Scaling in polymers: I. The ortho-fused spiral-benzenes

H. G. Miller; C. J. H. Schutte; P. H. van Rooyen

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arXiv · 0903.2230

Scaling in polymers: I. The ortho-fused spiral-benzenes

H. G. Miller·C. J. H. Schutte·P. H. van Rooyen

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Abstract

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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H. G. Miller, C. J. H. Schutte, P. H. van Rooyen. 2009-03-12. Scaling in polymers: I. The ortho-fused spiral-benzenes. https://arxiv.org/abs/0903.2230

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