高盐溶液蒸发过程中的分子动力学模拟与研究

随着我国工业的快速发展，如何减量化处理工业排放的高盐废水已经成为了亟待解决的环境问题.在处理高盐废水的各种工艺中，热蒸发技术因具备脱盐效果好，灵活性好等特点得到了广泛应用.本文从微观角度出发，采用分子动力学模拟方法研究了LiCl、KCl、CaCl₂三种溶液在400 K和500 K两种温度加热条件下的蒸发过程，分析了Li⁺、K⁺、Ca²⁺,Cl^-四种盐离子对蒸发速率、水分子取向、氢键、溶液结构等性质的影响.研究结果表明温度的提升会对蒸发速率产生极大影响，温度的提高不会改变配位水化层的位置但会明显减少离子的配位水分子数，有利于提高活跃水分子的占比和蒸发速率.

Simulation Study on Evaporation Process of High Salt Solution

With the rapid development of industry, how to reduce the amount of high-salt wastewater has become a serious environmental problem that needs to be solved urgently. Among various processes for treating high-salt wastewater, thermal evaporation technology has been widely used due to its good desalination effect and flexibility. In this paper, from the microscopic point of view, the evaporation process of LiCl, KCl and CaCl2 solutions under heating conditions of 400K and 500K was studied by molecular dynamics simulation method, the evaporation rate of four salt ion pairs, water molecule orientation, hydrogen bond, solution structure and other properties. It has been shown that the increase of temperature will have a great influence on the evaporation rate, and the increase of temperature will not change the position of the coordination hydration layer but will obviously reduce the number of coordination water molecules of the ions.