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Polymers 2018, 10(11), 1289; https://doi.org/10.3390/polym10111289

Multiscale Modeling of Structure, Transport and Reactivity in Alkaline Fuel Cell Membranes: Combined Coarse-Grained, Atomistic and Reactive Molecular Dynamics Simulations

1
Department of Materials Science and Engineering, University of Utah, 122 South Central Campus Drive, Room 304, Salt Lake City, UT 84112, USA
2
Department of Mechanical and Nuclear Engineering, Pennsylvania State University, University Park, PA 16802, USA
3
Department of Chemistry, The University of Utah, 315 South 1400 East, Salt Lake City, UT 84112, USA
*
Author to whom correspondence should be addressed.
Received: 27 October 2018 / Revised: 15 November 2018 / Accepted: 17 November 2018 / Published: 20 November 2018
(This article belongs to the Special Issue Multiscale Modeling of Polymers)
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Abstract

In this study, molecular dynamics (MD) simulations of hydrated anion-exchange membranes (AEMs), comprised of poly(p-phenylene oxide) (PPO) polymers functionalized with quaternary ammonium cationic groups, were conducted using multiscale coupling between three different models: a high-resolution coarse-grained (CG) model; Atomistic Polarizable Potential for Liquids, Electrolytes and Polymers (APPLE&P); and ReaxFF. The advantages and disadvantages of each model are summarized and compared. The proposed multiscale coupling utilizes the strength of each model and allows sampling of a broad spectrum of properties, which is not possible to sample using any of the single modeling techniques. Within the proposed combined approach, the equilibrium morphology of hydrated AEM was prepared using the CG model. Then, the morphology was mapped to the APPLE&P model from equilibrated CG configuration of the AEM. Simulations using atomistic non-reactive force field allowed sampling of local hydration structure of ionic groups, vehicular transport mechanism of anion and water, and structure equilibration of water channels in the membrane. Subsequently, atomistic AEM configuration was mapped to ReaxFF reactive model to investigate the Grotthuss mechanism in the hydroxide transport, as well as the AEM chemical stability and degradation mechanisms. The proposed multiscale and multiphysics modeling approach provides valuable input for the materials-by-design of novel polymeric structures for AEMs. View Full-Text
Keywords: reactive molecular simulations; atomistic and coarse-grained models; multiscale molecular simulations; alkaline fuel cells; polymer membranes reactive molecular simulations; atomistic and coarse-grained models; multiscale molecular simulations; alkaline fuel cells; polymer membranes
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Dong, D.; Zhang, W.; Barnett, A.; Lu, J.; van Duin, A.C.T.; Molinero, V.; Bedrov, D. Multiscale Modeling of Structure, Transport and Reactivity in Alkaline Fuel Cell Membranes: Combined Coarse-Grained, Atomistic and Reactive Molecular Dynamics Simulations. Polymers 2018, 10, 1289.

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