Molecular dynamics simulation of poly(3‐hexylthiophene) helical structure In Vacuo and in amorphous polymer surrounding |
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| Authors: | Natalia I. Borzdun Sergey V. Larin Stanislav G. Falkovich Victor M. Nazarychev Igor V. Volgin Alexander V. Yakimansky Alexey V. Lyulin Vikas Negi Peter A. Bobbert Sergey V. Lyulin |
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| Affiliation: | 1. Department of Physics, St. Petersburg State University, St. Petersburg, Russia;2. Institute of Macromolecular Compounds, Russian Academy of Sciences, St. Petersburg, Russia;3. Saint‐Petersburg National Research University of Information Technologies, Mechanics, and Optics, St. Petersburg, Russia;4. Department of Applied Physics, Technische Universiteit Eindhoven, Eindhoven, The Netherlands |
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| 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 |
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| Keywords: | atomistic models computer simulation molecular dynamics organic photovoltaics P3HT |
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