分子结构力学有限元分析方法估算多元醇液体热导率  

Estimation of thermal conductivity of polyols in liquid using finite element analysis in molecular structural mechanics

作　　者：仇明华[1,2] 刘万强[1,2] 岳明[1,2] 陈冠凡[1,2] 周勤俭[1] 

机构地区：[1]湖南科技大学化学化工学院,湖南湘潭411201 [2]教育部理论有机化学与分子功能重点实验室,湖南湘潭411201

出　　处：《分子科学学报》2018年第1期1-8,共8页Journal of Molecular Science

基　　金：国家自然科学基金资助项目(21472040)

摘　　要：将乙二醇分子模拟成一个多自由度无阻尼自由振动体系,用振动力学有限元分析方法中的空间刚架元对乙二醇分子结构隐氢图进行分析求解,可得到相应的分子结构固有频率.选择其中的基频、总频及其确定的Lennard-Jones势函数为模型参量,用于建立乙二醇液体热导率温度关联式,其相关系数高达0.994 5;用于建立乙二醇和1,2-丙二醇液体热导率-温度关联式,其相关系数高达0.999 8;用于建立乙二醇、1,2-丙二醇和丙三醇（甘油）3种液体热导率-温度关联式,其相关性高达0.997 6.结果表明：基于分子结构固有频率和Lennard-Jones势函数的热导率-温度关联式可用于不同温度下多元醇类液体热导率的预测和估算.In this work,modeling the ethylene glycol molecule as a system of undamped free vibration with multi-degree of freedom,the natural frequencies of the molecular structure were solved by the space frame element of finite element analysis methods in vibration mechanics.The fundament frequency and the sum frequency of them and the Lennard-Jones potential function of them were selected as model parameter to develop the correlation between temperature and thermal conductivity of ethylene glycol in liquid.When that was used in single molecule,double molecules and three molecules,the correlation coefficients between the thermal conductivity and model parameters are 0.994 5,0.999 8 and 0.997 6 respectively.The results show that the calculation method on the base of natural frequencies and Lennard-Jones potential function of molecular structure can be used in the estimation and the prediction of liquid thermal conductivity of polyols.

关 键 词：乙二醇 分子结构 有限元分析 固有频率 热导率 

分 类 号：O641[理学—物理化学]