用分子结构有限元分析方法估算多类芳烃的液体导热率

通过对芳烃分子3D结构的有限元分析，建立了分子结构的刚度矩阵和振动方程，用MATLAB软件计算得到相应分子结构的固有频率和矩阵特征值，用多元回归分析方法建立了液体芳烃分子导热率的QSPR模型，用线性规划法对模型指数进行优化、均值化和差值化处理. 结果表明，301个液体芳烃导热率实验数据的训练集实验值与计算值的相关系数高达0.979，平均绝对误差小于0.0024 W/(m?K)，平均相对绝对误差小于2.02%；22个液体芳烃导热率实验数据的测试集实验值和预测值的相关系数0.978，平均绝对偏差小于0.0028 W/(m?K)，平均相对绝对偏差小于2.99%.

Estimation of Thermal Conductivity of Liquid Aromatic Hydrocarbons Using Finite Element Analysis Method in Molecular Structure

The 3D molecular structure of aromatic hydrocarbon was analyzed by finite element analysis to establish the stiffness matrix and vibration equation, from which nature frequency and stiffness matrix eigenvalues are calculated with MATLAB software, then QSPR model for the conductivity of liquid aromatic hydrocarbons was developed by multivariate regression method, and further performing optimization, mean value and D-value treatment on the model. The results showed that for training set (301 liquid aromatic hydrocarbons), the correlation coefficient between the results calculated by QSPR model and the experimented data is 0.979, the mean absolute error is less than 0.0024 W/(m?K), the relative error is less than 2.02%, for test set (22 liquid aromatic hydrocarbons), the correlation coefficients is 0.978, the mean absolute error is less than 0.0028 W/(m?K), the relative error is less than 2.99%.