Lithium ion transport in a model of amorphous polyethylene oxide

P. T. Boinske; L. Curtiss; J. W. Halley; B. Lin; A. Sutjianto

doi:10.1007/BF01185677

Lithium ion transport in a model of amorphous polyethylene oxide

P. T. Boinske, L. Curtiss, J. W. Halley, B. Lin, A. Sutjianto

Physics and Astronomy (Twin Cities)

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

26 Scopus citations

Abstract

We have made a molecular dynamics study of transport of a single lithium ion in a previously reported model of amorphous polyethylene oxide. New ab initio calculations of the interaction of the lithium ion with 1,2-dimethoxyethane and with dimethyl ether are reported which are used to determine force fields for the simulation. We report preliminary calculations of solvation energies and hopping barriers and a calculation of the ionic conductivity which is independent of any assumptions about the mechanism of ion transport. We also report some details of a study of transport of the trapped lithium ion on intermediate time and length scales.

Original language	English (US)
Pages (from-to)	385-402
Number of pages	18
Journal	Journal of Computer-Aided Materials Design
Volume	3
Issue number	1-3
DOIs	https://doi.org/10.1007/BF01185677
State	Published - 1996

Keywords

Batteries
Lithium
Polyethylene oxide
Transport

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

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10.1007/BF01185677

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abstract = "We have made a molecular dynamics study of transport of a single lithium ion in a previously reported model of amorphous polyethylene oxide. New ab initio calculations of the interaction of the lithium ion with 1,2-dimethoxyethane and with dimethyl ether are reported which are used to determine force fields for the simulation. We report preliminary calculations of solvation energies and hopping barriers and a calculation of the ionic conductivity which is independent of any assumptions about the mechanism of ion transport. We also report some details of a study of transport of the trapped lithium ion on intermediate time and length scales.",

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T1 - Lithium ion transport in a model of amorphous polyethylene oxide

AU - Boinske, P. T.

AU - Curtiss, L.

AU - Halley, J. W.

AU - Lin, B.

AU - Sutjianto, A.

PY - 1996

Y1 - 1996

N2 - We have made a molecular dynamics study of transport of a single lithium ion in a previously reported model of amorphous polyethylene oxide. New ab initio calculations of the interaction of the lithium ion with 1,2-dimethoxyethane and with dimethyl ether are reported which are used to determine force fields for the simulation. We report preliminary calculations of solvation energies and hopping barriers and a calculation of the ionic conductivity which is independent of any assumptions about the mechanism of ion transport. We also report some details of a study of transport of the trapped lithium ion on intermediate time and length scales.

AB - We have made a molecular dynamics study of transport of a single lithium ion in a previously reported model of amorphous polyethylene oxide. New ab initio calculations of the interaction of the lithium ion with 1,2-dimethoxyethane and with dimethyl ether are reported which are used to determine force fields for the simulation. We report preliminary calculations of solvation energies and hopping barriers and a calculation of the ionic conductivity which is independent of any assumptions about the mechanism of ion transport. We also report some details of a study of transport of the trapped lithium ion on intermediate time and length scales.

KW - Batteries

KW - Lithium

KW - Polyethylene oxide

KW - Transport

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JO - Journal of Computer-Aided Materials Design

JF - Journal of Computer-Aided Materials Design

IS - 1-3

ER -

Lithium ion transport in a model of amorphous polyethylene oxide

Abstract

Keywords

UN SDGs

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