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Multi-paradigm multi-scale simulations for fuel cell catalysts and membranes

Goddard, William A., III and Merinov, Boris and van Duin, A. and Jacob, T. and Blanco, M. and Molinero, V. and Jang, S. S. and Jang, Y. H. (2006) Multi-paradigm multi-scale simulations for fuel cell catalysts and membranes. Molecular Simulation, 32 (3-4). pp. 251-268. ISSN 0892-7022. doi:10.1080/08927020600599709.

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Dramatically improving the performance of fuel cell systems with their complex heterogeneous structures involving electrocatalysts, proton conducting membrane, reactant, and interfaces between them requires understanding the fundamental chemical, electrochemical, and physical phenomena at the heart of these complex materials and relating these fundamentals to the properties and performance of the membrane-electrode assembly. Our goal is to develop a predictive model that can be used to estimate the changes in performance upon changes in the design and which can be used to monitor performance of working fuel cells. Our strategy is to start with first principles quantum mechanics (QM) and to develop overlapping simulation methodologies in which QM is used to train a reactive force field that can be applied for large-scale (millions of atom) molecular dynamics simulations while retaining the accuracy of QM. The results of molecular dynamics are used to extract a coarse grain or mesoscale description useful in modeling properties at much larger scales. This model would enable the conception, synthesis, fabrication, characterization, and development of advanced materials and structures for fuel cells and for the associated hydrocarbon fuel reformers in an overall fuel cell system. We illustrate here some of the progress toward this goal.

Item Type:Article
Related URLs:
URLURL TypeDescription DOIArticle
Goddard, William A., III0000-0003-0097-5716
Merinov, Boris0000-0002-2783-4262
van Duin, A.0000-0002-3478-4945
Molinero, V.0000-0002-8577-4675
Jang, S. S.0000-0002-1920-421X
Jang, Y. H.0000-0002-6604-5813
Additional Information:© 2006 Taylor & Francis. Received December 2005; in final form January 2006. This work was partially sponsored by General Motors. The computation facilities of the MSC have been supported by grants from DURIP-ARO, DURIP-ONR, NSF (MRI), and IBM-SUR. In addition, the MSC is supported by grants from DOE (DE-FG01-04ER04-20 and DE-FC26-02NT41631), ARO-MURI, ONR-MURI, NIH, ONR (NO. 014-02-1-0665), Chevron-Texaco, and Beckman Institute.
Funding AgencyGrant Number
Department of Energy (DOE)DE-FG01-04ER04-20
Department of Energy (DOE)DE-FC26-02NT41631
Army Research Office (ARO)W911NF-08-1-0233
Office of Naval Research (ONR)N000014-02-10665
Caltech Beckman InstituteUNSPECIFIED
Subject Keywords:Polymer electrolyte membrane fuel cells; Computational modeling
Issue or Number:3-4
Record Number:CaltechAUTHORS:20110427-081423662
Persistent URL:
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:23474
Deposited By: Tony Diaz
Deposited On:27 Apr 2011 16:08
Last Modified:09 Nov 2021 16:14

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