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Temperature dependence of the structure of a carbosilane dendrimer with terminal cyanobiphenyl groups: Molecular-dynamics simulation

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Abstract

The molecular-dynamics simulation of the structure and molecular mobility of an individual macromolecule of a fourth-generation carbosilane dendrimer with terminal cyanobiphenyl groups in a highly diluted chloroform solution in the range 213–323 K is performed. Upon a change in temperature, the dendrimer undergoes structural rearrangement that depends on the ability of terminal segments to penetrate into the dendrimer. At temperatures close to the boiling point of the solvent, aliphatic spacers of terminal segments can penetrate deep into the dendrimer. As temperature decreases, the terminal segments are grouped only on the surface of the molecule; this leads to a 45% increase in the number of solvent molecules in the treelike part of the macromolecule. These results make it possible to give a new interpretation of temperature effects previously observed in NMR experiments for dilute solutions of these macromolecules.

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Authors and Affiliations

  1. Institute of Macromolecular Compounds, Russian Academy of Sciences, Bol’shoi pr. 31 (V.O.), St. Petersburg, 199004, Russia

    D. A. Markelov & Yu. Ya. Gotlib

  2. Faculty of Physics, St. Petersburg State University, Ul’yanovskaya ul. 1, Petrodvorets, St. Petersburg, 198504, Russia

    D. A. Markelov

  3. Semenov Institute of Chemical Physics, Russian Academy of Sciences, ul. Kosygina 4, Moscow, 119991, Russia

    M. A. Mazo

  4. Institute of Mathematical Problems of Biology, Russian Academy of Sciences, Institutskaya ul. 4, Pushchino, Moscow oblast, 142290, Russia

    N. K. Balabaev

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  1. D. A. Markelov
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  2. M. A. Mazo
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  3. N. K. Balabaev
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  4. Yu. Ya. Gotlib
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Correspondence to D. A. Markelov.

Additional information

Original Russian Text © D.A. Markelov, M.A. Mazo, N.K. Balabaev, Yu.Ya. Gotlib, 2013, published in Vysokomolekulyarnye Soedineniya, Ser. A, 2013, Vol. 55, No. 1, pp. 53–61.

This work was supported by the Russian Foundation for Basic Research, project nos. 12-03-31243-mol_a, 11-03-90708-mob_st, 12-03-33155-mol_a_ved, and 11-03-00944-a.

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Markelov, D.A., Mazo, M.A., Balabaev, N.K. et al. Temperature dependence of the structure of a carbosilane dendrimer with terminal cyanobiphenyl groups: Molecular-dynamics simulation. Polym. Sci. Ser. A 55, 53–60 (2013). https://doi.org/10.1134/S0965545X13010045

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  • DOI: https://doi.org/10.1134/S0965545X13010045

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