摘要
采用分子动力学方法分析303.15 K时,添加不同量异辛醇的水或溴化锂水溶液汽液界面的微观结构,发现;未吸收水蒸气时,当异辛醇较少时,醇分子在界面处分布不均匀;当异辛醇较多时,异辛醇在界面处均匀分布,但排列比较松散;随着异辛醇数目的继续增加,异辛醇在界面处形成双层结构。异辛醇亲水羟基中的氢与阴离子存在氢键作用,而阳离子与异辛醇的氧之间存在着较强的静电相互作用。在非平衡条件下,采用分子动力学方法对添加或未添加正辛醇的溴化锂水溶液吸收水蒸气的动态过程模拟0到100ps,发现;加有正辛醇的溴化锂水溶液与未添加正辛醇的溴化锂水溶液相比,吸收的水分子数目明显增多。
Molecular simulations are carried out to analyze the liquid-vapor interface microstructure of water or lithium bromide aqueous solution with different amount of 2-ethyl-1-hexanol at 303.15K. It is found that in the absence of absorption, when the 2-ethyl-1-hexanol concentration is slightly lower, the alcohols distribute nonuniformly; when the alcohol concentration is slightly higher, the alcohols distribute uniformly and loosely on the interface; when the alcohol concentration is the most in this study, the alcohol molecules can form bilayers on the liquid-vapor interface. The hydrogen bond interactions between alcohol hydroxyl hydrogen and anion exists, and there are much stronger electrostatic interactions between alcohol oxygen and cation. The molecular dynamics simulations under non-equilibrium condition are performed to study the dynamic process of water vapor absorption into lithium bromide aqueous solution with or without 1-octanol. The simulation results show that in comparison to the lithium bromide aqueous solution without 1-octanol, the aqueous solution with 1-octanol can absorpt more water molecules distinctly for 100 ps.
出处
《工程热物理学报》
EI
CAS
CSCD
北大核心
2010年第3期381-384,共4页
Journal of Engineering Thermophysics
基金
国家自然科学基金资助项目(No.50476038
No.50776011
No.50976015)
教育部留学回国人员科研启动基金项目(教外司留[2005]383号)
大连市基金资助项目(2004年留学回国人员科研基金)
大连市科技计划项目(No.2006A10GX056)
关键词
表面活性剂
分子模拟
吸收
alcohol surfactant
molecular simulation
absorption
