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Optimization and Validation of Efficient Models for Predicting Polythiophene Self-Assembly
We develop an optimized force-field for poly(3-hexylthiophene) (P3HT) and demonstrate its utility for predicting thermodynamic self-assembly. In particular, we consider short oligomer chains, model electrostatics and solvent implicitly, and coarsely model solvent evaporation. We quantify the perform...
Uloženo v:
| Vydáno v: | Polymers (Basel) |
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| Hlavní autoři: | , , , , , |
| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
MDPI
2018
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| Témata: | |
| On-line přístup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6401914/ https://ncbi.nlm.nih.gov/pubmed/30961230 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/polym10121305 |
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