Chem. J. Chinese Universities ›› 2010, Vol. 31 ›› Issue (1): 199.

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Molecular Dynamics Simulation and Static Properties of Flexible Dendrimers in Solution

ZHANG Guo-Liang1,2, LU Yu-Yuan1, SONG Jian-Hui1,2, SHI Tong-Fei1*   

  1. 1. State Key Laboratory of Polymer Physics and Chemistry, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, China;
    2. Graduate University of the Chinese Academy of Sciences, Beijing 100049, China
  • Received:2009-03-06 Online:2010-01-10 Published:2010-01-10
  • Contact: SHI Tong-Fei. E-mail: tfshi@ciac.jl.cn
  • Supported by:

    国家自然科学基金(批准号: 20774096)、国家自然科学基金重点项目(批准号: 20734003)和国家自然科学基金创新研究群体科学基金(批准号: 50621302)资助.

Abstract:

We have performed molecular dynamics simulation to study the structural and dynamic properties of flexible dendrimers in athermal solvent. For dendrimers′ size, simulation results show that radius of gyration Rg can be fitted by the scaling law Rg~N1/5(G+1)2/5P2/5. As the generation number increases, the calculated static structure factor approaches that of hard sphere, which reflects a transition of internal structure from “starlike” to “hard-sphere-like” conformation. As dendrimers′ generation number and spacer length increase, there exists the distinct region, in which monomer density is almost constant. The back-folding ability of the dendrimers increases as spacer length increases but decreases as generation number increases. Each shell of dendrimers has different mobility. Compared with the interior of dendrimers, the outer shells show slower diffusion behavior within a shorter time but faster relaxation. The monomer motions exhibit a scaling that is much closer to Zimm than Rouse exponents.

Key words: Molecular dynamics simulation; Dendrimer; Zimm exponent

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