Proton Transport in Polymer Electrolyte Membranes
EMSL Project ID
16296
Abstract
This multi-disciplinary theory program aims to develop, implement and apply new theoretical and computational methods to advance our understanding of proton transport in polymer membranes. The theoretical description of such transport processes is challenging because of the diversity of transport mechanisms and their dependence on local structure in complex molecular environments. The program is fundamental in nature and is relevant to high priority research directions of the DOE-BES Hydrogen Fuel Initiative. The new methods will be compute intensive and will benefit from access to modern massively parallel computing resources.
Project Details
Project type
Capability Research
Start Date
2005-08-03
End Date
2007-06-26
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members
Related Publications
Devanathan R, A Venkatnathan, and M Dupuis. 2007. "Atomistic Simulation of Nafion Membrane: 2. Dynamics of Water Molecules and Hydronium Ions." Journal of Physical Chemistry B 111:13006-13013.
Devanathan R, A Venkatnathan, and M Dupuis. 2007. "Atomistic Simulation of Nafion Membrane: I. Effect of Hydration on Membrane Nanostructure." Journal of Physical Chemistry B 111(28):8069-8079.
Venkatnathan A, R Devanathan, and M Dupuis. 2007. "Atomistic Simulations of Hydrated Nafion and Temperature Effects on Hydronium Ion Mobility." Journal of Physical Chemistry B 111(25):7234-7244.