Polymer geometry and Li+ conduction in poly(ethylene oxide)

L. Gitelman; M. Israeli; A. Averbuch; M. Nathan; Z. Schuss; D. Golodnitsky

doi:10.1016/j.jcp.2008.06.006

Polymer geometry and Li⁺ conduction in poly(ethylene oxide)

L. Gitelman, M. Israeli, A. Averbuch, M. Nathan, Z. Schuss, D. Golodnitsky

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

20 Scopus citations

Abstract

We study the effect of molecular shape on Li⁺ conduction in dilute and concentrated polymer electrolytes (LiI:P(EO)_n(3 ≤ n ≤ 100)). We model the transport-diffusion of interacting Li⁺ ions in the helical PEO molecule as Brownian motion in a field of electrical force. Our model demonstrates that ionic conductivity of the amorphous PE structure is increased by mechanical stretching due to the unraveling of loops in the polymer molecule and to increased order. The enhancement of the ionic conductivity in the stretch direction, observed in our Brownian simulations, is in agreement with experimental results. We find an up to 40-fold increase in the LiI P(EO)₇ conductivity, which is also in agreement with experimental results. The good agreement with experiment lends much credibility to our physical model of conductivity.

Original language	English
Pages (from-to)	8437-8447
Number of pages	11
Journal	Journal of Computational Physics
Volume	227
Issue number	18
DOIs	https://doi.org/10.1016/j.jcp.2008.06.006
State	Published - 10 Sep 2008
Externally published	Yes

Bibliographical note

Funding Information:
The first four authors were supported by Grant # 2004403 from the US–Israel Binational Science Foundation. The research of Z.S. was partially supported by a research grant from TAU.

Funding

The first four authors were supported by Grant # 2004403 from the US–Israel Binational Science Foundation. The research of Z.S. was partially supported by a research grant from TAU.

Funders	Funder number
United States-Israel Binational Science Foundation
Tel Aviv University

Keywords

Brownian motion
Conductivity
Lithium battery
PEO
Polymer molecule
Simulation

Access to Document

10.1016/j.jcp.2008.06.006

Cite this

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title = "Polymer geometry and Li+ conduction in poly(ethylene oxide)",

abstract = "We study the effect of molecular shape on Li+ conduction in dilute and concentrated polymer electrolytes (LiI:P(EO)n(3 ≤ n ≤ 100)). We model the transport-diffusion of interacting Li+ ions in the helical PEO molecule as Brownian motion in a field of electrical force. Our model demonstrates that ionic conductivity of the amorphous PE structure is increased by mechanical stretching due to the unraveling of loops in the polymer molecule and to increased order. The enhancement of the ionic conductivity in the stretch direction, observed in our Brownian simulations, is in agreement with experimental results. We find an up to 40-fold increase in the LiI P(EO)7 conductivity, which is also in agreement with experimental results. The good agreement with experiment lends much credibility to our physical model of conductivity.",

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AU - Gitelman, L.

AU - Israeli, M.

AU - Averbuch, A.

AU - Nathan, M.

AU - Schuss, Z.

AU - Golodnitsky, D.

N1 - Funding Information: The first four authors were supported by Grant # 2004403 from the US–Israel Binational Science Foundation. The research of Z.S. was partially supported by a research grant from TAU.

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N2 - We study the effect of molecular shape on Li+ conduction in dilute and concentrated polymer electrolytes (LiI:P(EO)n(3 ≤ n ≤ 100)). We model the transport-diffusion of interacting Li+ ions in the helical PEO molecule as Brownian motion in a field of electrical force. Our model demonstrates that ionic conductivity of the amorphous PE structure is increased by mechanical stretching due to the unraveling of loops in the polymer molecule and to increased order. The enhancement of the ionic conductivity in the stretch direction, observed in our Brownian simulations, is in agreement with experimental results. We find an up to 40-fold increase in the LiI P(EO)7 conductivity, which is also in agreement with experimental results. The good agreement with experiment lends much credibility to our physical model of conductivity.

AB - We study the effect of molecular shape on Li+ conduction in dilute and concentrated polymer electrolytes (LiI:P(EO)n(3 ≤ n ≤ 100)). We model the transport-diffusion of interacting Li+ ions in the helical PEO molecule as Brownian motion in a field of electrical force. Our model demonstrates that ionic conductivity of the amorphous PE structure is increased by mechanical stretching due to the unraveling of loops in the polymer molecule and to increased order. The enhancement of the ionic conductivity in the stretch direction, observed in our Brownian simulations, is in agreement with experimental results. We find an up to 40-fold increase in the LiI P(EO)7 conductivity, which is also in agreement with experimental results. The good agreement with experiment lends much credibility to our physical model of conductivity.

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KW - Conductivity

KW - Lithium battery

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