Molecular Dynamics Study of Proton Transport in Modeled Water Cluster Structure of Polymer Electrolyte Membrane. (14th September 2015)

• Record Type: Journal Article
• Authors: Mabuchi, Takuya; Tokumasu, Takashi
• Is Part Of: ECS transactions. Volume 69:Number 17(2015)
• Page Start: 723
• Page End: 729
• Publication Date: 2015-09-14
• Subjects: Electrochemistry -- Periodicals; Electrochemistry; Periodicals; Electronic journals; Electronic journal; 541.37
• DOI: 10.1149/06917.0723ecst
• Languages: English
• ISSNs: 1938-5862

Abstract

Abstract : Molecular dynamics simulations have been performed to study the effects of water cluster structure on proton transport (PT) properties. The systems were built to closely approximate the proposed hydrophilic cluster structures (e.g. the cylinder model and the lamellar model) that are the most typical morphological models of Nafion. The PT properties were estimated in terms of diffusion coefficient and proton pathway using a modified two-state empirical valence bond (EVB) model. The diffusion coefficients in each dimension were calculated and correlated with the cluster size as well as the type of cluster models. It was found that proton diffusion is strongly affected by the cluster model and its size, which can be associated with the proton pathway in each cluster model. The influence of the sulfonate groups on the PT properties were also investigated. Our simulation results provide insight into quantitative information about PT properties in atomic level.