Molecular Dynamics Study on the Effect of Lewis Acid Centers in Poly(ethylene oxide)/LiClO4 Polymer Electrolyte

被引：17

作者：

Eilmes, Andrzej ^{[1
]}

Kubisiak, Piotr ^{[1
]}

机构：

[1] Jagiellonian Univ, Fac Chem, PL-30060 Krakow, Poland

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2011年 / 115卷 / 50期

关键词：

AB-INITIO; IONIC-CONDUCTIVITY; FORCE-FIELD; ABSOLUTE HARDNESS; BORATE ESTER; COMPLEXATION; STATE; POLARIZABILITIES; COORDINATION; SIMULATION;

D O I：

10.1021/jp208330h

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：

Molecular dynamics simulations employing a polarizable force field have been performed for the model poly(ethylene oxide)/LiClO4 electrolytes with boron or aluminum centers. Influence of Lewis acid centers on radial distribution functions, coordination numbers, percentage of free cations, diffusion coefficients and conductivity has been investigated. Results confirm the effect of acid centers on ion complexation and show that the properties of the electrolyte result from interplay of different interactions.

引用

页码：14938 / 14946

页数：9

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