高分子量聚合物的玻璃化转变温度与重复单元结构之间的相关性。
Correlation between the glass transition temperatures and repeating unit structure for high molecular weight polymers.
作者信息
Cao Chenzhong, Lin Yuanbin
机构信息
Institute of Chemistry, Xiangtan University, Xiangtan 411105, People's Republic of China.
出版信息
J Chem Inf Comput Sci. 2003 Mar-Apr;43(2):643-50. doi: 10.1021/ci0202990.
A set of five-parameter descriptors, sum MV(ter)(R(ter)), L(F), DeltaX(SB), sum PEI, 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.
开发了一组五参数描述符，即总MV(ter)(R(ter))、L(F)、ΔX(SB)、总PEI和Q(+/-)，以表达聚合物的链刚性（或流动性）和分子间作用力。研究结果表明，对于88种不同的聚合物，玻璃化转变温度（T(g)s）与这五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得出，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）关联提供了新的见解。
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