A multiscale model applied to ionic polymer stiffness prediction

Journal of Materials Research

Volumn 23, Issue 3, 2008, Pages 833-841

  Gao, Fei ^a,b   Weiland, Lisa M ^a  

^a PA 15260   (United States)

^b NATIONAL ENERGY TECHNOLOGY LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; MATHEMATICAL MODELS; MONTE CARLO METHODS; PROBABILITY DENSITY FUNCTION; STIFFNESS; THERMODYNAMICS;

IONIC POLYMER; MULTISCALE MODEL; POLYMER CHAIN CONFORMATION;

POLYMERS;

EID: 41449107931     PISSN: 08842914     EISSN: None     Source Type: Journal    
DOI: 10.1557/jmr.2008.0096     Document Type: Article

References (44)

1. N.M. Ghoniem and K. Cho: The emerging role of multiscale modeling in nano- and micro-mechanics of materials. J. Comput. Aided Mater. Des. 3, 164 (2000).
2. N. McFadden: AFRL document OSR-02-02.
3. M. Fermeglia, S. Pricl, and G. Longo: Molecular modeling and process simulation: Real possibilities and challenges. Chem. Biochem. Eng. 17(1), 69 (2003).
4. K. Kremer and F. Müller-Plathe: Multiscale problems in polymer science: Simulation approaches. MRS Bull. 205 (2001).
5. T.D. de la Rubia and V. Bulatov: Materials research by means of multiscale computer simulation. MRS Bull. 169 (2001).
6. R. Phillips: Modeling the stuff of the material world: Do we need all of the atoms? The Bridge (National Academy of Engineering), Winter, 22 (2004).
7. Associated Press: Update 1: Audi, VW, and Porsche to make hybrid engine. Forbes 12 (2005).
8. M. Landler and K. Bradsher: VW to build hybrid minivan with Chinese. New York Times, Sept 9, 2005.
9. G. Schneider: Priming the public for hydrogen fuel. The Washington Post, Nov 10, 2004.
10. M.A. Hickner, H. Ghassemi, Y.S. Kim, B.R. Einsla, and J.E. McGrath: Alternative polymer systems for proton exchange membranes (PEMs). Chem. Rev. 104, 4587 (2004).
11. K. Farinholt, K. Newbury, M. Bennet, and D. Leo: An investigation into the relationship between charge and strain in ionic polymer sensors, in First World Congress on Biomimetics and Artificial Muscles (Albuquerque, NM, 9-11 Dec 2002).
12. S. Nemat-Nasser: Micromechanics of actuation of ionic polymer-metal composites (IPMCs). J. Appl. Phys. 92(5), 2899 (2002).
13. Y. Osada and M. Hasebe: Electrically activated mechanochemical devices using polyelectrolyte gels. Chem. Lett. (Jpn.) 1285 (1985).
14. K. Sadeghipour, R. Salomon, and S. Neogi: Development of a novel electrochemically active membrane and "smart" material based vibration sensor/damper. Smart Mater. Struct. 1(2), 172 (1992).
15. M. Shahinpoor, Y. Bar-Cohen, J.O. Simpson, and J. Smith: Ionic polymer-metal composites (IPMCs) as biomimetic sensors, actuators and artificial muscles - A review. Smart Mater. Struct. 7(6), R15 (1998).
16. W.Y. Hsu and T.D. Gierke: Elastic theory for ionic clustering in perfluorinated ionomers. Macromolecules 15, 101 (1982).
17. V.K. Datye, P.L. Taylor, and A.J. Hopfinger: Simple model for clustering and ionic transport in ionomer membranes. Macromolecules 17, 1704 (1984).
18. V.K. Datye and P.L. Taylor: Electrostatic contributions to the free energy of clustering of an ionomer. Macromolecules 18, 1479 (1985).
19. A. Lehmani, S. Durand-Vidal, and P. Turq: Surface morphology of Nafion 117 membrane by tapping mode atomic force microscope. J. Appl. Poly. Sci. 68(3), 503 (1998).
20. V. Barbi, S.S. Funari, R. Gehrke, N. Scharnagl, and N. Stribeck: Nanostructure of Nafion membrane material as a function of mechanical load studied by SAXS. Polymer 44(17), 4853 (2003).
21. P.G. de Gennes, K. Okumura, M. Shahinpoor, and K.J. Kim: Mechanoelectric effects in ionic gels. Europhys. Lett. 50(4), 513 (2000).
22. K. Asaka and K. Oguro: Bending of polyelectrolyte membrane platinum composites by electric stimuli. J. Electr. Chem. 480, 186 (2000).
23. Y. Bar-Cohen: Electroactive Polymer (EAP) Actuators as Artificial Muscles - Reality, Potential, and Challenges (SPIE, The International Society for Optical Engineering, Bellingham, WA, 2001).
24. J.Y. Li and S. Nemat-Nasser: Micromechanical analysis of ionic clustering in Nafion perfluorinated membrane. Mech. Mater. 32, 303 (2000).
25. S. Nemat-Nasser and J.Y. Li: Electromechanical response of ionic polymer-metal composites. J. Appl. Phys. 87(7), 3321 (2000).
26. L.M. Weiland and D.J. Leo: Computational analysis of ionic polymer cluster energetics. J. Appl. Phys. 97, 013541 (2005).
27. P.J. Flory: Statistical Mechanics of Chain Molecules (Hanser Publisher, New York, 1988).
28. W.L. Mattice and U.W. Suter: Conformational Theory of Large Molecules. The Rotational Isomeric State Model in Macromolecular Systems (Wiley, New York, 1994).
29. M. Rehahn, W.L. Mattice, and U.W. Suter: Rotational isomeric state models in macromolecular systems. Adv. Polym. Sci. 131/132, 1 (1997).
30. J.E. Mark and J.G. Curro: A non-Gaussian theory of rubberlike elasticity based on rotational isomeric state simulations of network chain configurations. I. Polyethylene and polydimethylsiloxane short-chain unimodal networks. J. Chem. Phys. 79(11), 5705 (1983).
31. Q.W. Yuan, A. Kloczkowski, J.E. Mark, and M.A. Sharaf: Simulations on the reinforcement of poly(dimethylsiloxane) elastomers by randomly distributed filler particles. J. Polym. Sci., Part B: Polym. Phys. 34, 1647 (1996).
32. M.A. Sharaf and J.E. Mark: Monte Carlo simulations on the effects of nanoparticles on chain deformations and reinforcement in amorphous polyethylene networks. Polymer 45, 3943 (2004).
33. L.M. Weiland, E.K. Lada, R.C. Smith, and D.J. Leo: Application of rotational isomeric state theory to ionic polymer stiffness predictions. J. Mater. Res. 20(9), 1 (2005).
34. J.L. Matthews, E.K. Lada, L.M. Weiland, R.C. Smith, and D.J. Leo: Monte Carlo simulation of a solvated ionic polymer with cluster morphology. Smart Mater. Struct. 15(1), 187 (2006).
35. S.S. Jang, V. Molinero, T. Çaǧin, and W.A. Goddard III: Nanophase-segregation and transport in Nafion 117 from molecular dynamics simulations: Effect of monomeric sequence. J. Phys. Chem. B 108, 3148 (2004).
36. K.A. Mauritz and R.B. Moore: State of understanding of Nafion. Chem. Rev. 104(10), 4535 (2004).
37. nH. Macromolecules 1(1), 12 (1968).
38. A. Gruger, A. Régis, T. Schmatko, and P. Colomban: Nanostructure of Nafion membranes at different states of hydration: An IR and Raman study. Vib. Spectrosc. 26(2), 215 (2001).
39. S.J. Paddison: Proton conduction mechanisms at low degrees of hydration in sulfonic acid-based polymer electrolyte membranes. Ann. Rev. Mater. Res. 33, 289 (2003).
40. L.R.G. Treloar: The Physics of Rubber Elasticity, 3rd ed. (Clarendon Press, Oxford, UK, 1975).
41. J.J. Swain, S. Venkatraman, and J.R. Wilson: Least-squares estimation of distribution functions in Johnson's translation system. J. Statist. Comput. Simul. 29, 271 (1988).
42. Y. Kawano, Y. Wang, R.A. Palmer, and S.R. Aubuchon: Stress-strain curves of Nafion membranes in acid and salt forms. Polimeros. 12(2), 96 (2002).
43. J.K. Krüger and C. Fischer: The mono-crystalline state of polyvinylidene fluoride/trifluoroethylene on nano-structured Teflon. A. le Coutre. Appl. Phys. A 70, 297 (2000).
44. T-H. Han, D-O. Kim, Y. Lee, S-J. Suh, H-C. Jung, Y-S. Oh, and J-D. Nam: Gold nanostructures formed in ionic clusters of perfluorinated ionomer. Macromol. Rapid Commun. 27(17), 1483 (2006).