聚合物中的缩放：I.邻位稠合螺苯
Scaling in polymers: I. The ortho-fused spiral-benzenes
摘要：
类似的模型，预测从核子的数量的原子核的结合能的线性缩放，一个简单的模型被开发来解释所观察到的线性变化的量子化学计算的总电子能量的完全优化的结构的同源系列的聚合物。用从头算密度泛函方法和分子力学方法对邻位稠合螺苯进行了验证。这两种方法预测的线性缩放的总聚合物的能量与添加的重复单元的数量增加。由于这也是直链邻位稠合的邻苯和其他聚合物的情况下，它是假定，该模型是适用于一般的聚合物。因此，它可以用来预测长链聚合物的物理性质。
英文摘要：
Analogous to a model that predicts the linear scaling of the binding energy of a nucleus from the number of nucleons, a simple model was developed to account for the observed linear variation of the quantum-chemically computed total electronic energy of the fully-optimized structures of a homologous series of polymers. This model was tested with both ab-initio DFT and molecular mechanics methods on the ortho-fused spiral-benzenes. Both methods predict linear scaling of total polymer energy with increasing number of repeating units added. Since this is also the case for the linear ortho-fused zigzag-benzenes and other polymers, it is postulated that the model is applicable to polymers in general. It may, therefore, be used to predict physical properties of long-chain polymers.
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