Comparing selected morphological models of hydrated nafion using large scale molecular dynamics simulations

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Publication Type dissertation
School or College College of Engineering
Department Chemical Engineering
Author Knox, Craig K
Title Comparing selected morphological models of hydrated nafion using large scale molecular dynamics simulations
Date 2010-12
Description Experimental elucidation of the nanoscale structure of hydrated Nafion, the most popular polymer electrolyte or proton exchange membrane (PEM) to date, and its influence on macroscopic proton conductance is particularly challenging. While it is generally agreed that hydrated Nafion is organized into distinct hydrophilic domains or clusters within a hydrophobic matrix, the geometry and length scale of these domains continues to be debated. For example, at least half a dozen different domain shapes, ranging from spheres to cylinders, have been proposed based on experimental SAXS and SANS studies. Since the characteristic length scale of these domains is believed to be ~2 to 5 nm, very large molecular dynamics (MD) simulations are needed to accurately probe the structure and morphology of these domains, especially their connectivity and percolation phenomena at varying water content.
Type Text
Publisher University of Utah
Subject Morphology; Nafion; Polymer; Polymer electrolyte; Proton transport
Subject LCSH Polyelectrolytes - Structure; Molecular dynamics
Dissertation Institution University of Utah
Dissertation Name PhD
Language eng
Rights Management © Craig K. Knox
Format Medium application/pdf
Format Extent 6,677,316 bytes
Source Original in Marriott Library Special Collections, QD3.5 2010 .K66
ARK ark:/87278/s60p1djx
Setname ir_etd
Date Created 2012-04-23
Date Modified 2017-10-02
ID 192734
Reference URL https://collections.lib.utah.edu/ark:/87278/s60p1djx