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Polymers 2018, 10(8), 838; https://doi.org/10.3390/polym10080838

A Comparative Study of Intramolecular Mobility of Single Siloxane and Carbosilane Dendrimers via Molecular Dynamics Simulations

1
Faculty of Physics, Lomonosov Moscow State University, Moscow 119991, Russia
2
A. N. Nesmeyanov Institute of Organoelement Compounds RAS, Moscow 119991, Russia
3
Institute of Mathematical Problems of Biology, Keldysh Institute of Applied Mathematics RAS, Pushchino, Moscow 142290, Russia
4
Semenov Institute of Chemical Physics RAS, Moscow 119991, Russia
*
Author to whom correspondence should be addressed.
Received: 30 June 2018 / Revised: 26 July 2018 / Accepted: 27 July 2018 / Published: 30 July 2018
(This article belongs to the Special Issue Polymer Dynamics)
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Abstract

A comparative analysis of intramolecular dynamics of four types of isolated dendrimers from the fourth to the seventh generations belonging to the siloxane and carbosilane families, differing in spacer length, core functionality, and the type of chemical bonds, has been performed via atomic molecular dynamics simulations. The average radial and angular positions of all Si branching atoms of various topological layers within the dendrimer interior, as well as their variations, have been calculated, and the distributions of the relaxation times of their radial and angular motions have been found. It has been shown that the dendrons of all the dendrimers elongate from the center and decrease in a solid angle with an increasing generation number. The characteristic relaxation times of both angular and radial motions of Si atoms are of the order of a few nanoseconds, and they increase with an increasing generation number and decrease with temperature, with the angular relaxation times being larger than the radial ones. The relaxation times in the carbosilanes are larger than those in the siloxanes. The rotational angle dynamics of the carbosilane dendrimers show that the chain bending is mainly realized via trans-gauche transitions in the Si branching bonds. View Full-Text
Keywords: dendrimers; siloxane dendrimers; carbosilane dendrimers; molecular dynamics simulations; intramolecular dynamics dendrimers; siloxane dendrimers; carbosilane dendrimers; molecular dynamics simulations; intramolecular dynamics
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).

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Kurbatov, A.O.; Balabaev, N.K.; Mazo, M.A.; Kramarenko, E.Y. A Comparative Study of Intramolecular Mobility of Single Siloxane and Carbosilane Dendrimers via Molecular Dynamics Simulations. Polymers 2018, 10, 838.

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