采用基于分子拓扑和几何的关联指数法对11种聚酰胺工程塑料的范德华体积、摩尔体积、密度等属性进行了预测,通过室温密度的预测值与试验值的比较,验证了预测的有效性.利用非线性回归分析分别获得了它们的非结晶相密度、摩尔体积与温度的相关关系.以聚己二酰己二胺(尼龙66)为例,引入结晶度参数对密度与温度的相关关系进行了修正,结果表明,修正后的相关关系也能对结晶聚合物的体积属性进行较准确的预测.
The volumetric properties of 11 polyamides, such as van der Waals volume, molar volume and density, were predicted by the connectivity indices method based on topology and geometry from their molecular structures firstly.The comparison between predicted values and experimental values of densities at room temperature demonstrates that the predictions are valid.The correlations between density, molar volume and temperature of 11 polyamides were obtained by nonlinear regression using the corresponding predicted values.Take polyhexamethyleneadipamide(Nylon66, PA66) for an example, the corrected correlations were obtained by introducing the parameter of crystallinity, which made it possible to predict the crystalline polymer by connectivity index method.
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