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Molecular dynamics simulation of poly(butyl)carbosilane dendrimer melts at 600 K. / Shishkin, A. N.; Markelov, D. A.; Matveev, V. V.

в: Russian Chemical Bulletin, Том 65, № 1, 01.01.2016, стр. 67-74.

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

Harvard

Shishkin, AN, Markelov, DA & Matveev, VV 2016, 'Molecular dynamics simulation of poly(butyl)carbosilane dendrimer melts at 600 K', Russian Chemical Bulletin, Том. 65, № 1, стр. 67-74. https://doi.org/10.1007/s11172-016-1266-6

APA

Shishkin, A. N., Markelov, D. A., & Matveev, V. V. (2016). Molecular dynamics simulation of poly(butyl)carbosilane dendrimer melts at 600 K. Russian Chemical Bulletin, 65(1), 67-74. https://doi.org/10.1007/s11172-016-1266-6

Vancouver

Shishkin AN, Markelov DA, Matveev VV. Molecular dynamics simulation of poly(butyl)carbosilane dendrimer melts at 600 K. Russian Chemical Bulletin. 2016 Янв. 1;65(1):67-74. https://doi.org/10.1007/s11172-016-1266-6

Author

Shishkin, A. N. ; Markelov, D. A. ; Matveev, V. V. / Molecular dynamics simulation of poly(butyl)carbosilane dendrimer melts at 600 K. в: Russian Chemical Bulletin. 2016 ; Том 65, № 1. стр. 67-74.

BibTeX

@article{10b25217a7c04f7d8f95877f6a667135,
title = "Molecular dynamics simulation of poly(butyl)carbosilane dendrimer melts at 600 K",
abstract = "The structural properties of melts of poly(butyl)carbosilane (PBC) dendrimers of the third (G3), fifth (G5), and sixth (G6) generations were studied by molecular dynamics simulation at 600 K. A substantial difference was found between the density of the melt of the G6 generation dendrimer and the densities of the melts of the G3 and G5 generation dendrimers. The obtained computer simulation results do not confirm the hypothesis that these differences are caused by physical entanglements between the branches of the neighboring dendrimers (which take place for G6 to a higher extent) and indicate, most likely, the minimization of the interdendrimer free volume due to a more regular packing.",
keywords = "molecular dynamics, poly(butyl)carbosilane dendrimer, radial density profile",
author = "Shishkin, {A. N.} and Markelov, {D. A.} and Matveev, {V. V.}",
note = "Publisher Copyright: {\textcopyright} 2016, Springer Science+Business Media New York. Copyright: Copyright 2016 Elsevier B.V., All rights reserved.",
year = "2016",
month = jan,
day = "1",
doi = "10.1007/s11172-016-1266-6",
language = "English",
volume = "65",
pages = "67--74",
journal = "Russian Chemical Bulletin",
issn = "1066-5285",
publisher = "Springer Nature",
number = "1",

}

RIS

TY - JOUR

T1 - Molecular dynamics simulation of poly(butyl)carbosilane dendrimer melts at 600 K

AU - Shishkin, A. N.

AU - Markelov, D. A.

AU - Matveev, V. V.

N1 - Publisher Copyright: © 2016, Springer Science+Business Media New York. Copyright: Copyright 2016 Elsevier B.V., All rights reserved.

PY - 2016/1/1

Y1 - 2016/1/1

N2 - The structural properties of melts of poly(butyl)carbosilane (PBC) dendrimers of the third (G3), fifth (G5), and sixth (G6) generations were studied by molecular dynamics simulation at 600 K. A substantial difference was found between the density of the melt of the G6 generation dendrimer and the densities of the melts of the G3 and G5 generation dendrimers. The obtained computer simulation results do not confirm the hypothesis that these differences are caused by physical entanglements between the branches of the neighboring dendrimers (which take place for G6 to a higher extent) and indicate, most likely, the minimization of the interdendrimer free volume due to a more regular packing.

AB - The structural properties of melts of poly(butyl)carbosilane (PBC) dendrimers of the third (G3), fifth (G5), and sixth (G6) generations were studied by molecular dynamics simulation at 600 K. A substantial difference was found between the density of the melt of the G6 generation dendrimer and the densities of the melts of the G3 and G5 generation dendrimers. The obtained computer simulation results do not confirm the hypothesis that these differences are caused by physical entanglements between the branches of the neighboring dendrimers (which take place for G6 to a higher extent) and indicate, most likely, the minimization of the interdendrimer free volume due to a more regular packing.

KW - molecular dynamics

KW - poly(butyl)carbosilane dendrimer

KW - radial density profile

UR - http://www.scopus.com/inward/record.url?scp=84992731476&partnerID=8YFLogxK

U2 - 10.1007/s11172-016-1266-6

DO - 10.1007/s11172-016-1266-6

M3 - Article

VL - 65

SP - 67

EP - 74

JO - Russian Chemical Bulletin

JF - Russian Chemical Bulletin

SN - 1066-5285

IS - 1

ER -

ID: 7561722