455441 Coarse-Grained Modeling of Polymer Electrolyte Membranes

Sunday, November 13, 2016: 3:30 PM
Golden Gate 4 (Hilton San Francisco Union Square)
Wataru Shinoda, An-Tsung Kuo and Susumu Okazaki, Department of Applied Chemistry, Nagoya University, Nagoya, Japan

An attempt has been made to build a coarse grained (CG) model of polymer electrolyte membranes. We pursued a better predictive CG model for structure and morphology of the polymer electrolyte membrane, using the SDK CG water model. [1] The CG model using simple Lennard-Jones functions as in the SDK model is useful to optimize thermodynamic properties, like density and surface tension, at the cost of less accurate structure in the short distance. Alternatively, the structure-based mapping like inverse Boltzmann or reverse MC approach [2] is useful for reproducing pair-distribution functions with no guarantee for the thermodynamics properties. In the present study, we explored a possible combination of these two approaches, which can give a better model in predicting the morphology and detailed structure of polymer electrolyte membrane.

[1] W. Shinoda, R. DeVane, M.L. Klein, Mol. Simul. 33, 27 (2007); J. Phys. Chem. B, 114, 6836(2010).

[2] H. A. Karimi-Varzaneh, and F. Müller-Plathe, Multiscale Molecular Methods in Applied Chemistry, pp. 295-321, Springer Berlin Heidelberg, 2011.

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