应用势能极小原理有限元解法的一元醇液体热导率估算  

Estimation of thermal conductivity of liquid alcohols using finite element solution based on principle of minimum potential energy

作　　者：刘万强[1,2,3] 陆海霞 刘凤萍 陈冠凡[1,2,3] 胡田 岳明[1,2,3] 仇明华 LIU Wanqiang;LU Haixia;LIU Fengping;CHEN Guanfan;HU Tian;YUE Ming;QIU Minghua(School of Chemistry and Chemical Engineering,Hunan University of Science and Technology,Xiangtan 411201,Hunan,China;Key Laboratory of Theoretical Organic Chemistry and Function Molecule of Ministry of Education,Xiangtan 411201,Hunan,China;Hunan Province College Key Laboratory of QSAR/QSPR,Xiangtan 411201,Hunan,China)

机构地区：[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 [3]湖南省高校QSAR/QSPR重点实验室,湖南湘潭411201

出　　处：《化工学报》2019年第4期1245-1254,共10页CIESC Journal

基　　金：国家自然科学基金项目(21472040);湖南省教育厅科学研究基金项目(16B087)

摘　　要：应用势能极小原理的有限元解法,求解每个醇类化合物分子结构碳-氧原子电负性差所引起的位移矢量,并与每个分子结构中各重原子Mulliken电荷矩阵作相应的运算,可得到分子电荷参量,结合分子结构固有频率(基频、总频)、温度参量,利用链烷醇、环烷醇、芳醇、叶绿醇等23个醇不同温度下的264个液体热导率实验数据,建立了电荷参量、分子结构固有频率和温度参数的3参量非线性一元醇类液体热导率估算模型。该模型对训练集的计算值和实验值的相关系数r> 0.98,标准误差s <3.98 mW/(m·K),F检验值F> 2111;对外部预测集特庚醇、十四醇和2-辛醇在不同温度下的20个液体热导率进行估算,预测结果与实验数值的平均绝对误差为2.66 mW/(m·K),平均相对误差为1.74%。结果表明新方法明显优于Sastri和Latini估算方法。Application of the finite element method of minimum potential energy principle,the displacement vector caused by each carbon-oxygen atom electronegativity difference in each molecule structure is obtained,and with the heavy atoms matrix weighted by Mulliken charge for the corresponding operation,molecular charge parameters was obtained.And then combining with molecular structure natural frequency,the temperatures,and 264 liquid thermal conductivity data of 23 alcohols such as alkane alcohols and naphthenic alcohols,aromatic alcohols,phytol,a 3-parameter nonlinear alcohols organic liquid thermal conductivity estimation model was developed.The model shows that the correlation coefficient between the experimental value and calculated value of the model r>0.98,Standard error s<3.98 mW/(m·K),F test value F>2111.The model was used to calculate thermal conductivity of external prediction set which included 20 thermal conductivity data of tetranheptanol,tetradecanol and 2-octanol at different temperatures.For prediction set,the mean absolute error between the calculated results and the experimental values was 2.66 mW/(m·K)and the average relative error was 1.74%.The results show that the new method is significantly better than the Sastri and Latini estimation methods.

关 键 词：醇 热导率 热力学性质 有限元方法 势能极小原理 

分 类 号：O642.1[理学—物理化学] TQ013.1[理学—化学]