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。%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.
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