Simulations of structure and transport in polymer electrolytes

Vilia Ann Payne; Mark C. Lonergan; Maria Forsyth; Mark A. Ratner; Duward F. Shriver; Simon W. de Leeuw; John W. Perram

doi:10.1016/0167-2738(95)00188-C

Simulations of structure and transport in polymer electrolytes

Vilia Ann Payne, Mark C. Lonergan, Maria Forsyth, Mark A. Ratner, Duward F. Shriver, Simon W. de Leeuw, John W. Perram

Northwestern University

Research output: Contribution to journal › Article › peer-review

15 Citations (Scopus)

Abstract

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.

Original language	English
Pages (from-to)	171-181
Number of pages	11
Journal	Solid State Ionics
Volume	81
Issue number	3-4
DOIs	https://doi.org/10.1016/0167-2738(95)00188-C
Publication status	Published - Nov 1 1995

ASJC Scopus subject areas

Chemistry(all)
Materials Science(all)
Condensed Matter Physics

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AU - Payne, Vilia Ann

AU - Lonergan, Mark C.

AU - Forsyth, Maria

AU - Ratner, Mark A.

AU - Shriver, Duward F.

AU - de Leeuw, Simon W.

AU - Perram, John W.

PY - 1995/11/1

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N2 - 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.

AB - 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.

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Simulations of structure and transport in polymer electrolytes

Abstract

ASJC Scopus subject areas

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