期刊
JOURNAL OF THE ELECTROCHEMICAL SOCIETY
卷 161, 期 8, 页码 E3042-E3048出版社
ELECTROCHEMICAL SOC INC
DOI: 10.1149/2.007408jes
关键词
-
资金
- Australian Research Council [DP110103388]
- National Computing Infrastructure [v91]
- Victorian Life Sciences Computation Initiative [VR0252]
- Deutscher Akademischer Austauschdienst
- Australian Government
We present the first density functional theory (DFT) molecular dynamics (MD) study of metal-molten-salt solutions using the isobaric-isothermal (NpT) ensemble. We study solutions of excess sodium in molten sodium chloride of concentrations ranging from 0 to 11% Na. We use the Widom particle insertion method to calculate the chemical potential of sodium across this concentration range, and find the solubility limit to be between 3 to 6%, in excellent agreement with the experimental solubility limit. We use the same particle insertion method to calculate the standard reduction potential of sodium in molten sodium chloride as 3.9 +/- 0.6 V, in good agreement with the experimental value of 3.18 V. We demonstrate the robustness of our DFT-MD particle insertion method, and discuss applications of our method to modeling electrowinning recycling processes of rare earth metals. (C) 2014 The Electrochemical Society. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据