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

TL;DR

This paper introduces a simple model that predicts the linear scaling of total electronic energy in polymers, validated through DFT and molecular mechanics on ortho-fused spiral-benzenes, with implications for understanding polymer properties.

Contribution

A new simple model for predicting the linear energy scaling in polymers, applicable across different types, validated with computational methods.

Findings

Both DFT and molecular mechanics predict linear energy scaling.

The model accurately describes energy behavior in ortho-fused spiral-benzenes.

Potential applicability to a wide range of polymers.

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.