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Fuel Cells - Proton-Exchange Membrane Fuel Cells | Membranes: Modeling
, D.W.M. Hofmann, L.N. Kuleshova, L. Pisani
Published in Elsevier
2009
Pages: 764 - 774
Abstract
Proton conductivity of membranes depends on different scale phenomena: from the hopping of single protons between neighboring water molecules to the macroscopic structure of the porous membrane. While the most accurate approach to model the proton hopping is quantum mechanics, the modeling of macroscopic membrane properties as conductivity or permeability requires a higher-level description. Therefore, in order to contribute to the design of novel membranes, a successful modeling approach should be able to describe macroscopic properties, without losing the information about the basic mechanisms of proton transport. In this article, after an extensive list of modeling approaches outlining advantages and disadvantages of each of them, two possible strategies for including proton hopping description in higher-scale modeling are described in detail. The first strategy consists of supplying a classical molecular dynamics with a reactive force field (RFF), which, allowing for breaking and formation of oxygen-hydrogen bonds, is able to describe the proton hopping mechanism and structural and dynamical properties of membranes. The second approach consists of a phenomenological description of the membrane conductivity, which, by describing the hydrated membranes as acid solutions inside porous media, allow to infer the effects of basic proton transport mechanisms from experimental data on bulk acid solutions. © 2009 Elsevier B.V. All rights reserved.
About the journal
JournalData powered by TypesetEncyclopedia of Electrochemical Power Sources
PublisherData powered by TypesetElsevier