Molecular dynamics simulations of lithium alkyl carbonates

被引：90

作者：

Borodin, Oleg ^{[1
]}

Smith, Grant D. ^{[1
]}

Fan, Peng ^{[1
]}

机构：

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

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2006年 / 110卷 / 45期

关键词：

D O I：

10.1021/jp0639142

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A quantum chemistry-based many-body polarizable force field has been developed for two model solid-electrolyte interphase (SEI) components: dilithium ethylene dicarbonate (Li2EDC) and lithium methyl carbonate (LiMC). Molecular dynamics (MD) simulations of amorphous Li2EDC and LiMC were performed at temperatures from 393 to 600 K. Simulations reveal that Li+ is coordinated by similar to 4.6 oxygen atoms from -COO- groups coming from different alkyl carbonate molecules. Charge transport in Li2EDC was found to be almost entirely due to Li+. The temperature dependence of the ionic conductivity of the SEI model compounds Li2EDC and LiMC was found to be significantly stronger than that of liquid electrolytes ( e. g., ethylene carbonate + LiTFSI), yielding extrapolated conductivities of the Li2EDC on order of 10(-10) S/cm at -30 degrees C.

引用

页码：22773 / 22779

页数：7

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