Abstract

An integrated approach is used to study the local structure and molecular mobility in the ternary system LiNO₃–NaNO₃–H₂O. Coefficients of self-diffusion are measured via NMR on ¹H and ⁷Li nuclei for a binary aqueous solution of LiNO₃ and two series of a ternary solution. It is found that when 0.5 mol/kg NaNO₃ is added, the mobility of lithium cations and water molecules is virtually the same as in the binary solution of LiNO₃. This effect is studied by means of molecular dynamics. The structure of the solution at the molecular level is considered in detail with quantitative analysis of variants of the composition of the solvate shells of ions. It is established that adding NaNO₃ salt to the lithium solution in the considered range of concentrations has a fairly weak effect on the solvation of lithium cations. When 0.5 mol/kg NaNO₃ is added, the local environment of the lithium cation is virtually the same as the one in the binary solution of LiNO₃, and the resulting excess of nitrate anions is predominantly redistributed to structures formed in the local environment of sodium cations.

中文翻译：

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根据分子动力学模拟的数据，室温下三元体系 LiNO3–NaNO3–H2O 的局部结构和分子迁移率

摘要

采用综合方法研究三元体系 LiNO ₃ -NaNO ₃ -H ₂ O 中的局部结构和分子迁移率。通过 NMR 对LiNO 的二元水溶液的¹ H 和⁷ Li 核测量自扩散系数₃和两个系列的三元解决方案。发现添加0.5 mol/kg NaNO _{3时，锂离子和水分子的迁移率与LiNO 3}二元溶液中的迁移率基本相同. 这种效应是通过分子动力学研究的。通过对离子的溶剂化物壳组成的变体进行定量分析，详细考虑了分子水平上的溶液结构。已确定在所考虑的浓度范围内向锂溶液中添加 NaNO ₃盐对锂阳离子的溶剂化具有相当弱的影响。当添加 0.5 mol/kg NaNO _{3时，锂阳离子的局部环境与 LiNO 3}二元溶液中的环境几乎相同，由此产生的过量硝酸根阴离子主要重新分配到在局部环境中形成的结构中。钠离子。