Molecular dynamics simulation of poly(3-hexylthiophene) helical structure in vacuo and in amorphous polymer surrounding

N.I. Borzdun; S.V. Larin; S.G. Falkovich; V.M. Nazarychev; I. Volgin; A.V. Yakimansky; A. Lyulin; V. Negi; P.A. Bobbert; S.V. Lyulin

doi:10.1002/polb.24236

Molecular dynamics simulation of poly(3-hexylthiophene) helical structure in vacuo and in amorphous polymer surrounding

N.I. Borzdun, S.V. Larin, S.G. Falkovich, V.M. Nazarychev, I. Volgin, A.V. Yakimansky, A. Lyulin, V. Negi, P.A. Bobbert, S.V. Lyulin

Research output: Contribution to journal › Article › Academic › peer-review

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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

Original language	English
Pages (from-to)	2448-2456
Number of pages	9
Journal	Journal of Polymer Science, Part B: Polymer Physics
Volume	54
Issue number	23
DOIs	https://doi.org/10.1002/polb.24236
Publication status	Published - 1 Dec 2016

Keywords

atomistic models
computer simulation
considered as one of
dynamics
energy
introduction solar energy is
molecular
organic photovoltaics
p3ht
promising sources of renewable
the most
the use of photovol-

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

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Borzdun, N. I., Larin, S. V., Falkovich, S. G., Nazarychev, V. M., Volgin, I., Yakimansky, A. V., Lyulin, A., Negi, V., Bobbert, P. A., & Lyulin, S. V. (2016). Molecular dynamics simulation of poly(3-hexylthiophene) helical structure in vacuo and in amorphous polymer surrounding. Journal of Polymer Science, Part B: Polymer Physics, 54(23), 2448-2456. https://doi.org/10.1002/polb.24236

Borzdun, N.I. ; Larin, S.V. ; Falkovich, S.G. ; Nazarychev, V.M. ; Volgin, I. ; Yakimansky, A.V. ; Lyulin, A. ; Negi, V. ; Bobbert, P.A. ; Lyulin, S.V. / Molecular dynamics simulation of poly(3-hexylthiophene) helical structure in vacuo and in amorphous polymer surrounding. In: Journal of Polymer Science, Part B: Polymer Physics. 2016 ; Vol. 54, No. 23. pp. 2448-2456.

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title = "Molecular dynamics simulation of poly(3-hexylthiophene) helical structure in vacuo and in amorphous polymer surrounding",

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",

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language = "English",

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Borzdun, NI, Larin, SV, Falkovich, SG, Nazarychev, VM, Volgin, I, Yakimansky, AV, Lyulin, A, Negi, V, Bobbert, PA & Lyulin, SV 2016, 'Molecular dynamics simulation of poly(3-hexylthiophene) helical structure in vacuo and in amorphous polymer surrounding', Journal of Polymer Science, Part B: Polymer Physics, vol. 54, no. 23, pp. 2448-2456. https://doi.org/10.1002/polb.24236

Molecular dynamics simulation of poly(3-hexylthiophene) helical structure in vacuo and in amorphous polymer surrounding. / Borzdun, N.I.; Larin, S.V.; Falkovich, S.G.; Nazarychev, V.M.; Volgin, I.; Yakimansky, A.V.; Lyulin, A.; Negi, V.; Bobbert, P.A.; Lyulin, S.V.

In: Journal of Polymer Science, Part B: Polymer Physics, Vol. 54, No. 23, 01.12.2016, p. 2448-2456.

Research output: Contribution to journal › Article › Academic › peer-review

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T1 - Molecular dynamics simulation of poly(3-hexylthiophene) helical structure in vacuo and in amorphous polymer surrounding

AU - Borzdun, N.I.

AU - Larin, S.V.

AU - Falkovich, S.G.

AU - Nazarychev, V.M.

AU - Volgin, I.

AU - Yakimansky, A.V.

AU - Lyulin, A.

AU - Negi, V.

AU - Bobbert, P.A.

AU - Lyulin, S.V.

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N2 - 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

AB - 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

KW - atomistic models

KW - computer simulation

KW - considered as one of

KW - dynamics

KW - energy

KW - introduction solar energy is

KW - molecular

KW - organic photovoltaics

KW - p3ht

KW - promising sources of renewable

KW - the most

KW - the use of photovol-

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SN - 0887-6266

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ER -

Molecular dynamics simulation of poly(3-hexylthiophene) helical structure in vacuo and in amorphous polymer surrounding

Abstract

Keywords

UN SDGs

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