Correlation between the glass transition temperatures and repeating unit structure for high molecular weight polymers
Correlation between the glass transition temperatures and repeating unit structure for high molecular weight polymers
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DOI：
10.1021/ci0202990
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发表时间：
2003-03-01
期刊：
影响因子：
--
通讯作者：
Lin, YB
中科院分区：
文献类型：
--
作者：
Cao, CZ;Lin, YB
一组五参数描述符，SigmaMV（ter）（R-ter），L-F，DeltaX（SB），SigmaPEI，和Q（+/-），开发来表达链刚度（或流动性）和聚合物的分子间力。研究结果表明，88种聚合物的玻璃化转变温度（T（g）s）与5个参数之间具有良好的相关性（R = 0.9517，R-2 = 0.9056，s = 20.86 K）。这些描述符易于直接从重复单元结构计算，并且具有明确的物理意义。该方法为高分子量聚合物玻璃化转变温度的定量结构-性质关系（QSPR）关联提供了新的思路。
A set of five-parameter descriptors, SigmaMV(ter)(R-ter), L-F, DeltaX(SB), SigmaPEI, and Q(+/-), are developed to express the chain stiffness (or mobility) and the intermolecular forces of polymers. Investigated results show a good correlation (R = 0.9517, R-2 = 0.9056, s = 20.86 K) between the glass transition temperatures (T(g)s) and the five parameters for a diverse set of 88 polymers. The descriptors are easy to calculate directly from the repeating unit structure and have clear physical meanings. This approach provides a new insight for Quantitative Structure-Property Relationship (QSPR) correlation of glass transition temperatures of high molecular weight polymers.