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在B3LYP/6-31G(d)水平上对烯烃聚合物单体进行密度泛函理论计算,得到2个量子化学参数,即分子的等容摩尔热容(C_v)和偶极矩(μ),并用来预测烯烃聚合物在玻璃化转变温度的热容变化(C_(p,change)).从训练集用逐步线性回归方法得到的、物理意义非常明确的结构与性能定量关系模型由测试集进行检验.预测值与实验值的相关系数为0.937.这结果表明由这些量子化学参数所建立的关于性能C_(p,change)的定量关系模型能用于聚合物C_(p,change)值的预测,这也证明了量子化学参数能在聚合物结构与性能定量关系研究中能起重要作用.
At B3LYP / 6-31G (d) level, density functional theory calculations were carried out on the monomers of the olefin polymer to obtain two quantum chemical parameters, namely the isosteric molar heat capacity (C_v) and the dipole moment And used to predict the change of heat capacity (C_ (p, change)) of the olefin polymer at the glass transition temperature.Quantitatively the quantitative relationship model of structure and properties obtained from the training set by stepwise linear regression method is performed by the test set Test.The correlation coefficient between the predicted value and the experimental value is 0.937.The results show that the quantitative relationship model of the C_ (p, change) established by these quantum chemical parameters can be used to predict the value of the polymer C_ (p, change) , Which also proves that quantum chemical parameters can play an important role in the quantitative relationship between polymer structure and properties.