Molecular simulation of permeation through alkyl-functionalized mesoporous ceramic membranes

Journal of Membrane Science

Volumn 314, Issue 1-2, 2008, Pages 173-182

  Aydogmus, Turkan ^a   Ford, David M ^b  

^a Texas AandM University   (United States)

^b University of Massachusetts   (United States)

Author keywords

Ceramic membranes; Gas separations; Microporous and porous membranes; Molecular simulation; Nanocomposite membranes

Indexed keywords

CERAMIC MEMBRANES; COMPUTER SIMULATION; MECHANICAL PERMEABILITY; SOLUBILITY;

GAS SEPARATIONS; MOLECULAR SIMULATION; NANOCOMPOSITE MEMBRANES; POROUS MEMBRANES;

MOLECULAR STRUCTURE;

ALKYL GROUP; NANOCOMPOSITE; NITROGEN; PROPANE;

CERAMIC MEMBRANES; COMPUTER SIMULATION; MECHANICAL PERMEABILITY; MOLECULAR STRUCTURE; SOLUBILITY;

ARTICLE; CERAMICS; GAS PERMEABILITY; MOLECULAR DYNAMICS; PRIORITY JOURNAL; QUALITATIVE ANALYSIS; SEPARATION TECHNIQUE; SIMULATION;

EID: 41949099548     PISSN: 03767388     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.memsci.2008.01.047     Document Type: Article

References (47)

1. Kesting R.E., and Fritzsche A.K. Polymeric Gas Separation Membranes (1993), John Wiley & Sons, Inc., New York
2. Koros W.J., and Fleming G.K. Membrane-Based Gas Separation. J. Membr. Sci. 83 (1993) 1-80
3. Stern S.A. Polymers for Gas Separations-the Next Decade. J. Membr. Sci. 94 (1994) 1-65
4. Freeman B., and Pinnau I. Separation of gases using solubility-selective polymers. Trends Polym. Sci. 5 (1997) 167-173
5. Baker R.W., Yoshioka N., Mohr J.M., and Khan A.J. Separation of organic vapors from air. J. Membr. Sci. 31 (1987) 259-271
6. Schultz J., and Peinemann K.V. Membranes for separation of higher hydrocarbons from methane. J. Membr. Sci. 110 (1996) 37-45
7. Rao M.B., and Sircar S. Performance and pore characterization of nanoporous carbon membranes for gas separation. J. Membr. Sci. 110 (1996) 109-118
8. Merkel T.C., Freeman B.D., Spontak R.J., He Z., Pinnau I., Meakin P., and Hill A.J. Ultrapermeable, reverse-selective nanocomposite membranes. Science 296 (2002) 519-522
9. Merkel T.C., Freeman B.D., Spontak R.J., He Z., Pinnau I., Meakin P., and Hill A.J. Sorption, transport, and structural evidence for enhanced free volume in poly(4-methyl-2-pentyne)/fumed silica nanocomposite membranes. Chem. Mater. 15 (2003) 109-123
10. Merkel T.C., He Z.J., Pinnau I., Freeman B.D., Meakin P., and Hill A.J. Sorption and transport in poly(2,2-bis(trifluoromethyl)-4,5-difluoro-1,3-dioxole-co-tetrafluoroethylene) containing nanoscale fumed silica. Macromolecules 36 (2003) 8406-8414
11. Merkel T.C., He Z.J., Pinnau I., Freeman B.D., Meakin P., and Hill A.J. Effect of nanoparticles on gas sorption and transport in poly(1-trimethylsilyl-1-propyne). Macromolecules 36 (2003) 6844-6855
12. Leger C., Lira H.D., and Paterson R. Preparation and properties of surface modified ceramic membranes. 3. Gas permeation of 5 nm alumina membranes modified by trichloro-octadecylsilane. J. Membr. Sci. 120 (1996) 187-195
13. Leger C., Lira H.D., and Paterson R. Preparation and properties of surface modified ceramic membranes. 2. Gas and liquid permeabilities of 5 nm alumina membranes modified by a monolayer of bound poly dimethyl siloxane (PDMS) silicone oil. J. Membr. Sci. 120 (1996) 135-146
14. Randon J., Blanc P., and Paterson R. Modification of ceramic membrane surfaces using phosphoric-acid and alkyl phosphonic-acids and its effects on ultrafiltration of Bsa protein. J. Membr. Sci. 98 (1995) 119-129
15. Randon J., and Paterson R. Preliminary studies on the potential for gas separation by mesoporous ceramic oxide membranes surface modified by alkyl phosphonic acids. J. Membr. Sci. 134 (1997) 219-223
16. McCarley K.C., and Way J.D. Development of a model surface flow membrane by modification of porous gamma-alumina with octadecyltrichlorosilane. Sep. Purif. Technol. 25 (2001) 195-210
17. Miller J.R., and Koros W.J. The formation of chemically modified gamma-alumina microporous membranes. Sep. Sci. Technol. 25 (1990) 1257-1280
18. Alami-Younssi S., Kiefer C., Larbot A., Persin M., and Sarrazin J. Grafting gamma alumina microporous membranes by organosilanes: characterisation by pervaporation. J. Membr. Sci. 143 (1998) 27-36
19. 2 multilayer membranes for applications in non-polar organic solvents. J. Membr. Sci. 224 (2003) 3-10
20. Younssi S.A., Iraqi A., Rafiq M., Persin M., and Larbot A.J. Sarrazin, gamma alumina membranes grafting by organosilanes and its application to the separation of solvent mixtures by pervaporation. Sep. Purif. Technol. 32 (2003) 175-179
21. Dafinov A., Garcia-Valls R., and Font J. Modification of ceramic membranes by alcohol adsorption. J. Membr. Sci. 196 (2002) 69-77
22. Javaid A., Hughey M.P., Varutbangkul V., and Ford D.M. Solubility-based gas separation with oligomer-modified inorganic membranes. J. Membr. Sci. 187 (2001) 141-150
23. Javaid A., and Ford D.M. Solubility-based gas separation with oligomer-modified inorganic membranes. Part II. Mixed gas permeation of 5 nm alumina membranes modified with octadecyltrichlorosilane. J. Membr. Sci. 215 (2003) 157-168
24. Javaid A., Krapchetov D.A., and Ford D.M. Solubility-based gas separation with oligomer-modified inorganic membranes. Part III. Effects of synthesis conditions. J. Membr. Sci. 246 (2005) 181-191
25. Rallabandi P.S., and Ford D.M. Permeation of small molecules through polymers confined in mesoporous media. J. Membr. Sci. 171 (2000) 239-252
26. Klatte S.J., and Beck T.L. Molecular-dynamics of tethered alkanes-temperature-dependent behavior in a high-density chromatographic system. J. Phys. Chem. U.S. 97 (1993) 5727-5734
27. Klatte S.J., and Beck T.L. Microscopic simulation of solute transfer in reversed phase liquid chromatography. J. Phys. Chem. U.S. 100 (1996) 5931-5934
28. Wheeler J.F., Beck T.L., Klatte S.J., Cole L.A., and Dorsey J.G. Phase-transitions of reversed-phase stationary phases-cause and effects in the mechanism of retention. J. Chromatogr. A 656 (1993) 317-333
29. Slusher J.T., and Mountain R.D. A molecular dynamics study of a reversed-phase liquid chromatography model. J. Phys. Chem. B 103 (1999) 1354-1362
30. Stevens M.J. Thoughts on the structure of alkylsilane monolayers. Langmuir 15 (1999) 2773-2778
31. Shevade A.V., Zhou J., Zin M.T., and Jiang S.Y. Phase behavior of mixed self-assembled monolayers of alkanethiols on Au(1 1 1): A configurational-bias Monte Carlo simulation study. Langmuir 17 (2001) 7566-7572
32. Muller E.A., Vega L.F., Gubbins K.E., and Rull L.F. Adsorption-isotherms of associating chain molecules from Monte-Carlo Simulations. Mol. Phys. 85 (1995) 9-21
33. Gallaher G.R., and Liu P.K.T. Characterization of ceramic membranes. 1. Thermal and hydrothermal stabilities of commercial 40 Å membranes. J. Membr. Sci. 92 (1994) 29-44
34. Dorsey J.G., and Dill K.A. The molecular mechanism of retention in reversed-phase liquid-chromatography. Chem. Rev. 89 (1989) 331-346
35. Boyd R.H., and Pant P.V.K. Molecular packing and diffusion in polyisobutylene. Macromolecules 24 (1991) 6325-6331
36. Pant P.V.K., and Boyd R.H. Molecular-dynamics simulation of diffusion of small penetrants in polymers. Macromolecules 26 (1993) 679-686
37. Allen M.P., and Tildesley D.J. Computer Simulation of Liquids (1987), Oxford: Clarendon Press
38. Svehla R.A. Estimated Viscosities and thermal Conductivities of Gases at High Temperatures (1962), NASA Center for AeroSpace Information (CASI)
39. vanderVegt N.F.A., Briels W.J., Wessling M., and Strathmann H. Free energy calculations of small molecules in dense amorphous polymers. Effect of the initial guess configuration in molecular dynamics studies. J. Chem. Phys. 105 (1996) 8849-8857
40. Steele W.A. Physical interaction of gases with crystalline solids. 1. Gas-solid energies and properties of isolated adsorbed atoms. Surf. Sci. 36 (1973) 317-352
41. Flory P.J. Foundations of rotational isomeric state theory and general methods for generating configurational averages. Macromolecules 7 (1974) 381-392
42. Theodorou D.N., and Suter U.W. Detailed molecular-structure of a vinyl polymer glass. Macromolecules 18 (1985) 1467-1478
43. Plimpton S. Fast parallel algorithms for short-range molecular-dynamics. J. Comput. Phys. 117 (1995) 1-19
44. LAMMPS WWW site. Available from: www.cs.sandia.gov/-sjplimp/lammps.html.
45. Frenkel D., and Smith B. Understanding Molecular Simulation (1996), San Diego: Academic press
46. Travis K.P., and Gubbins K.E. Transport diffusion of oxygen-nitrogen mixtures in graphite pores: A nonequilibrium molecular dynamics (NEMD) study. Langmuir 15 (1999) 6050-6059
47. Widom B. Some topics in the theory of fluids. J. Chem. Phys. 39 (1963) 2808-2812