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Molecular dynamics simulation of poly(3-hexylthiophene) helical structure In Vacuo and in amorphous polymer surrounding. / 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.

в: Journal of Polymer Science, Part B: Polymer Physics, Том 54, № 23, 01.12.2016, стр. 2448-2456.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

Harvard

Borzdun, NI, Larin, SV, Falkovich, SG, Nazarychev, VM, Volgin, IV, Yakimansky, AV, Lyulin, AV, 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, Том. 54, № 23, стр. 2448-2456. https://doi.org/10.1002/polb.24236

APA

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

Vancouver

Borzdun NI, Larin SV, Falkovich SG, Nazarychev VM, Volgin IV, Yakimansky AV и пр. Molecular dynamics simulation of poly(3-hexylthiophene) helical structure In Vacuo and in amorphous polymer surrounding. Journal of Polymer Science, Part B: Polymer Physics. 2016 Дек. 1;54(23):2448-2456. https://doi.org/10.1002/polb.24236

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. / Molecular dynamics simulation of poly(3-hexylthiophene) helical structure In Vacuo and in amorphous polymer surrounding. в: Journal of Polymer Science, Part B: Polymer Physics. 2016 ; Том 54, № 23. стр. 2448-2456.

BibTeX

@article{f073b3a5da8f4c61b7ff609c756c4f4e,
title = "Molecular dynamics simulation of poly(3-hexylthiophene) helical structure In Vacuo and in amorphous polymer surrounding",
abstract = "{\textcopyright} 2016 Wiley Periodicals, Inc. 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. {\textcopyright} 2016 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2016, 54, 2448–2456.",
keywords = "atomistic models, computer simulation, molecular dynamics, organic photovoltaics, P3HT",
author = "Borzdun, {Natalia I.} and Larin, {Sergey V.} and Falkovich, {Stanislav G.} and Nazarychev, {Victor M.} and Volgin, {Igor V.} and Yakimansky, {Alexander V.} and Lyulin, {Alexey V.} and Vikas Negi and Bobbert, {Peter A.} and Lyulin, {Sergey V.}",
year = "2016",
month = dec,
day = "1",
doi = "10.1002/polb.24236",
language = "English",
volume = "54",
pages = "2448--2456",
journal = "Journal of Polymer Science Part C: Polymer Letters",
issn = "0887-6266",
publisher = "Wiley-Blackwell",
number = "23",

}

RIS

TY - JOUR

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

AU - Borzdun, Natalia I.

AU - Larin, Sergey V.

AU - Falkovich, Stanislav G.

AU - Nazarychev, Victor M.

AU - Volgin, Igor V.

AU - Yakimansky, Alexander V.

AU - Lyulin, Alexey V.

AU - Negi, Vikas

AU - Bobbert, Peter A.

AU - Lyulin, Sergey V.

PY - 2016/12/1

Y1 - 2016/12/1

N2 - © 2016 Wiley Periodicals, Inc. 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.

AB - © 2016 Wiley Periodicals, Inc. 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.

KW - atomistic models

KW - computer simulation

KW - molecular dynamics

KW - organic photovoltaics

KW - P3HT

UR - http://www.scopus.com/inward/record.url?scp=84987715134&partnerID=8YFLogxK

U2 - 10.1002/polb.24236

DO - 10.1002/polb.24236

M3 - Article

AN - SCOPUS:84987715134

VL - 54

SP - 2448

EP - 2456

JO - Journal of Polymer Science Part C: Polymer Letters

JF - Journal of Polymer Science Part C: Polymer Letters

SN - 0887-6266

IS - 23

ER -

ID: 144585726