Polymer Science Series C

, Volume 55, Issue 1, pp 154–161 | Cite as

Mathematical simulation of lysine dendrimers: Temperature dependences

  • I. M. Neelov
  • D. A. Markelov
  • S. G. Falkovich
  • M. Yu. Ilyash
  • B. M. Okrugin
  • A. A. Darinskii
Article

Abstract

The mathematical simulation of second- and fourth-generation lysine dendrimers is performed via the molecular-dynamics method. Temperature dependences of primary structural characteristics are obtained. It is shown that the sizes and atomic distributions of these dendrimers are weakly temperature-dependent. Together with the structural properties, the local mobility of CH2 groups in the dendrimers is investigated via the molecular-dynamics method and NMR spectroscopy. It is shown that the orientational mobility of internal groups of the lysine dendrimers is lower than that of terminal groups, in agreement with the data available for flexible-chain dendrimers. Changes in correlation times with temperature are well described by the Arrhenius dependence. At the same time, the orientational mobility of internal groups in the lysine dendrimers depends on the generation number. This behavior is different from that of flexible-chain dendrimers, in which the mobility of internal groups is the same for dendrimers of different generations.

Keywords

Polymer Science Series Lysine Residue Terminal Group Molecular Dynamic Method Internal Group 

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Copyright information

© Pleiades Publishing, Ltd. 2013

Authors and Affiliations

  • I. M. Neelov
    • 1
  • D. A. Markelov
    • 1
    • 2
  • S. G. Falkovich
    • 1
    • 2
  • M. Yu. Ilyash
    • 1
  • B. M. Okrugin
    • 1
    • 2
  • A. A. Darinskii
    • 1
  1. 1.Institute of Macromolecular CompoundsRussian Academy of SciencesSt. PetersburgRussia
  2. 2.Faculty of PhysicsSt. Petersburg State UniversityPetrodvorets, St. PetersburgRussia

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