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溴化锂水溶液气液界面微观结构的分子模拟

DOI: doi:10.3969/j.issn.1006-7043.2011.06.011

Keywords: 溴化锂水溶液, 密度分布, 分子动力学, 气液界面

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Abstract:

为研究吸收式制冷机中吸收剂溴化锂水溶液气液界面的微观形态,采用分子动力学方法,分别对不同质量分数的溴化锂水溶液不同温度时气液界面的微观结构、密度分布、界面厚度,溴化锂水溶液界面处和液相处离子与水分子中氢、氧原子的径向分布函数以及离子周围水分子取向角的分布函数进行了计算与分析.模拟结果表明:温度一定时,随着溴化锂水溶液质量分数的增加,液相密度逐渐增加,界面厚度逐渐减小;对于质量分数为60%的溴化锂水溶液,随着温度的升高,液相密度逐渐减小,气液界面厚度增加;303.15K时,质量分数为60%的溴化锂水溶液中界面的出现并未影响离子周围水分子的取向的有序性;随着温度的升高或溴化锂水溶液质量分数的减小,近界面处与液相处周围水分子的结构变得相似,离子周围水分子的取向的有序性不再很明显.

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