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首页» 过刊浏览» 2016» Vol. 1» Issue (3) 493-502     DOI : 10.3969/j.issn.2096-1693.2016.03.046
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航空煤油冰点及黏温关系的分子动力学模拟
陈雪娇,侯磊,李师瑶
中国石油大学(北京)油气管道输送安全国家工程实验室/石油工程教育部重点实验室/城市油气输配技术北京市重点实验室,北京 102249
Molecular dynamics simulation of freezing point and viscosity-temperature relationship of aviation kerosene
CHEN Xuejiao, HOU Lei, LI Shiyao
National Engineering Laboratory for Pipeline Safety/ MOE Key Laboratory of Petroleum Engineering /Beijing Key Laboratory of Urban Oil and Gas Distribution Technology, China University of Petroleum-Beijing, Beijing 102249, China

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摘要  航空煤油的冰点和黏温特性是衡量煤油低温流动性的重要质量指标。本文以某航空煤油的碳数分布、碳氢质量比、芳香烃饱和烃质量比等参数为依据,建立了5种烃混合的煤油体系模型,进行了分子动力学模拟。根据密度和扩散系数随温度的变化预测了煤油体系的冰点,模拟冰点值与实验结果一致;通过计算径向分布函数分析了冰点温度附近煤油体系内部的微观结构,发现同种分子间的聚集是影响煤油冰点温度的主要原因,芳香烃对煤油体系冰点的影响大于链状饱和烃的影响;采用Rouse Model模拟了煤油体系的黏温关系,模拟黏温指数与通过实验拟合的黏温指数相同,模拟黏度随温度的变化趋势与实验结果一致。
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关键词 : 航空煤油; 分子动力学; 冰点; 间接模拟; 黏温关系
Abstract

  Freezing point and viscosity-temperature relationship are important quality indexes for evaluating low temperature fluidity of aviation kerosene. A kerosene model composing of 5 alkane molecules was established based on a carbon number distribution, carbon/hydrogen mass ratio and aromatic hydrocarbons/saturated hydrocarbons mass ratio. The kerosene model was studied by molecular dynamics simulation. Freezing point was predicted according to the sudden change of density-temperature and diffusion coefficient-temperature curves and the simulated freezing point is consistent with the experimental value. The radial distribution function was simulated to analyze the microstructure of kerosene modelled at temperatures close to freezing point. The results showed that aggregation between like molecules was the main reason that influenced the freezing point. Aromatic hydrocarbons had greater influence than saturated hydrocarbons on the freezing point. The Rouse Model was employed to study the viscosity-temperature relationship of the kerosene model. The simulated viscosity index was identical to test data, showing good agreement between simulated and experimental viscosity changes with temperature.

Key words: aviation kerosene ; molecular dynamics ; freezing point ; indirect simulation ; viscosity-temperature relationship
收稿日期: 2016-11-15     
PACS:    
基金资助:国家自然科学基金面上项目(51674276)和国家自然科学基金重点项目(资助U1562212)联合资助
通讯作者: houleicup@126.com
引用本文:   
陈雪娇,侯磊,李师瑶. 航空煤油冰点及黏温关系的分子动力学模拟[J]. 石油科学通报, 2016, 1(3): 493-502. CHEN Xuejiao, HOU Lei, LI Shiyao. Molecular dynamics simulation of freezing point and viscosity-temperature relationship of aviation kerosene. 石油科学通报, 2016, 1(3): 493-502.
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