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Quantum Molecular Dynamic Simulation of Proton Conducting Materials

  • G. Seifert
  • S. Hazebroucq
  • W. Münch
Part of the Topics in Applied Physics book series (TAP, volume 113)

Introduction

Computer simulations are powerful for the understanding of properties, reactions, and processes. Due to the improvement of both computer capabilities and new methods or algorithms, the investigated systems become more and more complex. Nowadays, these tools can be applied to any domain of chemistry to bring fundamental information concerning structures, reactivity, and properties on the components of the system of interest. The fuel-cell applications bring newer challenges, due to the complexity of model systems. The study of proton transport through polymeric membranes is not a routine task, due to the large timescale and the variety of possible mechanisms. The choice of theoretical chemistry allows to avoid any need for assumptions concerning the system.

The dynamical processes can be investigated in two different ways: the adiabatic processes, where the system remains in the electronic ground state and the nonadiabatic processes where electronic excitation, ionization...

Keywords

Density Functional Theory Proton Conductivity Local Density Approximation Proton Transport Quantum Molecular Dynamic 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer Science+Business Media, LLC 2009

Authors and Affiliations

  • G. Seifert
    • 1
  • S. Hazebroucq
    • 1
  • W. Münch
    • 2
  1. 1.Technische Universitä t DresdenInstitut für Physikalische ChemieGermany
  2. 2.EnBW, Energie Baden-Wurttemberg AGGermany

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