Research output: Contribution to journal › Article › peer-review
Molecular dynamics simulation of poly(butyl)carbosilane dendrimer melts at 600 K. / Shishkin, A. N.; Markelov, D. A.; Matveev, V. V.
In: Russian Chemical Bulletin, Vol. 65, No. 1, 01.01.2016, p. 67-74.Research output: Contribution to journal › Article › peer-review
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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