A particle dynamic simulation for morphological aspects of proton exchange membranes

Young Gyun Kim; Young Chan Bae

Macromolecular Research, Vol.21, No.5, 502-510, May, 2013

DOI10.1007/s13233-013-1042-5 Export Citation

A particle dynamic simulation for morphological aspects of proton exchange membranes

Young Gyun Kim, and Young Chan Bae^†

Division of Chemical Engineering and Molecular Thermodynamics Laboratory, Hanyang University, Seoul, 133-791, Korea

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The morphological characteristics of proton exchange membranes were estimated using coarse-grained beads in a dissipation particle dynamics simulation. We enlarged the time and sizes of the simulation above the micro-scale, resulting in stable particle diffusivity during simulation. Two membranes, a well known material (perfluorosulfonic acid, PFSA) and a recently developed material, disulfonated poly(arylene ether sulfone), were used in this study. The simulated cells reached an equilibrium state after time scales of 500 (DPD units), then demonstrated a microphase segregation suggested by many researchers over the last decade. We compared the structures of the as-hydrated membrane with the cluster network model by Gierke, the cluster channel network model by Kreuer and the modified cluster network model by Newman. The simulation results correspond well with experimental atomic force microscopy (AFM) data as well as various suggested physical models at different simulation conditions.

Keywords:dissipative particle dynamics;perfluorosulfonic acid membrane;coarse grained bead;cluster network

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Hoogerbrugge PJ, Koelman JMVA, Europhys. Lett., 19, 155 (1992)
Espanol P, Warren P, Europhys. Lett., 30, 191 (1995)
Maple JR, Dinur U, Hagler AT, Proc. Natl. Acad. Sci. U.S.A., 85, 5350 (1988)
Kim YG, Bae YC, J. Polym. Sci. B: Polym. Phys., 49(20), 1455 (2011)
Affoune AM, Yamada A, Umeda M, Langmuir, 20, 17 (2004)
Kim YS, Hickner MA, Dong LM, Pivovar BS, McGrath JE, J. Membr. Sci., 243(1-2), 317 (2004)
Edmondson CA, Fontanella J, J. Solid State Ionics, 355, 152 (2002)

[Related Articles]

[1] Webber AZ, Newman J, J. Electrochem. Soc., 150, 1008 (2003)

[2] Spohr E, Mol. Simul., 30, 107 (2004)

[3] Vishnyakov A, Neimark AV, J. Phys. Chem. B, 105(39), 9586 (2001)

[4] Springer TE, Zawodzinski TA, Gottesfeld S, J. Electrochem. Soc., 138, 2334 (1991)

[5] Mauritz KA, Moore RB, Chem. Rev., 104(10), 4535 (2004)

[6] Doyle, Rajendran G, in Handbook of Fuel Cells-Fundamentals, Technology and Applications, Wiley, New York, 2003, Vol. 3

[7] Hsu WY, Gierke TD, J. Membr. Sci., 13, 307 (1983)

[8] Kreuer KD, Paddison SJ, Spohr E, Schuster M, Chem. Rev., 104(10), 4637 (2004)

[9] Vishnyakov A, Neimark AV, J. Phys. Chem. B, 104(18), 4471 (2000)

[10] Blake NP, Petersen MK, Voth GA, Metiu H, J. Phys. Chem. B, 109(51), 24244 (2005)

[11] Venkatnathan A, Devanathan R, Dupuis M, J. Phys. Chem. B, 111(25), 7234 (2007)

[12] Hristov LH, Paddison SJ, Paul R, J. Phys. Chem. B, 112(10), 2937 (2008)

[13] Yamamoto S, Hyodo SA, Polym. J., 35, 519 (2003)

[14] Wescott JT, Qi Y, Subramanian L, Capehart TW, J. Chem. Phys., 124, 134702 (2006)

[15] Galperin DY, Khokhlov AR, Macromol. Theory Simul., 15, 137 (2006)

[16] Hoogerbrugge PJ, Koelman JMVA, Europhys. Lett., 19, 155 (1992)

[17] Espanol P, Warren P, Europhys. Lett., 30, 191 (1995)

[18] Maple JR, Dinur U, Hagler AT, Proc. Natl. Acad. Sci. U.S.A., 85, 5350 (1988)

[19] Kim YG, Bae YC, J. Polym. Sci. B: Polym. Phys., 49(20), 1455 (2011)

[20] Affoune AM, Yamada A, Umeda M, Langmuir, 20, 17 (2004)

[21] Kim YS, Hickner MA, Dong LM, Pivovar BS, McGrath JE, J. Membr. Sci., 243(1-2), 317 (2004)

[22] Edmondson CA, Fontanella J, J. Solid State Ionics, 355, 152 (2002)