哈尔滨工程大学学报2011，Vol.32Issue(6)：754-759,6.DOI:10.3969/j.issn.1006-7043.2011.06.011
溴化锂水溶液气液界面微观结构的分子模拟
A molecular dynamics study on the microstructure of a liquid-vapor interface of a lithium bromide aqueous solution
摘要
Abstract
To study the micro-interface configuration of an aqueous LiBr solution which is used as an absorbent in an absorption refrigerator, dynamic molecular simulations were carried out to investigate the microstructure, longitudinal density profile, and interface thickness of the liquid-vapor interface of an aqueous LiBr solution with various concentrations at different temperatures. The radial distribution function between ions and oxygen or hydrogen atoms near the interface or in bulk as well as an orientation angle distribution function for water neighbored by ions were also computed. The simulation results show that liquid density increases while the interface thickness decreases gradually with the increase of the concentration of the solution as the temperature is constant. The liquid density decreases and the interface thickness increases with the increase of the temperature as the solution concentration is constant at 60%. The interface cannot affect the orientation order at 303. 15K with the solution concentration at 60%. Water structures neighbored by ions in the interface and in bulk are similar and the orientation order is not distinct with the increase of the temperature or the decrease of the solution concentration.关键词
溴化锂水溶液/密度分布/分子动力学/气液界面Key words
aqueous LiBr solution/ density profile/ molecular dynamics/ liquid-vapor interface分类
通用工业技术引用本文复制引用
朱蓓蓓,高洪涛..溴化锂水溶液气液界面微观结构的分子模拟[J].哈尔滨工程大学学报,2011,32(6):754-759,6.基金项目
国家自然科学基金资助项目(50476038,50976015). （50476038,50976015）
