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

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 coar...

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Detalles Bibliográficos
Autores principales: Dong, Dengpan, Zhang, Weiwei, Barnett, Adam, Lu, Jibao, van Duin, Adri C. T., Molinero, Valeria, Bedrov, Dmitry
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2018
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6401961/
https://www.ncbi.nlm.nih.gov/pubmed/30961214
http://dx.doi.org/10.3390/polym10111289

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