用振动力学有限元分析方法估算多类烃的液体热导率

doi:10.11949/j.issn.0438-1157.20151546

化工学报 ›› 2016, Vol. 67 ›› Issue (7): 2672-2678.DOI: 10.11949/j.issn.0438-1157.20151546

用振动力学有限元分析方法估算多类烃的液体热导率

仇明华^1,2, 刘万强^1,2, 陈冠凡¹, 刘凤萍¹, 岳明¹

1. 湖南科技大学化学化工学院, 湖南湘潭 411201;
2. 理论有机化学与功能分子教育部重点实验室, 湖南湘潭 411201

收稿日期:2015-10-13 修回日期:2016-01-23 出版日期:2016-07-05 发布日期:2016-07-05
通讯作者: 刘万强
基金资助:
国家自然科学基金项目（21472040，21202043）；湖南省教育厅科学研究项目（13C302）。

Conductivity estimates of liquid hydrocarbons by finite element analysis in vibration mechanics

QIU Minghua^1,2, LIU Wanqiang^1,2, CHEN Guanfan¹, LIU Fengping¹, YUE Ming¹

1. School of Chemistry and Chemical Engineering, Hunan University of Science and Technology, Xiangtan 411201, Hunan, China;
2. Key Laboratory of Theoretical Organic Chemistry and Functional Molecule, Ministry of Education, Xiangtan 411201, Hunan, China

Received:2015-10-13 Revised:2016-01-23 Online:2016-07-05 Published:2016-07-05
Supported by:
supported by the National Natural Science Foundation of China (21472040, 21202043) and the Science Research Project of Hunan Provincial Department of Education(13C302).

摘要/Abstract

摘要：

将烃分子结构模拟成弹性体，用振动力学有限元分析方法对分子3D结构进行有限元分析，建立分子结构体系的刚度矩阵和多自由度振动方程，用MATLAB软件包求解得到分子结构固有频率和刚度矩阵特征值，将分子结构固有频率和刚度矩阵特征值作为参数，用多元回归方法建立液态烃类热导率QSPR模型。该模型对训练集581个多类烃的液态热导率的计算值与实验值的相关系数为0.9874，平均绝对误差小于0.00259 W·m^-1·K^-1，平均相对误差小于2.39%；对测试集22个烃类化合物热导率的预测值与实验值的相关系数为0.9550，平均绝对误差小于0.00263 W·m^-1·K^-1，平均相对误差小于2.42%。该计算模型的计算值和实验吻合，可用于链烃、烯烃、炔烃及单环烷烃、多环烷烃、萘烷、芴烷、菲烷、茚烷、蒎烷等复杂结构烷烃的液体热导率的计算。

关键词: 热导率, 热传导, 热力学性质, 分子结构参数, 有限元分析

Abstract:

Given hydrocarbon molecular structures as elastomers, three dimentional (3D) molecular structure of hydrocarbons was analyzed by finite element analysis in vibration mechanics. The stiffness matrix and vibration equation of molecular structure system was established, and its eigen values of inherent frequency and stiffness matrix were obtained by calculation using MATLAB software, followed by QSPR model for the liquid hydrocarbon conductivity by multivariate regression method. For training set consisting of 581 liquid hydrocarbons, the correlation coefficient R between the calculated values of liquid conductivity using QSPR model and the experimented data is 0.9874, the mean absolute error less than 0.00259 W·m^-1·K^-1, and the relative error less than 2.39%. For testing set comprising 22 liquid hydrocarbons, the correlation coefficient R is 0.9550, the mean absolute error less than 0.00263 W·m^-1·K^-1, and the relative error less than 2.42%. It showed that the calculated values by this QSPR model fit experimental data well in terms of conductivity of liquid hydrocarbon. It can be used to estimate the liquid conductivity of complex hydrocarbons such as acyclic alkanes, alkenes, alkynes, monocycle alkanes, polycyoalkanes, decahydronaphthalenes, fluorene alkanes, perhydrophenanthrenes, indene alkanes, and pinanes.

Key words: conductivity, heat conduction, thermodynamic properties, molecular structure descriptor, finite element analysis

中图分类号:

仇明华, 刘万强, 陈冠凡, 刘凤萍, 岳明. 用振动力学有限元分析方法估算多类烃的液体热导率[J]. 化工学报, 2016, 67(7): 2672-2678.

QIU Minghua, LIU Wanqiang, CHEN Guanfan, LIU Fengping, YUE Ming. Conductivity estimates of liquid hydrocarbons by finite element analysis in vibration mechanics[J]. CIESC Journal, 2016, 67(7): 2672-2678.

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用振动力学有限元分析方法估算多类烃的液体热导率

Conductivity estimates of liquid hydrocarbons by finite element analysis in vibration mechanics

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