部分聚合物结构与热容变化关系研究

Study on relationship of structure and change in heat capacity for some polymers

以非氢原子及非氢原子间的关系为结构描述符,对部分聚合物结构单元进行了结构表征。采用多元线性回归和偏最小二乘回归的方法建立了该类聚合物结构与聚合物在玻璃化转变温度的热容变化(C_(p,change))之间的关系模型,两模型的复相关系数(R)分别为0.919和0.900。采用"留一法"交互检验对模型的稳健性和预测能力进行了评价,交互检验的复相关系数(Q^2)分别为0.658和0.693。结果表明结构描述符能够恰当表现该类聚合物结构特征,所建模型的稳健性和预测能力好,热容变化(C_(p,change))的模型预测值具有一定的参考价值。

The non-hydrogen atoms and relationships between them were used as the structural descriptors to characterize the molecular structures of units of some polymers. The multiple linear regression （MLR） and the partial least squares regression （PLS） were employed to built up the quantitative structure-property relationship （QSPR） models of change in heat capacity （Cp,change）, and two models were obtained. The correlation coefficients （R） of the two models were 0.919 and 0.900, respectively. Then the models were evaluated by performing the cross-validation with the leave-one-out （LOO） procedure and the correlation coefficients （Q2） are 0.658 and 0.693, respectively. The results show that the descriptors can successfully describe structures of polymers. The predictive change in heat capacity （Cp,change） vanes have some reference value.