高盐溶液蒸发过程中的分子动力学模拟与研究  

Study on evaporation process of high salt solution with MD method

作　　者：吴少文 颜子涵 齐孝圣 吴志根[1,3] WU Shao-Wen;YAN Zi-Han;QI Xiao-Sheng;WU Zhi-Gen(College of Environmental Science and Engineering,Tongji University,Shanghai 200092,China;School of Energy and Power Engineering,University of Shanghai for Science and Technology,Shanghai 200092,China;Shanghai Institute of Pollution Control and Ecological Safety,Shanghai 200092,China)

机构地区：[1]同济大学环境与科学工程学院,上海200092 [2]上海理工大学能源与动力学院,上海200092 [3]上海污染控制与生态安全研究院,上海200092

出　　处：《原子与分子物理学报》2023年第6期141-151,共11页Journal of Atomic and Molecular Physics

基　　金：国家重点研发计划项目(2019YFC1805204)。

摘　　要：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、CaCl_(2)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^(+)、Ca^(2+),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.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 processes of LiCl,KCl and CaCl_(2) solutions under heating conditions of 400 K and 500 K were studied by molecular dynamics simulation method,and the effects of four salt ions on the evaporation rates,water molecule orientation,hydrogen bond,solution structure and other properties were analyzed.It is shown that the increase of temperature will have a great influence on the evaporation rate,and will not change the position of the coordination hydration layer,but will obviously reduce the number of coordination water molecules of the ions,which will increase the proportion of active water molecules and evaporation rate.

关 键 词：高盐溶液 溶液蒸发 分子动力学模拟 

分 类 号：TK124[动力工程及工程热物理—工程热物理]