Molecular dynamics simulation of lithium ion mobility in a PEO surface

被引：25

作者：

Aabloo, A

Thomas, J

机构：

[1] Uppsala Univ, Angstrom Lab, SE-75121 Uppsala, Sweden

[2] Univ Tartu, Ctr Technol, EE-2400 Tartu, Estonia

来源：

SOLID STATE IONICS | 2001年 / 143卷 / 01期

关键词：

molecular dynamics simulation; ion mobility; PEO surface;

D O I：

10.1016/S0167-2738(01)00836-0

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 [物理化学]; 081704 [应用化学];

摘要：

A model for a poly(ethylene oxide) (PEO) host polymer surface, which was developed earlier, is exploited to probe the ionic distribution for Li+ and Cl- ions in the PEO surface for an effective composition LiCl.(PEO)(213) at 400 K. The local structural situation around the Lit ions was analyzed specifically. Two general situations are observed: Li+ ions lying deeper into the bulk tend to be associated with one Cl- and two oxygens; nearer the surface, they coordinate five ether oxygens belonging to the same PEO chain. The ratio between the two cases (Cl- + 2O:5O) moves smoothly from ca. 30:70 in the bulk to ca. 45:55 in the surface region. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：83 / 87

页数：5

共 11 条

[1]

Molecular dynamics simulations of a poly(ethylene oxide) surface [J].