Scaling in polymers: I. The ortho-fused spiral-benzenes
| dc.creator | Miller, H. G. | |
| dc.creator | Schutte, C. J. H. | |
| dc.creator | van Rooyen, P. H. | |
| dc.date | 2009-03-12 | |
| dc.date.accessioned | 2026-07-07T12:51:56Z | |
| dc.date.available | 2026-07-07T12:51:56Z | |
| dc.description | 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. | |
| dc.identifier | https://arxiv.org/abs/0903.2230 | |
| dc.identifier | http://arxiv.org/abs/0903.2230 | |
| dc.identifier.uri | http://salesiana.dossiersoluciones.com/handle/123456789/223147 | |
| dc.subject | Chemical Physics | |
| dc.subject | Atomic Physics | |
| dc.title | Scaling in polymers: I. The ortho-fused spiral-benzenes | |
| dc.type | text |