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首页> 外文会议>Solid State Crystals: Growth and Characterization >Computer simulations of highly-concentrated aqueous solutions of ionic salts: modeling of the pre-crystallization phases
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Computer simulations of highly-concentrated aqueous solutions of ionic salts: modeling of the pre-crystallization phases

机译：高浓度离子盐水溶液的计算机模拟：预结晶阶段的建模

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Abstract: The computer simulation method has been applied to study the structure of aqueous solutions of simple ionic salts in the region of very high concentrations. Most of the calculations were performed using different versions of the molecular dynamics method for sodium chloride, lithium chloride and sodium hydroxide solutions. The concentrations ranged from 0.5 M to saturated solutions, in some cases as much as 20 M. The structures of hydration shells of the ions were analyzed using such tools as radial distribution functions, Voronoi tessellations, O'Keeffe coordination numbers, etc. Particularly careful analysis was applied to the topological properties of the ionic structures in solution. Ruff's theory of ionic quasi-lattices in concentrated solutions was investigated for LiCl, NaCl, NaOH and MgCl$-2$/ solutions. The distributions of the number of faces of the Voronoi polyhedra were calculated for the ionic substructures in the configurations produced by the molecular dynamics simulation. The increase of the salt concentration causes evolution of these distributions towards appearance of predominant geometries of the Voronoi polyhedra, what is reflected by the appearance of the peaks at certain numbers of faces of the polyhedra. This provides a proof for existence of the ordered structures of ions in the solution. !15
机译：摘要：计算机模拟方法已被用于研究高浓度区域中简单离子盐水溶液的结构。大多数计算是使用不同版本的分子动力学方法对氯化钠，氯化锂和氢氧化钠溶液进行的。浓度范围从0.5 M到饱和溶液，在某些情况下高达20M。使用诸如径向分布函数，Voronoi镶嵌，O'Keeffe配位数等工具分析离子的水化壳结构。分析应用于溶液中离子结构的拓扑性质。研究了拉夫关于浓溶液中离子准晶格的LiCl，NaCl，NaOH和MgCl $ -2 $ /溶液的理论。计算了分子动力学模拟产生的构型中离子亚结构的Voronoi多面体的面数分布。盐浓度的增加导致这些分布向着Voronoi多面体的主要几何形状的方向发展，这反映在某些多面体面的峰的出现上。这为溶液中离子有序结构的存在提供了证明。 ！15

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