Understanding the Lithium Transport within a Rouse-Based Model for a PEO/LiTFSI Polymer Electrolyte

被引：171

作者：

Diddens, Diddo ^{[1
,2
]}

Heuer, Andreas ^{[1
,2
]}

Borodin, Oleg ^{[3
]}

机构：

[1] Univ Munster, Inst Phys Chem, D-48149 Munster, Germany

[2] NRW Grad Sch Chem, D-48149 Munster, Germany

[3] Univ Utah, Dept Mat Sci & Engn, Salt Lake City, UT 84112 USA

来源：

MACROMOLECULES | 2010年 / 43卷 / 04期

关键词：

MOLECULAR-DYNAMICS SIMULATIONS; POLARIZABLE FORCE-FIELDS; POLY(ETHYLENE OXIDE); IONIC-CONDUCTIVITY; LI+ TRANSPORT; MOBILITY; DIFFUSION; LITFSI; LIN(SO2CF3)(2); MECHANISM;

D O I：

10.1021/ma901893h

中图分类号：

O63 [高分子化学（高聚物）];

学科分类号：

070305 ; 080501 ; 081704 ;

摘要：

MD simulations of poly(ethylene oxide) (PEO) doped with lithium-bis(trifluoro-methane)sulfonimide (LiTFSI) are analyzed with respect to the cation dynamics, the PEO dynamics as well as their coupling. Different cation transport mechanisms call be identified. These observations call be interpreted in terms of a recently proposed model of cation transport in polymer electrolytes. The model was capable of reproducing the lithium mean square displacement and self-diffusion coefficient. Because of the importance of interchain ion transfers for long-range ion transport, additional focus lies on the analysis of cations coordinated by two PEO chains, which is a common motif in this system.

引用

页码：2028 / 2036

页数：9

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