On Computational Model of Nafion Membrane with Molecular Dynamic Method


Article Preview

To clarify the effect of loading conditions on mechanical behavior of Nafion membrane, at first, molecular dynamic (MD) method is employed to constitute the computational models for Nafion membranes under periodic loading condition and for Nafion membrane under LJ flat wall loading condition. And then, a series of MD simulations are performed for Nafion membrane under different relative humidity (RH) circumstance. It is found that the computational results of the model under LJ flat wall loading condition gives a good agreement with the experimental result and is useful for the discussion on the localization of molecular chains at microscopic region.



Edited by:

Prof. Alexander M. Korsunsky, Chobin Makabe and Emma Wang




I. Riku et al., "On Computational Model of Nafion Membrane with Molecular Dynamic Method", Key Engineering Materials, Vol. 775, pp. 536-541, 2018

Online since:

August 2018




* - Corresponding Author

[1] X.Y. Huang, R. Solasi, Y. Zou, M. Feshler, K. Reifsnider, D. Condit, S. Burlatsky and T. Madden, Mechanical endurance of polymer electrolyte membrane and PEM fuel cell durability, J. Polym. Sci., B44 (2006) 2346-2357.

DOI: https://doi.org/10.1002/polb.20863

[2] W. Liu, K. Ruth and G. Rusch, The membrane durability in PEM fuel cells, J. New Mater. Electrochem. Syst., 4 (2001) 227-231.

[3] N.H. Hieu, Experimental study and simulation of concentration of hydrogen peroxide by pervaporation using nafion®-silica nanocomposite membranes, Int. J. Mater. Sci. Eng., 5 (2017) 1-15.

DOI: https://doi.org/10.17706/ijmse.2017.5.1.1-15

[4] Y.H. Lai, C.S. Gittleman, C.K. Mittelsteadt and D.A. Dillard, Viscoelastic stress model and mechanical characterization of perfluorosulfonic acid (PFSA) polymer electrolyte membranes, Proceedings of the Third International Conference on Fuel Cell Science, Engineering and Technology, Ypsilanti, Michigan, USA, 2005, pp.153-159.

DOI: https://doi.org/10.1115/fuelcell2005-74120

[5] G. Gebel, P. Aldebert and M. Pineri, Swelling study of perfluorosulphonated ionomer membranes, Polymer, 34 (1993) 333-339.

DOI: https://doi.org/10.1016/0032-3861(93)90086-p

[6] D. Liu, S. Kyriakides, S.W. Case, J.J. Lesco, Y.X. Li and J.E. Mcgrath, Tensile behavior of Nafion and sulfonated poly(arylene ether sulfone) copolymer membranes and its morphological correlations, J. Polym. Sci., B44 (2006) 1453-1465.

DOI: https://doi.org/10.1002/polb.20813

[7] J. Benziger, E. Chia, J.F. Moxley and I.G. Kevrekidis, The dynamic response of PEM fuel cells to changes in load, Chem. Eng. Sci., 60 (2005) 1743-1759.

DOI: https://doi.org/10.1016/j.ces.2004.10.033

[8] Information on http://octa.jp.

[9] P.J. James, J.A. Elliott, T.J. McMaster, J.M. Newton, A.M.S. Elliott, S. Hanna and M.J. Miles, Hydration of Nafion® studied by AFM and X-ray scattering, J. Mater. Sci., 35 (2000) 5111-5119.

DOI: https://doi.org/10.1023/a:1004891917643

[10] K. Morizane, K. Murata, I. Riku and K. Mimura, Multiscale analysis on the tensional deformation behavior of PEM in the humid environment, Polymer Preprints, 60 (2011) 3406.