Modeling and simulation for fuel cell polymer electrolyte membrane

Polymers

Volumn 5, Issue 1, 2013, Pages 56-76

  Morohoshi, Kei ^a   Hayashi, Takahiro ^a  

^a TOYOTA MOTOR CORPORATION   (Japan)

Author keywords

Coarse grained molecular dynamics; Dissipative particle dynamics; Elastic modulus; Fuel cell polyelectrolyte membrane; Gas permeability; Monte Carlo method; Nafion; Polymer design; Proton conductivity; Simulation modeling

Indexed keywords

COARSE-GRAINED MOLECULAR DYNAMICS; DISSIPATIVE PARTICLE DYNAMICS; FUEL CELL POLYELECTROLYTE MEMBRANES; NAFION; POLYMER DESIGNS;

COMPUTER SIMULATION; DIFFUSION IN LIQUIDS; ELASTIC MODULI; ELECTRIC PROPERTIES; FUEL CELLS; GAS PERMEABILITY; HYDRATION; MOLECULAR STRUCTURE; MONTE CARLO METHODS; POLYELECTROLYTES; POLYMERS; PROTON CONDUCTIVITY;

MEMBRANES;

EID: 84883303503     PISSN: None     EISSN: 20734360     Source Type: Journal    
DOI: 10.3390/polym5010056     Document Type: Article

References (32)

1. Panagiotis, T.; Javier, P.; Vijay, R. Degradation mitigation in polymer electrolyte membranes using cerium oxide as a regenerative free-radical scavenger. Electrochem. Solid State Lett. 2008, 11, B113-B116.
2. Kinjo, T.; Murayama, Y.; Imai, K.; Munekata, T.; Hyodo, S. Relation between properties of polymer electrolyte membrane and molecular geometry of constituent molecules: Coarse-grained simulation. Kobunshi Ronbunshu 2010, 67, 187-191.
3. Dorenbos, G.; Morohoshi, K. Chain architecture dependence of pore morphologies and water diffusion in grafted and block polymer electrolyte fuel cell membranes. Energy Environ. Sci. 2010, 3, 1326-1338.
4. 2 in hydrated Nafion®. J. Chem. Phys. 2011, 134, 044133:1-044133:12.
5. Morohoshi, K.; Konishi, M. Elastic analysis of fuel cell polyelectrolyte membrane from coarse-grained molecular dynamics simulations. Kobunshi Ronbunshu 2011, 68, 642-646.
6. Mauritz, K.A.; Moore, R.B. State of understanding of Nafion. Chem. Rev. 2004, 104, 4535-4585.
7. Gierke, T.D.; Munn, G.E.; Wilson, F.C. The morphology in Nafion perfluorinated membrane products, as determined by wide- and small-angle X-ray studies. J. Polym. Sci. Polym. Phys. Ed. 1981, 19, 1687-1704.
8. 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.
9. Elliot, J.A.; Hanna, S.; Elliot, A.M.S.; Cooley, G.E. Atomistic simulation and molecular dynamics of model systems for perfluorinated ionomer membranes. Phys. Chem. Chem. Phys. 1999, 1, 4855-4863.
10. Vishnyakov, A.; Neimark, A.V. Molecular dynamics simulation of microstructure and molecular mobilities in swollen Nafion membranes. J. Phys. Chem. B 2001, 105, 9586-9594.
11. Pivovar, A.M.; Pivovar, B.S. Dynamic behavior of water within a polymer electrolyte fuel cell membrane at low hydration levels. J. Phys. Chem. B 2005, 109, 785-793.
12. Wescott, J.T.; Qi, Y.; Subramanian, L.; Capehart, T.W. Mesoscale simulation of morphology in hydrated perfluorosulfonic acid membranes. J. Chem. Phys. 2006, 124, 134702:1-134702:14.
13. Yamamoto, S.; Hyodo, S. A computer simulation study of the mesoscopic structure of the polyelectrolyte membrane Nafion. Polym. J. 2003, 35, 519-527.
14. Elliott, J.A.; Wu, D.; Paddison, S.J.; Moore, R.B. A unified morphology description of Nafion membranes from SAXS and mesoscale simulations. Soft Matter 2011, 7, 6820-6827.
15. Elliott, J.A.; Paddison, S.J. Modelling of morphology and proton transport in PFSA membranes. Phys. Chem. Chem. Phys. 2007, 9, 2602-2618.
16. Dorenbos, G.; Suga, Y. Simulation of equivalent weight dependence of Nafion morphologies and predicted trends regarding water diffusion. J. Membr. Sci. 2009, 330, 5-20.
17. Malek, K.; Eikerling, M.; Wang, Q.; Liu, Z.; Otsuka, S.; Akizuki, K.; Abe, M. Nanophase segregation and water dynamics in hydrated Nafion: Molecular modeling and experimental validation. J. Chem. Phys. 2008, 129, 204702:1-204702:10.
18. Malek, K.; Eikerling, M.; Wang, Q.; Navessin, T.; Liu, Z. Self-organization in catalyst layers of polymer electrolyte fuel cells. J. Phys. Chem. C 2007, 111, 13627-13634.
19. Kremer, K.; Grest, G.S. Dynamics of entangled linear polymer melts: A molecular dynamics simulation. J. Chem. Phys. 1990, 92, 5057-5086.
20. Groot, R.D.; Warren, P.B. Dissipative particle dynamics: Bridging the gap between atomistic and mesoscopic simulation. J. Chem. Phys. 1997, 107, 4423-4435.
21. McCoy, J.D.; Curro, J.G. The mapping of explicit atom onto united atom potentials. Macromolecules 1998, 31, 9362-9368.
22. Fukunaga, H.; Takimoto, J.; Doi, M. A coarse-graining procedure for flexible polymer chains with bonded and nonbonded interactions. J. Chem. Phys. 2002, 116, 8183:1-8183:8.
23. 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 1998, 102, 7338-7364.
24. Sakai, T.; Takenaka, H.; Torikai, E. Gas diffusion in the dried and hydrated Nafions. J. Electrochem. Soc. 1986, 133, 88-92.
25. Haynes, W.M. Handbook of Chemistry and Physics; CRC Press: Boca Raton, FL, USA, 2010.
26. Sakai, T.; Takenaka, H.; Wakabayashi, N.; Kawami, Y.; Torikai, E. Gas permeation properties of solid polymer electrolyte (SPE) membranes. J. Electrochem. Soc. 1985, 132, 1328-1332.
27. Anderko, A.; Lencka, M.M. Modeling self-diffusion in multicomponent aqueous electrolyte systems in wide concentration ranges. Ind. Eng. Chem. Res. 1998, 37, 2878-2888.
28. Maxwell, J.C. A Treatise on Electricity and Magnetism; Oxford University Press: Cambridge, UK, 1881.
29. Satterfield, M.B.; Benziger, J.B. Viscoelastic properties of Nafion at elevated temperature and humidity. J. Polym. Sci. Part B Polym. Phys. 2009, 47, 11-24.
30. OCTA Home Page. Available online: http://octa.jp (accessed on 16 January 2013).
31. Morris, D.R.; Sun, X. Water-sorption and transport properties of Nafion 117 H. J. Appl. Polym. Sci. 1993, 50, 1445-1452.
32. Everaers, R.; Sukumaran, S.K.; Grest, G.S.; Svaneborg, C.; Sivasubramanian, A.; Kremer, K. Monte Carlo simulations and analysis of scattering from neutral and polyelectrolyte polymer and polymer-like systems. Science 2004, 303, 823-826.