Analyzing adsorption and diffusion behaviors of ethanol/water through silicalite membranes by molecular simulation

Journal of Membrane Science

Volumn 291, Issue 1-2, 2007, Pages 1-9

  Yang, Jin Zhi ^a   Liu, Qing Lin ^a   Wang, Hai Tao ^a  

^a XIAMEN UNIVERSITY   (China)

Author keywords

Adsorption; Diffusion; Molecular simulation; Permeation

Indexed keywords

ADSORPTION; ADSORPTION ISOTHERMS; COMPUTER SIMULATION; DIFFUSION; MECHANICAL PERMEABILITY; MONTE CARLO METHODS;

MOLECULAR SIMULATION; SILICALITE MEMBRANES; WATER DIFFUSION;

BINARY MIXTURES;

ALCOHOL; SILICON DERIVATIVE; WATER; ZEOLITE;

ADSORPTION; ADSORPTION ISOTHERMS; BINARY MIXTURES; COMPUTER SIMULATION; DIFFUSION; MECHANICAL PERMEABILITY; MONTE CARLO METHODS;

ADSORPTION; ADSORPTION KINETICS; ALGORITHM; ARTICLE; CONCENTRATION (PARAMETERS); CONTROLLED STUDY; CRYSTAL STRUCTURE; DIFFUSION; DIFFUSION COEFFICIENT; MEMBRANE MODEL; MEMBRANE TRANSPORT; MOLECULAR DYNAMICS; PRIORITY JOURNAL; SEPARATION TECHNIQUE; SILICALITE MEMBRANE; SIMULATION; WATER PERMEABILITY;

EID: 33847285473     PISSN: 03767388     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.memsci.2006.12.025     Document Type: Article

References (45)

1. Caro J., Noack M., Kölsch P., and Schäfer R. Zeolite membranes-state of their development and perspective. Micropor. Mesopor. Mater. 38 (2000) 3-24
2. Li S.G., Tuan V.A., John L.F., and Noble R.D. Separation of 1,3-propanediol from aqueous solutions using pervaporation through an X-type zeolite membrane. Ind. Eng. Chem. Res. 40 (2001) 1952-1959
3. Marc P.T., Joan L., and Fidel C. Preparation of Zeolite NaA membranes on the inner side of tubular supports by means of a controlled seeding technique. Catal. Today 104 (2005) 281-287
4. Zhang Y., Furukawa S.I., and Nitta T. Computer simulation studies on gas permeantion of propane and propylene across ZSM-5 membrane by a non-equilibrium molecular dynamics technique. Sep. Purif. Technol. 32 (2003) 215-221
5. 6 isomer mixtures and alcohol-water solutions by monolith supported B-ZSM-5 membranes. Desalination 147 (2002) 331-332
6. Li S.G., Tuan V.A., Noble R.D., and Falconer J.L. A Ge-substituted ZSM-5 zeolite membrane for the separation of acetic acid from water. Ind. Eng. Chem. Res. 40 (2001) 6165-6171
7. Tuan V.A., Li S.G., Faloner J.L., and Noble R.D. Separation organics from water by pervaporation with isomorphously-substituted MFI zeolite membranes. J. Membr. Sci. 196 (2002) 111-123
8. Li S.G., Tuan V.A., Noble R.D., and Fallconer J.L. ZSM-11 membranes: characterization and pervaporation performance. AIChE J. 48 (2002) 269-278
9. Shah D., Kissick K., Ghorpade R., Hannah R., and Bhattacharyya D. Pervaporation of alcohol-water and dimethylformamide-water mixtures using hydrophilic zeolite NaA membranes: mechanisms and experimental results. J. Membr. Sci. 179 (2000) 185-205
10. Kita H., Horii K., Ohtoshi Y., Tanaka K., and Okamoto I.K. Synthesis of a zeolite NaA membrane for pervaporation of water-organic liquid-mixtures. J. Mater. Sci. Lett. 14 (1995) 206-208
11. 2O on a hydrophobic silicious zeolite. Petrochem. Technol. 23 (1994) 356-358
12. Chen X., Ping Z.Y., Fu S.K., and Long Y.L. Studies on siliceous zeolite ZSM-5 filled silicone rubber membrane(II). Chem. J. Chin. Univ. 14 (1993) 1190-1194
13. Dong W.Y., Cheng X.W., Cheng Y.F., and Long Y.C. Permeabilities of pure gases and separation selectivities of ethanol/water systems through oriented B-containing MFI-type zeolite membranes. Acta Chim. Sin. 62 (2004) 1573-1577
14. Farhad A.F., and Awang B. Sorptive separation of ethanol-water mixtures with a bi-dispersed hydrophobic molecular sieve, silicalite: measurement and theoretical analysis of column dynamics. Chem. Eng. Process. 35 (1996) 157-168
15. Nomura M., Yamaguchi T., and Nakao S. Ethanol/water transport through silicalite membranes. J. Membr. Sci. 144 (1998) 161-171
16. Takaba H., Koyama A., and Nakao S. Dual ensemble Monte Carlo simulation of pervaporation of an ethanol/water binary mixture in silicalite. J. Phys. Chem. B 104 (2000) 6353-6359
17. Krishna R., and van den Broeke L.J.P. The Maxwell-Stefan desorption of mass transport across zeolite membranes. Chem. Eng. J. 57 (1995) 155-162
18. Kapteijn F., Bakker W.J.W., Zheng G.H., Poppe J., and Jacob A.M. Permeation and separation of light hydrocarbons through a silicalite-1 membrane. Application of the generalized Maxwell-Stefan equations. Chem. Eng. J. 57 (1995) 145-153
19. Bakker W.J.W., Broke L.J.P., Kapteijn F., and Moulijin J.A. Temperature dependence of one-component permeation through a silicalite-1 membrane. AIChE. J 43 (1997) 2203-2214
20. Nishiyama N., Ueyama K., and Matsukata M. Gas permeation through zeolite-alumina composite membranes. AIChE J. 43 (1997) 2724-2730
21. Nagumo R., Takaba H., Suzuki S., and Nakao S. Estimation of inorganic gas permeability through an MFI-type silicalite membrane by a molecular simulation technique combined with permeation theory. Micropor. Mesopor. Mater. 48 (2001) 247-254
22. Van Koningsveld H. High-temperature (350K) orthorhombic framework structure of zeolite H-ZSM-5. Acta Cryst. B 46 (1990) 731-735
23. Olson D.H., Kodotallo G.T., and Lawton S.L. Crystal structure and structure-related properties of ZSM-5. J. Phys. Chem. 85 (1981) 2238-2243
24. van Leeuwen M.E. Derivation of Stockmayer potential parameters for polar fluids. Fluid Phase Equlibr. 99 (1994) 1-18
25. Connolly M.L. Computation of molecular volume. J. Am. Chem. Soc. 107 (1985) 1118-1124
26. Fleys M., and Thompson R.W. Monte Carlo simulations of water adsorption isotherms in silicalite and dealuminated zeolite Y. J. Chem. Theory Comput. 1 (2005) 453-458
27. Atlas of Zeolite Framework Types, http://topaz.ethz.ch/IZA-SC/StdAtlas.htm
28. Hou T.J., Zhu L.L., and Xu X.J. Adsorption and diffusion of benzene in ITQ-1 type zeolite: grand canonical Monte Carlo and molecular dynamics simulation study. J. Phys. Chem. B 104 (2000) 9356-9364
29. Véronique L., Anne B., Bernard T., and Alain H.F. Molecular simulation of p-xylene and m-xylene adsorption in Y zeolite. Single components and binary mixture study. Langmuir 15 (1999) 8678-8685
30. Louis A.C., Amit G., Randall Q.S., and Siting. Segregation effects of simple molecules in zeolites MFI, MOR, and BOG. J. Phys. Chem. B 102 (1998) 6720-6731
31. Sun H. COMPASS: an ab initio force-field optimized for condensed-phase applications-overview with details on alkane and benzene compounds. J. Phys. Chem. B 102 (1998) 7338-7364
32. Lee C.-C., and Gorte R.J. Calorimetric study of alcohol and nitrile adsorption complexes in H-ZSM-5. J. Phys. Chem. B 101 (1997) 3811-3817
33. Nayak V.S., and Moffat J.B. Sorption and diffusion of alcohols in heteropoly oxometalates and ZSM-5 zeolite. J. Phys. Chem. 92 (1988) 7097-7102
34. Frenkel D., and Smit B. Understanding Molecular Simulation: From Algorithm to Applications (2002), Academic Press, San Diego, USA
35. Martyna G.J., Tuckerman M.E., Tobias D.J., and Klein M.L. Explicit reversible integrators for extended systems dynamics. Mol. Phys. 87 (1996) 1117-1157
36. El Amrami S., and Kolb M. Molecular dynamics simulations in zeolites: from deterministic to random motion. J. Chem. Phys. 98 (1993) 1509-1513
37. Bussai C., Vasenkov S., Liu H., Bohlmann W., Fritzsche S., Hannongbua S., Haberlandt R., and Karger J. On the diffusion of water in silicalite-1: MD simulations using ab initio fitted potential and PFG NMR measurements. Appl. Catal. A 232 (2002) 59-66
38. Caro J., Bulow M., Richter-Mendau J., Karger J., Hunger M., Freude D., and Rees L.V.C. Nuclear magnetic resonance self-diffusion studies of methanol-water mixtures in pentasil-type zeolite. J. Chem. Soc., Faraday Trans. 83 (1987) 1843-1849
39. Farhadpour F.A., and Bono A. Sorption Separation of ethanol-water mixtures with a bi-dispersed hydrophobic molecular sieve, silicalite: determination of the controlling mass transfer mechanism. Chem. Eng. Process. 35 (1996) 141-155
40. Tsunneji S., Hiroshi Y., Yoshimichi K., Fujio M., and Kenji H. Separation of ethanol/water mixture by silicalite membrane on pervaporation. J. Membr. Sci. 95 (1994) 221-228
41. Steffen J., Nils-Karsten B., Siegfried F., Reinhold H., and Jörg K. Diffusion of a mixture of methane and xenon in silicalite: a molecular dynamics study and pulsed field gradient nuclear magnetic resonance experiments. J. Phys. Chem. B 102 (1998) 6375-6381
42. Krishna R., and Paschek D. Self-diffusivities in multicomponent mixtures in zeolites. Phys. Chem. Chem. Phys. 4 (2002) 1891-1898
43. Randall Q.S. Molecular simulations and NMR measurement of binary diffusion in zeolite. J. Phys. Chem. B 101 (1997) 6469-6473
44. Paschek D., and Krishna R. Diffusion of binary mixture in zeolites: kinetic Monte Carlo versus molecular dynamics simulations. Langmuir 17 (2001) 247-254
45. 2 through silicalite via molecular simulations. J. Phys. Chem. B 105 (2001) 777-788