Molecular Dynamics Modeling of the Conductivity of Lithiated Nafion Containing Nonaqueous Solvents

被引：15

作者：

Burlatsky, Sergei ^{[1
]}

Darling, Robert M. ^{[1
]}

Novikov, Dmitri ^{[1
]}

Atrazhev, Vadim V. ^{[2
,3
]}

Sultanov, Vadim I. ^{[3
]}

Astakhova, Tatiana Y. ^{[2
,3
]}

Su, Liang ^{[4
]}

Brushett, Fikile ^{[4
]}

机构：

[1] United Technol Res Ctr, E Hartford, CT 06108 USA

[2] Russian Acad Sci, Inst Biochem Phys, Moscow 119334, Russia

[3] Sci Technol LLC, Moscow 119334, Russia

[4] MIT, Dept Chem Engn, Cambridge, MA 02139 USA

来源：

JOURNAL OF THE ELECTROCHEMICAL SOCIETY | 2016年 / 163卷 / 10期

关键词：

IONIC-CONDUCTIVITY; POLYMER ELECTROLYTE; DIMETHYL-SULFOXIDE; PROTON TRANSPORT; WATER-UPTAKE; FORCE-FIELD; LITHIUM ION; SIMULATION; MEMBRANE; METHANOL;

D O I：

10.1149/2.0461610jes

中图分类号：

O646 [电化学、电解、磁化学];

学科分类号：

081704 ;

摘要：

We use molecular dynamics to predict the ionic conductivities of lithiated Nafion perfluorinated ionomeric membranes swelled in dimethyl sulfoxide (DMSO) and acetonitrile (ACN). The experimental conductivity of lithiated Nafion swollen with DMSO is two orders of magnitude higher than with ACN. Conversely, the mobility of Li+ ions in a solution of LiPF6 in ACN is approximately six times higher than in DMSO. In this work, we demonstrate that the ionic conductivity of Nafion is substantially governed by the concentration of free Li+ ions, i.e. by the degree of dissociation of the Li+ and SO3- pairs, and that the inherent mobility of Li+ in different solvents is of secondary importance. (C) The Author(s) 2016. Published by ECS. All rights reserved.

引用

页码：A2232 / A2239

页数：8

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