Simulations of structure and transport in polymer electrolytes

Simulations implementing both Monte Carlo (MC) and molecular dynamics (MD) techniques were used to explore various aspects of polymer electrolytes. Evidence is presented to support the conclusion that collective behavior of ions determines much of the behavior of these complex materials. Simple theo...

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Bibliographic Details
Published in:Solid state ionics 1995-11, Vol.81 (3), p.171-181
Main Authors: Payne, Vilia Ann, Lonergan, Mark C., Forsyth, Maria, Ratner, Mark A., Shriver, Duward F., de Leeuw, Simon W., Perram, John W.
Format: Article
Language:English
Subjects:
Chemistry
Electrochemistry
Exact sciences and technology
General and physical chemistry
Properties of electrolytes: conductivity
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Summary:Simulations implementing both Monte Carlo (MC) and molecular dynamics (MD) techniques were used to explore various aspects of polymer electrolytes. Evidence is presented to support the conclusion that collective behavior of ions determines much of the behavior of these complex materials. Simple theories attributing ion transport to either single ions or clusters of three ions are inadequate to explain ion transport behavior; in particular, the Nernst-Einstein relation commonly used to discuss polymer electrolytes is almost certainly quantitatively inappropriate for these materials.
ISSN:0167-2738
1872-7689
DOI:10.1016/0167-2738(95)00188-C