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Evaluation of Internal Structure and Morphology of Poly(benzyl ether) Dendrimers by Molecular Dynamics Simulations
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  • Evaluation of Internal Structure and Morphology of Poly(benzyl ether) Dendrimers by Molecular Dynamics Simulations
  • Evaluation of Internal Structure and Morphology of Poly(benzyl ether) Dendrimers by Molecular Dynamics Simulations
저자명
Hong. Taewan,Kim. Hyung-Il
간행물명
Macromolecular research
권/호정보
2004년|12권 2호|pp.178-188 (11 pages)
발행정보
한국고분자학회
파일정보
정기간행물|ENG|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
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기타언어초록

We performed molecular dynamics (MD) simulations at 300 K on a series of poly(benzyl ether) (PBE) dendrimers having a different core functionalities. We used the rotational isomeric state Metropolis Monte Carlo (RMMC) method to construct the initial configuration in a periodic boundary cell (PBC) before the MD simulations were undertaken. To elucidate the effects that the structural features have on the chain dimension, the overall internal structure, and the morphology, we monitored the radii of gyration, R$sub$g/ and the conformational changes during the simulations. The PBE dendrimers in a glassy state adopted less-extended structures when compared with the conformations obtained from the RMMC calculations. We found that R$sub$g/ of the PBE dendrimer depends on the molecular weight, M, according to the relation, R$sub$g/∼M$^$0.22/. The radial distributions of the dendrimers were developed identically in the PBC, irrespective of the core functionality. A gradual decrease in radial density resulted from the fact that the terminal branch ends are distributed all over the molecule, except for the core region.