COLLABORATIVE RESEARCH AND DEVELOPMENT (CR&D) Delivery Order 0067: Molecular Simulations for Hydrated Polymer Fuel Membranes

Abstract

This research in support of the Air Force Research Laboratory Materials and Manufacturing Directorate was conducted at Wright-Patterson AFB, Ohio from 7 December 2006 through 1 August 2007. The effects of hydration level and temperature on solvent dynamics and nano-structural morphology for two polymers which show promise as membranes in polymer electrolyte fuel cells; sulfonated poly (thioether sulfone) (SPTES) and Nafion-117 were studied via molecular dynamics simulations. Solvent molecule behavior was characterized and examined according to proximity to polar side groups on the respective polymer chains. In addition to solvent linear diffusion and molecule vector rotation analysis, velocity autocorrelation was used to identify oscillatory molecule motions. Hydrogen bonding among solvent molecules and with polar groups was identified according to geometric criteria. It was found that these bonds are amenable to proton transfer.

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Document Details

Document Type
Technical Report
Publication Date
Nov 01, 2007
Accession Number
ADA530606

Entities

People

  • James Moller

Organizations

  • Universal Technology Corporation (United States)

Tags

Communities of Interest

  • Air Platforms

DTIC Thesaurus Topics

  • Air Force
  • Air Force Research Laboratories
  • Autocorrelation
  • Cells
  • Computational Science
  • Density Functional Theory
  • Dynamics
  • Fluoropolymers
  • Fuel Cells
  • Hydration
  • Hydrogen
  • Materials
  • Membranes
  • Military Research
  • Molecular Dynamics
  • Molecules
  • Simulations

Fields of Study

  • Materials science

Readers

  • Aerospace Research.
  • Polymer Science and Technology
  • Quantum Chemistry

Technology Areas

  • Biotechnology