Quantum-Mechanical QSPR Models for Polymerization Volume Change of Epoxides and Methacrylates Based on Mercury Dilatometry Results.
Quantum-Mechanical QSPR Models for Polymerization Volume Change of Epoxides and Methacrylates Based on Mercury Dilatometry Results.
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基于汞膨胀测定结果的环氧化物和甲基丙烯酸酯聚合体积变化的量子力学 QSPR 模型。
DOI：
10.1016/j.polymer.2006.10.015
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发表时间：
2006
期刊：
影响因子：
4.6
通讯作者：
Eick,JDavid
中科院分区：
文献类型：
--
作者：
Miller,MatthewD;Holder,AndrewJ;Kilway,KathleenV;Giese,GregoryJ;Finley,JasonE;Travis,DeannaM;Iwai,BenjaminT;Eick,JDavid
用水银光度法系统地测定了41种环氧和甲基丙烯酸酯单体在石英填料存在下的聚合体积变化。定量结构-性质关系（QSPR）模型的基础上，以前未报道的数据，以深入了解未来的模型的数据收集方法。成功的模型仅包括来自聚合至硬度的那些样品的数据。这些模型中最重要的描述符与单体反应性有关。相反，在实验条件下收集的PVC数据，最大限度地提高单体转化率导致描述尺寸和支化的描述符，表明转化率必须考虑未来的PVC测量。混合物规则（ROM）校正项改善了硬度计数据与不同石英含量的相关性，并且转换的调整可以类似地使得能够包括没有与硬度相关的数据。
Polymerization volume change (PVC) was measured systematically using mercury dilatometry for 41 epoxide and methacrylate monomers with quartz filler. Quantitative structure–property relationship (QSPR) models were developed based on this previously unreported data to gain insight into the data collection method for future models. Successful models included only data from those samples which were polymerized to hardness. The most significant descriptors in these models were related to monomer reactivity. In contrast, PVC data collected under experimental conditions which maximized monomer conversion resulted in descriptors describing size and branching, indicating that conversion must be considered for future PVC measurements. A rule of mixtures (ROM) correction term improved the correlations of the dilatometer data with varying quartz content, and an adjustment for conversion may similarly enable inclusion of data which had not polymerize to hardness.