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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >High-Order Ca(II)-Chloro Complexes in Mixed CaCl2-LiCl Aqueous Solution: Insights from Density Functional Theory and Molecular Dynamics Simulations
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High-Order Ca(II)-Chloro Complexes in Mixed CaCl2-LiCl Aqueous Solution: Insights from Density Functional Theory and Molecular Dynamics Simulations

机译：CaCl2-LiCl混合水溶液中的高阶Ca（II）-氯配合物：密度泛函理论和分子动力学模拟的见解

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摘要

In this study, the structural characteristics of high-coordinated Ca-Cl complexes present in mixed CaCl2-LiCl aqueous solution were investigated using density functional theory (DFT) and molecular dynamics (MD) simulations. The DFT results show that [CaClx](2-x) (x = 4-6) clusters are quite unstable in the gas phase, but these clusters become metastable when hydration is considered. The MD simulations show that high coordinated Ca-chloro complexes are possible transient species that exist for up to nanoseconds in concentrated (11.10 mol.kg(-1)) Cl- solution at 273 and 298 K. As the temperature increases to 423 K, these high-coordinated structures tend to disassociate and convert into smaller clusters and single free ions. The presence of high-order Ca-Cl species in concentrated LiCl solution can be attributed to their enhanced hydration shell and the inadequate hydration of ions. The probability of the [CaClx](aq)(2-x) (x = 4-6) species being present in concentrated LiCl solution decreases greatly with increasing temperature, which also indicates that the formation of the high-coordinated Ca-Cl structure is related to its hydration characteristics.
机译：在这项研究中，使用密度泛函理论（DFT）和分子动力学（MD）模拟研究了混合的CaCl2-LiCl水溶液中存在的高配位Ca-Cl配合物的结构特征。 DFT结果表明，[CaClx]（2-x）（x = 4-6）团簇在气相中非常不稳定，但是当考虑水合作用时，这些团簇变得亚稳。 MD模拟表明，高配位的Ca-氯配合物是可能的瞬态物质，在浓度为（11.10 mol.kg（-1））的Cl-溶液中，在273和298 K下存在达纳秒。随着温度升高到423 K，这些高配位的结构往往会解离并转化为较小的簇和单个自由离子。浓LiCl溶液中高阶Ca-Cl物种的存在可归因于其增强的水合壳层和离子的水合不足。浓LiCl溶液中存在[CaClx]（aq）（2-x）（x = 4-6）的可能性随温度升高而大大降低，这也表明高配位Ca-Cl结构的形成与它的水合特性有关。

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