文献类型：期刊文献

英文题名：Molecular dynamics study of the transport properties and local structures of molten binary systems (Li, Na)Cl, (Li, K)Cl and (Na, K)Cl

作者：Wang, Jia[1];Wu, Jie[1];Sun, Ze[1];Lu, Guimin[1];Yu, Jianguo[1]

机构：[1]E China Univ Sci & Technol, Sch Resources & Environm Engn, Shanghai 200237, Peoples R China

年份：2015

卷号：209

起止页码：498

外文期刊名：JOURNAL OF MOLECULAR LIQUIDS

收录：;EI(收录号：20152500957643);WOS:【SCI-EXPANDED(收录号:WOS:000359958500063)】；

基金：We acknowledge the financial support provided by the National Natural Science Foundation Project of China (U1407202), the Specialized Research Fund for the Doctoral Program of Higher Education (New Teachers) (Grant 20120074120014), and the Fundamental Research Funds for the Central Universities (grant no. WB1414046).

语种：英文

外文关键词：Radial distribution functions; Density; Diffusion coefficient; Viscosity; Ionic conductivity

摘要：The structures and dynamic properties of molten alkali binary chlorides LiCI-NaCl, LiCl-KCl and KCI-NaCl at 1100 K have been calculated across the full composition range in this paper in detail by molecular dynamics simulations. The effects of Lid I on the local structures and transport properties as the self-diffusion coefficients, viscosities and ionic conductivities of molten NaCl and KCl as well as the mixing effects between NaCl and KCl have been calculated and analyzed. The results reveal that the Tosi-Fumi potential predicts negative composition dependence for density and positive composition dependences for ionic diffusivity and ionic conductivity as the contents of Lid 1 are increased for molten LiCl-NaCl and LiCl-KCl. As the KCl contents are increased, the ionic diffusivity of molten KCI-NaCl shows weak composition dependence. However, the density and ionic conductivity exhibit negative composition dependences. The transport performances of these mixed melts are dominated by the local structures and interatomic forces. The shear viscosities of the mixtures decrease firstly and then increase under the influences of these two factors. For molten KU or NaCl with the addition of a smaller cation (Lit), the interactions between counter ions and closed packs between anions are weakened, while closed packs between cations are promoted. What's more, the smaller the added ion is, the more pronounced the effects are. However, the addition of a larger cation presents the opposite effects. 2015 Elsevier B.V. All rights reserved.