Insight into the Structure of Polybutylcarbosilane Dendrimer Melts via Extensive Molecular Dynamics Simulationsстатья
Статья опубликована в высокорейтинговом журнале
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Дата последнего поиска статьи во внешних источниках: 18 апреля 2017 г.
Аннотация:Extensive molecular dynamics simulations of polybutylcarbosilane dendrimer
melts were performed in a wide temperature range from 300 to 600 K. The melt macroscopic and
structural characteristics were analyzed for the third up to the eighth generation dendrimers for
the systems consisting of 8 and 27 dendrimer molecules in the simulation box. For every system,
averaging was performed over 8 independent simulation runs and along equilibrium time
trajectories of up to 5 ns. Calculated values of the thermal expansion coefficients, heat capacity,
and self-diffusion coefficients are in a good agreement with experimental observations. Analysis of
the molecular mass dependence of the gyration radius and shape factor, detailed radial density
distributions of dendrimer structural units, mobility of the branching points, and intermolecular
interaction energy allowed to shed light on the basics of distinction in behavior of low and high
generation dendrimer melts and formulate the directions of further research.