Molecular dynamics simulation of water permeation through the Nafion membrane

被引：14

作者：

Li, Zhong-Zhen ^{[1
]}

Chen, Lei ^{[1
]}

Tao, Wen-Quan ^{[1
]}

机构：

[1] Xi An Jiao Tong Univ, Sch Energy & Power Engn, Minist Educ, Key Lab Thermofluid Sci & Engn, Xian, Shaanxi, Peoples R China

来源：

NUMERICAL HEAT TRANSFER PART A-APPLICATIONS | 2016年 / 70卷 / 11期

基金：

中国国家自然科学基金;

关键词：

POLYMER-ELECTROLYTE MEMBRANES; GAS-DIFFUSION LAYER; FUEL-CELL; ATOMISTIC SIMULATION; PROTON TRANSPORT; HYDRONIUM IONS; SORPTION; DESORPTION; MODEL;

D O I：

10.1080/10407782.2016.1230424

中图分类号：

O414.1 [热力学];

学科分类号：

摘要：

In this paper, the process of water permeation through Nafion membrane is investigated in the atomistic scale. Classic molecular dynamics (MD) simulation is carried out to determine the diffusion of water through the Nafion membrane. Interfacial transport is investigated with non-equilibrium MD simulation. Results indicate that the self-diffusion coefficients increase linearly with water content and agree well with the nuclear magnetic resonance (NMR) experimental results. The interfacial transport coefficients weakly depend on the water contents for high hydration levels and the interfacial resistance can be neglected compared with the diffusion resistance.

引用

页码：1232 / 1241

页数：10

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