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为研究界面活性剂在溴化锂吸收机组中对吸收过程的强化机理,采用分子动力学方法模拟303 K时的水、质量分数为60%的溴化锂水溶液以及分别添加不同量的乙醇、正辛醇(1-octanol)、仲辛醇(2-octanol)、异辛醇(2-ethyl-1hexanol)的水或溴化锂水溶液的汽液界面,并且分别对其密度分布、微观结构进行研究,计算分别添加上述醇类的溴化锂水溶液的汽液界面张力,计算结果与实验值相符.模拟结果显示:正辛醇、仲辛醇、异辛醇分子吸附在汽液界面并在界面处呈优势取向,即疏水烃基指向气相,亲水羟基指向液相;醇分子的亲水基尽可能多地趋向水分子,二者在界面处以氢键相互作用;醇分子的添加量为某一特定范围时,醇分子的烃基链在界面处产生较大摆动.
In order to study the enhancement mechanism of surfactant on the absorption process in lithium bromide absorption unit, the kinetics of 303 K water, 60% LiBr aqueous solution and different amounts of ethanol, n-octanol (1 -octanol, 2-octanol, 2-ethyl-1hexanol or lithium bromide aqueous solution, and the density distribution and the microstructure thereof were respectively studied to calculate the vapor-liquid interface of the above alcohol The calculated results are in good agreement with the experimental data. The simulation results show that n-octanol, sec-octanol and isooctanol molecules adsorb on the vapor-liquid interface and have a dominant orientation at the interface, In the gas phase, the hydrophilic hydroxyl groups point to the liquid phase. The hydrophilic groups of the alcohol molecules tend to migrate as much as possible to the water molecules, and hydrogen bonds interact with each other at the interface. When the amount of the alcohol molecules is within a specific range, A large swing occurs at the interface.