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Insight from Atomistic Simulations of Protonation Dynamics at the Nanoscale
Author(s) -
Dreßler C.,
Kabbe G.,
Sebastiani D.
Publication year - 2016
Publication title -
fuel cells
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.485
H-Index - 69
eISSN - 1615-6854
pISSN - 1615-6846
DOI - 10.1002/fuce.201500217
Subject(s) - nafion , protonation , molecular dynamics , proton , electrolyte , polymer , proton transport , proton exchange membrane fuel cell , nanoscopic scale , chemical physics , membrane , hydrogen bond , materials science , diffusion , thermal conduction , nanotechnology , fuel cells , chemical engineering , chemistry , computational chemistry , electrochemistry , thermodynamics , molecule , organic chemistry , physics , electrode , ion , composite material , biochemistry , quantum mechanics , engineering
In this paper, we give an overview of the role of molecular dynamics (MD) simulations in the field of proton exchange membranes. We focus on structural and dynamical findings regarding the topology of hydrogen bond networks and proton diffusion. On the one hand, findings about water‐containing polymer electrolyte membrane fuel cell materials, such as Nafion and liquid containing pore materials are discussed. On the other hand, proton conduction in water‐free systems is elucidated. Here, the focus lies on phosphonic acids, which possess a rigid structure, and polymers based on phosphonic acids.