Multi-scale First-Principles Modeling of Three-Phase System of Polymer Electrolyte Membrane Fuel Cel

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Description

The three-phase system consisting of Nafion, graphite and platinum in the presence of water is studied using molecule dynamics simulation. The force fields describing the molecular interaction between the components in the system are developed to reproduce the energies calculated from density functional theory modeling. The configuration of such complicated three-phase system is predicted through MD simulations. The nanophase-segregation and transport properties are investigated from the equilibrium state. The coverage of the electrolyte on the platinum surface and the dissolution of oxygen are analyzed.

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155 - 160

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Brunello, Giuseppe; Choi, Ji; Harvey, David & Jang, Seung July 1, 2012.

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Description

The three-phase system consisting of Nafion, graphite and platinum in the presence of water is studied using molecule dynamics simulation. The force fields describing the molecular interaction between the components in the system are developed to reproduce the energies calculated from density functional theory modeling. The configuration of such complicated three-phase system is predicted through MD simulations. The nanophase-segregation and transport properties are investigated from the equilibrium state. The coverage of the electrolyte on the platinum surface and the dissolution of oxygen are analyzed.

Physical Description

155 - 160

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  • Journal Name: ECS Transactions; Journal Volume: 50; Journal Issue: 2; Conference: 222nd ECS Meeting, Honolulu, Hawai’I, October 7 -12, 2012

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  • Report No.: DOE/E0000466-11
  • Grant Number: EE0000466
  • DOI: 10.1149/05002.0155ecst | External Link
  • Office of Scientific & Technical Information Report Number: 1084696
  • Archival Resource Key: ark:/67531/metadc840200

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  • July 1, 2012

Added to The UNT Digital Library

  • May 19, 2016, 9:45 a.m.

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  • July 22, 2016, 4:23 p.m.

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Brunello, Giuseppe; Choi, Ji; Harvey, David & Jang, Seung. Multi-scale First-Principles Modeling of Three-Phase System of Polymer Electrolyte Membrane Fuel Cel, article, July 1, 2012; United States. (digital.library.unt.edu/ark:/67531/metadc840200/: accessed November 18, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.