| 氨水溶液汽液界面微观结构的分子模拟 |
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| 引用本文： | 朱蓓蓓,高洪涛.氨水溶液汽液界面微观结构的分子模拟[J].计算机与应用化学,2009,26(7). |
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| 作者姓名： | 朱蓓蓓 高洪涛 |
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| 作者单位： | 大连海事大学轮机工程学院,辽宁,大连,116026 |
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| 基金项目： | 国家自然科学基金，教育部留学回国人员科研启动基金，大连市基金(留学回国人员科研基金)，大连市科技计划项目 |
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| 摘 要： | 为研究吸收式制冷机常用工质对氨水溶液的微观形态,采用分子动力学方法:蛙跳法积分运动方程,Ewald加和方法计算库仑相互作用,分别对不同摩尔浓度的氨水溶液的汽液界面的微观结构、密度分布、界面厚度、界面张力进行r分析与计算,并拟合出界面厚度随氨水溶液摩尔浓度变化的线性关系式.结果表明:氨分子比水分子更容易吸附于汽液界面处,随着氨水溶液摩尔浓度的增加,汽液界面厚度增加,汽液界面张力减小,变化趋势与实验一致.界面张力的计算值从计算结果的量级和数量上看,与实验值接近.
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| 关 键 词： | 氨水溶液 密度分布 界面张力 分子模拟 |
The microstructure of liquid-vapor interface of ammonia-water mixture:a molecular dynamics study |
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| Zhu Beibei,Gao Hongtao.The microstructure of liquid-vapor interface of ammonia-water mixture:a molecular dynamics study[J].Computers and Applied Chemistry,2009,26(7). |
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| Authors: | Zhu Beibei Gao Hongtao |
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| Affiliation: | College of Marine Engineering;Dalian Maritime University;Dalian;116026;Liaoning;China |
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| Abstract: | Molecular dynamics simulations(MD) were carried out to investigate the microstructure,longitudinal density profile,interface thickness and interface tension of the liquid-vapor interface of ammonia-water mixture with various concentration of ammonia as a working fluid commonly used in absorption refrigerator.The MD method makes use of leap-frog algorithm to solve the equations of motion and Ewald summation method to calculate the long-range interactions.The linear function formula between interface thicknes... |
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| Keywords: | ammonia-water mixture density profile interface tension molecular dynamics simulation |
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