Microstructure dependent diffusion of water-ethanol in swollen poly(vinyl alcohol): A molecular dynamics simulation study

Chemical Engineering Science

Volumn 64, Issue 2, 2009, Pages 334-340

  Zhang, Qiu Gen ^a   Liu, Qing Lin ^a   Chen, Yu ^a   Wu, Jian Yang ^a   Zhu, Ai Mei ^a  

^a XIAMEN UNIVERSITY   (China)

Author keywords

Diffusion; Molecular simulation; Pervaporation; Poly(vinyl alcohol); Swelling properties

Indexed keywords

DIFFUSION; DYNAMICS; ETHANOL; EVAPORATION; FREE VOLUME; HYDROGEN; HYDROGEN BONDS; MICROSTRUCTURE; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; PERVAPORATION; QUANTUM CHEMISTRY;

DEGREE OF CRYSTALLINITY; DEGREE OF SWELLINGS; DIFFUSION COEFFICIENTS; DIFFUSION OF WATERS; ETHANOL MOLECULES; ETHANOL SOLUTIONS; HYDROGEN BONDINGS; HYDROPHILIC REGIONS; HYDROXYL GROUPS; INTRINSIC RELATIONS; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR SIMULATION; POLY(VINYL ALCOHOL); SWELLING PROPERTIES; WATER CLUSTERS;

ORGANIC POLYMERS;

EID: 57749182191     PISSN: 00092509     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ces.2008.10.028     Document Type: Article

References (36)

1. Alghezawi N., Sanli{dotless} O., Aras L., and Asman G. Separation of acetic acid-water mixtures through acrylonitrile grafted poly(vinyl alcohol) membranes by pervaporation. Chemical Engineering and Processing 44 (2005) 51-58
2. Baker R.W. Membrane Technology and Applications (2004), Wiley, Chichester
3. Berendsen H.J.C., Postma J.P.M., van Gunsteren W.F., DiNola A., and Haak J.R. Molecular dynamics with coupling to an external bath. Journal of Chemical Physics 81 (1984) 3684-3690
4. DeMerlis C.C., and Schoneker D.R. Review of the oral toxicity of polyvinyl alcohol (PVA). Food and Chemical Toxicology 41 (2003) 319-326
5. Devi D.A., Smitha B., Sridhar S., and Aminabhavi T.M. Pervaporation separation of isopropanol/water mixtures through crosslinked chitosan membranes. Journal of Membrane Science 262 (2005) 91-99
6. Entrialgo-Castaño M., Lendlein A., and Hofmann D. Molecular modeling investigations of dry and two water-swollen states of biodegradable polymers. Advanced Engineering Materials 8 (2006) 434-439
7. Feng X., and Huang R.Y.M. Liquid separation by membrane pervaporation: a review. Industrial & Engineering Chemistry Research 36 (1997) 1048-1066
8. Grazianoa G.J. Comment on "Hydrophobic effects on partial molar volume" [J. Chem. Phys. 122, 094509 (2005)]. Chemical Physics 123 (2005) 167103
9. Karlsson G.E., Gedde U.W., and Hedenqvist M.S. Molecular dynamics simulation of oxygen diffusion in dry and water-containing poly(vinyl alcohol). Polymer 45 (2004) 3893-3900
10. Kucukpinar E., and Doruker P. Effect of absorbed water on oxygen transport in EVOH matrices: a molecular dynamics study. Polymer 45 (2004) 3555-3564
11. Liu Y.L., Hsu C.Y., Su Y.H., and Lai J.Y. Chitosan-silica complex membranes from sulfonic acid functionalized silica nanoparticles for pervaporation dehydration of ethanol-water solutions. Biomacromolecules 6 (2005) 368-373
12. Müller-Plathe F. Local structure and dynamics in solvent-swollen polymers. Macromolecules 29 (1996) 4782-4791
13. Müller-Plathe F. Solvent dynamics in swollen polymers. Chemical Physics Letters 252 (1996) 419-449
14. Müller-Plathe F. Diffusion of water in swollen poly(vinyl alcohol) membranes studied by molecular dynamics simulation. Journal of Membrane Science 141 (1998) 147-154
15. Müller-Plathe F. Microscopic dynamics in water-swollen poly(vinyl alcohol). Journal of Chemical Physics 108 (1998) 8252-8263
16. Müller-Plathe F., and van Gunsteren W.F. Solvation of poly(vinyl alcohol) in water, ethanol and an equimolar water-ethanol mixture: structure and dynamics studied by molecular dynamics simulation. Polymer 38 (1997) 2259-2268
17. Nosé S. A molecular dynamics method for simulations in the canonical ensemble. Molecular Physics 52 (1984) 255-268
18. Pan F., Peng F., Lu L., Wang J., and Jiang Z. Molecular simulation on penetrants diffusion at the interface region of organic-inorganic hybrid membranes. Chemical Engineering Science 63 (2008) 1072-1080
19. Rao P.S., Smitha B., Sridhar S., and Krishnaiah A. Preparation and performance of poly(vinyl alcohol)/polyethyleneimine blend membranes for the dehydration of 1,4-dioxane by pervaporation: comparison with glutaraldehyde cross-linked membranes. Separation and Purification Technology 48 (2006) 244-254
20. Semenova S.I., Ohya H., and Soontarapa K. Hydrophilic membranes for pervaporation: an analytical review. Desalination 110 (1997) 251-286
21. Tamai Y., and Tanaka H. Permeation of small penetrants in hydrogels. Fluid Phase Equilibria 144 (1998) 441-448
22. Tamai Y., and Tanaka H. Dynamic properties of supercooled water in poly(vinyl alcohol) hydrogel. Chemical Physics Letters 285 (1998) 127-132
23. Tamai Y., and Tanaka H. Effects of polymer chains on structure and dynamics of supercooled water in poly(vinyl alcohol). Physical Review E 59 (1999) 5647-5654
24. Tamai Y., Tanaka H., and Nakanishi K. Molecular dynamics study of polymer-water interaction in hydrogels. 1. Hydrogen-bond structure. Macromolecules 29 (1996) 6750-6760
25. Tamai Y., Tanaka H., and Nakanishi K. Molecular dynamics study of polymer-water interaction in hydrogels. 2. Hydrogen-bond dynamics. Macromolecules 29 (1996) 6761-6769
26. Uragami T., Okazaki K., Matsugi H., and Miyata T. Structure and permeation characteristics of an aqueous ethanol solution of organic-inorganic hybrid membranes composed of poly(vinyl alcohol) and tetraethoxysilane. Macromolecules 35 (2002) 9156-9163
27. Urata S., Irisawa J., Takada A., Shinoda W., Tsuzuki S., and Mikami M. Molecular dynamics simulation of swollen membrane of perfluorinated ionomer. Journal of Physical Chemistry B 109 (2005) 4269-4278
28. Urata S., Irisawa J., Takada A., Shinoda W., Tsuzuki S., and Mikami M. Molecular dynamics study of the methanol effect on the membrane morphology of perfluorosulfonic ionomers. Journal of Physical Chemistry B 109 (2005) 17274-17280
29. Vane L.M. A review of pervaporation for product recovery from biomass fermentation processes. Journal of Chemical Technology and Biotechnology 80 (2005) 603-629
30. Vishnyakov A., and Neimark A.V. Molecular dynamics simulation of microstructure and molecular mobilities in swollen nafion membranes. Journal of Physical Chemistry 105 (2001) 9586-9594
31. Will B., and Lichtenthaler R.N. Comparison of the separation of mixtures by vapor permeation and pervaporation using PVA composite membranes. Part I. Binary alcohol-water systems. Journal of Membrane Science 68 (1992) 119-125
32. Xiang T.X., and Anderson B.D. Distribution and effect of water content on molecular mobility in poly(vinylpyrrolidone) glasses: a molecular dynamics simulation. Pharmaceutical Research 22 (2005) 1205-1214
33. Yang J.Z., Liu Q.L., and Wang H.T. Analyzing adsorption and diffusion behaviors of ethanol/water through silicalite membranes by molecular simulation. Journal of Membrane Science 291 (2007) 1-9
34. Zhang Q.G., Liu Q.L., Jiang Z.Y., and Chen Y. Anti-trade-off in dehydration of ethanol by novel PVA/APTEOS hybrid membranes. Journal of Membrane Science 287 (2007) 237-245
35. Zhang Q.G., Liu Q.L., Chen Y., and Chen J.H. Dehydration of isopropanol by novel poly(vinyl alcohol)-silicone hybrid membranes. Industrial & Engineering Chemistry Research 46 (2007) 913-920
36. Zhang Q.G., Liu Q.L., Jiang Z.Y., Ye L.Y., and Zhang X.H. Effects of annealing on the physico-chemical structure and permeation performance of novel hybrid membranes of poly(vinyl alcohol)/γ-aminopropyl-triethoxysilane. Microporous and Mesoporous Materials 110 (2008) 379-391