Effects of hydration level, temperature, side chain and backbone flexibility of the polymer on the proton transfer in short-side-chain perfluorosulfonic acid membranes at low humidity conditions

Journal of Membrane Science

Volumn 369, Issue 1-2, 2011, Pages 339-349

  Ahadian, Samad ^a   Mizuseki, Hiroshi ^a   Kawazoe, Yoshiyuki ^a  

^a TOHOKU UNIVERSITY   (Japan)

Author keywords

Ab initio molecular dynamics (MD) simulation; Analysis of means (ANOM); Analysis of variance (ANOVA); Artificial neural network (ANN); Proton transfer; Short side chain perfluorosulfonic acid (SSC PFSA) membranes

Indexed keywords

AB INITIO MOLECULAR DYNAMICS; AB-INITIO ELECTRONIC STRUCTURE CALCULATIONS; ANALYSIS OF MEANS; ANALYSIS OF MEANS (ANOM); ANALYSIS OF VARIANCE METHOD; ARTIFICIAL NEURAL NETWORK; COMBINED EFFECT; HYDRATION LEVELS; INDEPENDENT PARAMETERS; LOW HUMIDITY CONDITIONS; LOW TEMPERATURES; PERFLUOROSULFONIC ACID; PERFLUOROSULFONIC ACID MEMBRANES; PFSA MEMBRANES; PROTON TRANSFER PROCESS; SHORT SIDE CHAINS; SIDE CHAINS; STATISTICAL ANALYSIS; TRANSFER PHENOMENON; WATER MOLECULE;

COMPUTER SIMULATION; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; HYDRATION; MEMBRANES; MOLECULAR DYNAMICS; MOLECULES; NEURAL NETWORKS; PROTON TRANSFER; REGRESSION ANALYSIS; ANALYSIS OF VARIANCE (ANOVA); CALCULATIONS; CHAINS;

ANALYSIS OF VARIANCE (ANOVA); MEMBRANES;

POLYMER; PROTON; SHORT SIDE CHAIN PERFLUOROSULFONIC ACID; SULFONIC ACID DERIVATIVE; UNCLASSIFIED DRUG; WATER; FLUOROSULFONIC ACID;

ACCURACY; ARTICLE; ARTIFICIAL MEMBRANE; ARTIFICIAL NEURAL NETWORK; BIOMOLECULAR ELECTRONICS; HUMIDITY; HYDRATION; LOW TEMPERATURE; MEMBRANE TRANSPORT; MOLECULAR DYNAMICS; PRIORITY JOURNAL; PROTON TRANSPORT; SIMULATION; STRUCTURE ACTIVITY RELATION; TEMPERATURE; CHEMICAL STRUCTURE; CONDUCTANCE; MEMBRANE; MEMBRANE MODEL; MOLECULE; STATISTICAL ANALYSIS;

EID: 79251645454     PISSN: 03767388     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.memsci.2010.12.011     Document Type: Article

References (59)

1. Deshmukh S.S., Boehm R.F. Review of modeling details related to renewably powered hydrogen systems. Renew. Sust. Energy Rev. 2008, 12:2301-2330.
2. Devanathan R. Recent developments in proton exchange membranes for fuel cells. Energy Environ. Sci. 2008, 1:101-119.
3. W.G. Grot, CF CFCF CF SO F and derivatives and polymers thereof, US Patent, No. 3,718,627 (1968).
4. ® 117 polymer electrolyte membrane. J. Polym. Sci. Part B: Polym. Phys. 2005, 43:786-795.
5. Rozière J., Jones D.J. Non-fluorinated polymer materials for proton exchange membrane fuel cells. Annu. Rev. Mater. Res. 2003, 33:503-555.
6. Steele B.C.H., Heinzel A. Materials for fuel-cell technologies. Nature 2001, 414:345-352.
7. Paddison S.J., Elliott J.A. On the consequences of side chain flexibility and backbone conformation on hydration and proton dissociation in perfluorosulfonic acid membranes. Phys. Chem. Chem. Phys. 2006, 8:2193-2203.
8. Moore R.B., Martin C.R. Morphology and chemical properties of the Dow perfluorosulfonate ionomers. Macromolecules 1989, 22:3594-3599.
9. Gebel G., Moore R.B. Small-angle scattering study of short pendant chain perfluorosulfonated ionomer membranes. Macromolecules 2000, 33:4850-4855.
10. Halim J., Büchi F.N., Haas O., Stamm M., Scherer G.G. Characterization of perfluorosulfonic acid membranes by conductivity measurements and small-angle X-ray scattering. Electrochim. Acta 1994, 39:1303-1307.
11. B.R. Ezzell, W.P. Carl, W.A. Mod, Preparation of vinyl ethers, US Patent, No. 4,358,412 (1982).
12. Arcella V., Ghielmi A., Tommasi G. High performance perfluoropolymer films and membranes. Ann. N.Y. Acad. Sci. 2003, 984:226-244.
13. Bi{dotless}yi{dotless}koĝlu A. Review of proton exchange membrane fuel cell models. Int. J. Hydrogen Energy 2005, 30:1181-1212.
14. Tirnovan R., Giurgea S., Miraoui A., Cirrincione M. Proton exchange membrane fuel cell modelling based on a mixed moving least squares technique. Int. J. Hydrogen Energy 2008, 33:6232-6238.
15. Kreuer K.D., Paddison S.J., Spohr E., Schuster M. Transport in proton conductors for fuel-cell applications: simulations, elementary reactions, and phenomenology. Chem. Rev. 2004, 104:4637-4678.
16. Elliott J.A., Paddison S.J. Modelling of morphology and proton transport in PFSA membranes. Phys. Chem. Chem. Phys. 2007, 9:2602-2618.
17. Eikerling M., Kornyshev A.A., Spohr E. Proton-conducting polymer electrolyte membranes: water and structure in charge. Adv. Polym. Sci. 2008, 215:15-54.
18. Konôpka M., Turanský R., Reichert J., Fuchs H., Marx D., Štich I. Mechanochemistry and thermochemistry are different: stress-induced strengthening of chemical bonds. Phys. Rev. Lett. 2008, 100:115503.
19. Konôpka M., Turanský R., Dubecký M., Marx D., Štich I. Molecular mechanochemistry understood at the nanoscale: thiolate interfaces and junctions with copper surfaces and clusters. J. Phys. Chem. C 2009, 113:8878-8887.
20. Zoloff Michoff M.E., Vélez P., Leiva E.P.M. Substituent effect on the mechanical properties of Au-N nanojunctions. J. Phys. Chem. C 2009, 113:3850-3854.
21. Paddison S.J., Pratt L.R., Zawodzinski T.A. Variation of the dissociation constant of triflic acid with hydration. J. Phys. Chem. A 2001, 105:6266-6268.
22. VandeVondele J., Rothlisberger U. Accelerating rare reactive events by means of a finite electronic temperature. J. Am. Chem. Soc. 2002, 124:8163-8171.
23. Mosey N.J., Hu A., Woo T.K. Ab initio molecular dynamics simulations with a HOMO-LUMO gap biasing potential to accelerate rare reaction events. Chem. Phys. Lett. 2003, 373:498-505.
24. Delley B. An all-electron numerical method for solving the local density functional for polyatomic molecules. J. Chem. Phys. 1990, 92:508-517.
25. 3 approach. J. Chem. Phys. 2000, 113:7756-7764.
26. Boese A.D., Handy N.C. A new parametrization of exchange-correlation generalized gradient approximation functionals. J. Chem. Phys. 2001, 114:5497-5503.
27. Liu Y., Tuckerman M.E. Generalized Gaussian moment thermostatting: a new continuous dynamical approach to the canonical ensemble. J. Chem. Phys. 2000, 112:1685-1700.
28. Ahadian S., Mizuseki H., Kawazoe Y. An efficient tool for modeling and predicting fluid flow in nanochannels. J. Chem. Phys. 2009, 131:184506.
29. Ahadian S., Mizuseki H., Kawazoe Y. Prediction and analysis of flow behavior of a polymer melt through nanochannels using artificial neural network and statistical methods. Microfluid. Nanofluid. 2010, 10.1007/s10404-009-0549-8.
30. Ahadian S., Ranjbar A., Mizuseki H., Kawazoe Y. Int. J. Hydrogen Energy 2010, 35:3648-3655.
31. Hastie T., Tibishrani R., Freidman J. The Elements of Statistical Learning: Data Mining Inference and Prediction 2001, Springer, New York.
32. Fausett L.V. Fundamentals of Neural Networks: Architectures, Algorithms and Applications 1994, Prentice-Hall, Englewood Cliffs.
33. Grujicic M., Chittajallu K.M. Design and optimization of polymer electrolyte membrane (PEM) fuel cells. Appl. Surf. Sci. 2004, 227:56-72.
34. Montgomery D.C., Peck E.A., Vining G.G. Introduction to Linear Regression Analysis 2006, Wiley-Interscience, Hoboken.
35. Choi P., Jalani N.H., Datta R. Thermodynamics and proton transport in nafion. II. Proton diffusion mechanisms and conductivity. J. Electrochem. Soc. 2005, 152:E123-E130.
36. Meiboom S. J. Chem. Phys. 1961, 34:375.
37. Halle B., Karlstrom G. J. Chem. Soc. Faraday Trans. 1983, 2(79):1047.
38. Paddison S.J. The modeling of molecular structure and ion transport in sulfonic acid based ionomer membranes. J. New Mat. Electrochem. Syst. 2001, 4:197-207.
39. S. Ahadian, A. Ranjbar, H. Mizuseki, Y. Kawazoe, Application of artificial neural network and statistical methods to study proton transfer in nafion at low humidity conditions (Unpublished work, archived as a technical report).
40. Prater K. The renaissance of the solid polymer fuel cell. J. Power Sources 1990, 29:239-250.
41. Eisman G.A. The application of Dow Chemical's perfluorinated membranes in proton-exchange membrane fuel cells. J. Power Sources 1990, 29:389-398.
42. ®. J. Membrane Sci. 2005, 264:167-175.
43. Kreuer K.D., Schuster M., Obliers B., Diat O., Traub U., Fuchs A., Klock U., Paddison S.J., Maier J. Short-side-chain proton conducting perfluorosulfonic acid ionomers: why they perform better in PEM fuel cells. J. Power Sources 2008, 178:499-509.
44. Du X., Yu J., Yi B., Han M., Bi K. Performances of proton exchange membrane fuel cells with alternate membranes. Phys. Chem. Chem. Phys. 2001, 3:3175-3179.
45. Frenkel D., Smit B. Understanding Molecular Simulation: From Algorithms to Applications 2002, Academic Press, London.
46. Paddison S.J., Elliott J.A. Molecular modeling of the short-side-chain perfluorosulfonic acid membrane. J. Phys. Chem. A 2005, 109:7583-7593.
47. Haykin S. Neural and Networks: A Comprehensive Foundation 1999, Prentice Hall, New Jersey.
48. Duch W. Coloring black boxes: visualization of neural network decisions. Proc. Int. Joint Conf. Neural Networks 2003, 3:1735-1740.
49. Duch W., Setiono R., Zurada J.M. Computational intelligence methods for rule-based data understanding. Proc. IEEE 2004, 92:771-805.
50. Laporta M., Pegoraro M., Zanderighi L. Perfluorosulfonated membrane (Nafion): FT-IR study of the state of water with increasing humidity. Phys. Chem. Chem. Phys. 1999, 1:4619-4628.
51. Morris D.R., Sun X. Water-sorption and transport properties of Nafion 117 H. J. Appl. Polym. Sci. 1993, 50:1445-1452.
52. Zawodzinski T.A., Springer T.E., Uribe F., Gottesfeld S. Characterization of polymer electrolytes for fuel cell applications. Solid State Ionics 1993, 60:199-211.
53. Zawodzinski T.A., Springer T.E., Davey J., Jestel R., Lopez C., Valerio J., Gottesfeld S. A comparative study of water uptake by and transport through ionomeric fuel cell membranes. J. Electrochem. Soc. 1993, 140:1981-1985.
54. Paddison S.J., Elliott J.A. The effects of backbone conformation on hydration and proton transfer in the 'short-side-chain' perfluorosulfonic acid membrane. Solid State Ionics 2006, 177:2385-2390.
55. ® fuel-cell polymer membrane systems. J. Mol. Model. 2007, 13:1039-1046.
56. + in nafion membranes. J. Phys. Chem. B 2007, 111:2490-2494.
57. Paul R., Paddison S.J. Effects of dielectric saturation and ionic screening on the proton self-diffusion coefficients in perfluorosulfonic acid membranes. J. Chem. Phys. 2005, 123:224704.
58. Paul R., Paddison S.J. Structure and dielectric saturation of water in hydrated polymer electrolyte membranes: inclusion of the internal field energy. J. Phys. Chem. B 2004, 108:13231-13241.
59. Hristov I.H., Paddison S.J., Paul R. Molecular modeling of proton transport in the short-side-chain perfluorosulfonic acid ionomer. J. Phys. Chem. B 2008, 112:2937-2949.