005), pp. 569-573.
4. D.H. Olson, G.T. Kokotailo, S.L. Lawton, and W.M. Meier, Crystal-structure and structure-related properties of ZSM-5, J. Phys. Chem. 85 (1981). pp. 2238-2243.
5. M. Yu, TJ. Amundsen, M. Hong, and J.L. Falconer, Flexible nanostructure of MFIzeolite membranes, J. Membr. Sci. 298 (2007), pp. 182-189.
6. J. Motuzas, A. Julbe, and R.D. Noble, Rapid synthesis of oriented silίcalite-I membranes by microwave-assisted hydrothermal treatment, Microporous Mesoporous Mater. 92 (2006), pp. 259-269.
7. A. Julbe, J. Motuzas, M. Arruebo, R.D. Noble, and J. Beresnevicius, Synthesis and properties of MFI zeolite membranes prepared by microwave assisted secondary growth, from microwave derived seeds. Stud. Surf. Sci. Catal. 158 (2005), pp. 129-136.
8. J. Motuzas, A. Julbe, R.D. Noble, C. Guizard, Z.J. Beresnevicius, and D. Cot, Rapid synthesis of silicalite-1 seeds by microwave assisted hydrothermal treatment, Microporous Mesoporous Mater. 80 (2005), pp. 73-83.
9. R. Lai and G.R. Gavalas, ZSM-5 membrane synthesis with organic-free mixtures, Microporous MesopoΓous Mater. 38 (2000), pp. 239-245.
10. M.C. Lovallo and M. Tsapatsis, Preferentially oriented submicron silicalite membranes, AIChE. J, 42 (1996), pp. 3020-3029.
11. W. Dong and Y. Long, Preparation and characterization of preferentially oriented continuous MFl-type zeolite membranes from porous glass, Microporous Mesoporous Mater. 76 (2004), pp. 9-15.
12. K. Aoki, K. Kusakabe, and S. Morooka, Gas permeation properties of A-type zeolite membrane formed on porous substrate by hydrothermal synthesis, J. Membr. Sci. 141 (1998), pp. 197-205.
13. G.Q. Guan, T. Tanaka, K. Kusakabe, K.I. Sotowa, and S. Morooka, Characterization of A¡PO(4)-type molecular sieving membranes formed on a porous alpha-alumina tube, J. Membr. Sci. 214 (2003), pp. 191-198.
14. J.C. Poshusta, V.A. Tuan, E.A. Pape, R.D. Noble, and J.L. Falconer, Synthesis and permeation properties of SAPO-34 tubular membranes, Ind. Eng. Chem. Res. 37 (1998), pp. 3924-3929.
15. 2 separation by catalytic cracking of methyl-diethoxysilane, Ind. Eng. Chem. Res. 44 (2005), pp. 4035-4041.
16. 2 separating zeolite membrane, Microporous Mesoporous Mater. 48 (2001), pp. 239-245.
17. S. Gopalakrishnan, Y. Yoshino, M. Nomura, B.N. Nair, and S. Nakao, A hybrid processing method for high performance hydrogen-selective silica membranes, J. Membr. Sci. 297 (2007), pp. 5-9.
18. 6 in silicalite from atomistic simulations, J. Phys. Chem. B. 106 (2002), pp. 5058-5067.
19. D.S. Sholl, Predicting single-component permeance through macroscopic zeolite membranes from atomistic simulations, Ind. Eng. Chem. Res. 39 (2000), pp. 3737-3746.
20. T.C. Bowen, J.L. Falconer, R.D. Noble, A.I. Skoulidas, and D.S. Sholl, A comparison of atomistic simulations and experimental measurements of light gas permeation through zeolite membranes, Ind. Eng. Chem. Res. 41 (2002), pp. 1641-1650.
21. D.A. Newsome and D.S. Sholl, Predictive assessment of surface resistances in zeolite membranes using atomica¡Iy detailed models, J. Phys. Chem. B 109 (2005), pp. 7237-7244.
22. á through silicalite membranes, Microporous Mesoporous Mater. 107 (2008), pp. 286-295.
23. A.I. Skoulidas and D.S. Sholl, Direct tests of the darken approximation for molecular diffusion in zeolites using equilibrium molecular dynamics, J. Phys. Chem. B 105 (2001), pp. 3151-3154.
24. A.I. Skoulidas and D.S. Sholl, Molecular dynamics simulations of self-diffusìvities, corrected dìffusivìties, and transport dìffusivìties of light gases in four silica zeolites to assess influences of pore shape and connectivity, J. Phys. Chem. A 107 (2003), pp. 10132-10141.
25. D.S. Sholl, Understanding macroscopic diffusion of adsorbed molecules in crystalline nanoporous materials via atomistic simulations. Ace. Chem. Res. 39 (2006), pp. 403-411.
26. A.B. Mukhopadhyay, C. Oligschleger, and M. Dolg, Molecular dynamics investigation of structural properties of a zeolite ZSM-5 based amorphous material, Phys. Rev. B 67 (2003), p. 014106.
27. A.B. Mukhopadhyay, C. Oligschleger, and M. Dolg, Molecular dynamics investigation of relaxations in zeolite ZSM-5 based amorphous material, J. Phys. Chem. B 108 (2004), pp. 16085-16092.
28. D.A. Newsome and D.S. Sholl, Molecular dynamics simulations of mass transfer resistance in grain boundaries of twinned zeolite membranes, J. Phys. Chem. B 110 (2006), pp. 22681-22689.
29. B.W.H. van Beest, GJ Kramer, and RA van Santen, Force-fields for silicas and alumninophospliates based on ab ίnitio calculations, Phys. Rev. Lett. 64 (1990), pp. 1955-1958.
30. G.J. Kramer, N.P. Farragher, B.W.H. van Beest, and R.A. van Santen, Interatomic force-fields for silicas, aluminophosphates, and zeolites-derivation based on ab initio calculations, Phys. Rev. B 43 (1991), pp. 5068-5080.
31. A.J.H. McGaughey and M. Kaviany, Thermal conductivity decomposition and analysis using molecular dynamics simulations-Part II Complex silica structures, Int. J. Heat Mass Transfer 47 (2004), pp. 1799-1816.
32. Y. Guissani and B. Guillot, A numerical investigation of the liquid-vapor coexistence curve of silica, J. Chem. Phys. 104 (1996), pp. 7633-7644.
33. D. Wolf, P. Keblinski, S.R. Phillpot, and J. Eggebrecht, Exact method for the simulation of coulombìc systems by spherically truncated, paίrwise r(-l) summation, J. Chem. Phys. 110 (1999), pp. 8254-8282.
34. EJ. Maginn, A.T. Bell, and D.N. Theodorou, Transport diffusìvity of methane in silicalite from equilibrium and nonequilibrium simulations, J. Phys. Chem. 97 (1993), pp. 4173-4181.
35. H. Mori, Transport collective motion and brownian motion. Prog. Theor. Phys. 33 (1965), pp. 423-428.
36. M.G. Ahunbay, R.J. Elliott, and O. Talu, Effect of surface resistances on the diffusion of binary mixtures in the silicalite single crystal membrane, ï. Phys. Chem. B. 109 (2005), pp. 923-929.
37. D.A. Newsome and D.S. Sholl, Influences of interfacìal resistances on gas transport through carbon nanotube membranes, Nano Lett. 6 (2006), pp. 2150-2153.
38. 2 binary mixtures in carbon nanotubes, J. Am. Chem. Soc. 126 (2004), pp. 7778-7779.
39. A.I. Skoulidas, D.M. Ackerman, J.K. Johnson, and D.S. Sholl, Rapid transport of gases in carbon nanotubes, Phys. Rev. Lett. 89 (2002), p. 185901.
40. J.K. Holt, H.G. Park, Y.M. Wang, M. Stadermann, A.B. Artyukhin, C.P. Grigoropoulos, A. Noy, and O. Bakajin, Fast mass transport through sub-2-nanometer carbon nanotubes. Science 312 (2006), pp. 1034-1037.
41. D. Dubbeldam, S. Calero, T.J.H. Vlugt, R. Krishna, T.L.M. Massen, and B. Smit, Force field parametrization through fitting on inflection points in isotherms, Phys. Rev. Lett. 93 (2004), p. 088302.
42. 4 mixtures in silicalite: simulation, experiment, and theory, Langmuir 13 (1997), pp. 6795-6804.
43. J.W. Han, J.N. James, and D.S. Sholl, First principles calculations of methylamine and methanol adsorption on hydroxylated quartz (0001), Surf. Sci. 602 (2008), pp. 2478-2485. '
44. T.P.M. Goumans, A. Wander, W.A. Brown, and C.R.A. Catlow, Structure and stability of the (001) alpha-quartz surface PCCP, 9 (2007), pp. 2146-2152.
45. D. Frenkel and B. Smit, Understanding Molecular Simulation: From Algorithms to Applications, Academic Press, London, 2002.
46. Z. Wang, J. Hedlund, and J. Sterte, Synthesis of thin silicalite-1 films on steel supports using a seeding method, Microporous Mesoporous Mater. 52 (2002), pp. 191-197.
47. J. Hedlund, J. Sterte, M. Anthonis, A.J. Bons, B. Carstensen, N. Corcoran, D. Cox, H. Deckman, W. De Gijst, P.P. de Moor, F. Lai. J. McHenry, W. Mortier, and J. Reinoso, High-flux MFI membranes, Microporous Mesoporous Mater. 52 (2002), pp. 179-189.
48. S. Keskin and D.S. Sholl, Screening metal-organic framework materials for membrane-based methane/carbon dioxide separations, J. Phys. Chem. C. 111 (2007), p. 14055.
49. 4 permeation through MFI zeolite membranes, J. Membr. Sci. 160 (1999), pp. 115-125.
50. T.C. Bowen, R.D. Noble, and J. L. Falconer, Fmidamentals and applications ofpervaporatìon through zeolite membranes, J. Membr. Sci. 245 (2004), pp. 1-33.