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Molecular dynamics simulation of poly(3‐hexylthiophene) helical structure In Vacuo and in amorphous polymer surrounding Part B Polymer physics

Author:
Borzdun, Natalia I., Larin, Sergey V., Falkovich, Stanislav G., Nazarychev, Victor M., Volgin, Igor V., Yakimansky, Alexander V., Lyulin, Alexey V., Negi, Vikas, Bobbert, Peter A., Lyulin, Sergey V.
Source:
Journal of polymer science 2016 v.54 no.23 pp. 2448-2456
ISSN:
0887-6266
Subject:
ambient temperature, electrostatic interactions, melting point, molecular dynamics, polymers
Abstract:
The stability of poly(3‐hexylthiophene) (P3HT) helical structure has been investigated in vacuo and in amorphous polymer surrounding via molecular dynamics‐based simulations at temperatures below and above the P3HT melting point. The results show that the helical chain remains stable at room temperature both in vacuo and in amorphous surrounding, and promptly loses its structure at elevated temperatures. However, the amorphous surrounding inhibits the destruction of the helix at higher temperatures. In addition, it is shown that the electrostatic interactions do not significantly affect the stability of the helical structure. © 2016 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2016, 54, 2448–2456
Agid:
5719578