| 학회 |
한국고분자학회 |
| 학술대회 |
2003년 봄 (04/11 ~ 04/12, 연세대학교) |
| 권호 |
28권 1호, p.68 |
| 발표분야 |
고분자 구조 및 물성 |
| 제목 |
Evaluation of Internal Structure and Morphology of Poly(benzylether) Dendrimers by Molecular Dynamics Simulations |
| 초록 |
Molecular dynamics(MD) simulations were performed for each generation of poly(benzyl ether)(PBE) dendrimers in order to investigate the changes of internal structure and morphology as a function of generation number. The initial configurations of the PBE dendrimers were prepared in a periodic boundary cell according to the statistical weight from the RIS Metropolis Monte Carlo method. The autocorrelation functions of the radii of gyration and the energy of the dendrimers were evaluated to monitor the dynamic relaxation processes during MD simulations. The radii of gyration scale approximately with the cubic root of the number of monomers. The principle moment of inertia and the relative shape anisotropy show that the dendrimers have more compact and spherical shape as the generation number increases. The overall radial densities of the dendrimers exhibits a gradual decrease from the core toward the molecular periphery. The distribution of the terminal phenyl groups even in the inner shell results from the inward-folding of the branch units. |
| 저자 |
홍태완;김형일 |
| 소속 |
충남대 |
| 키워드 |
Dendrimer; Poly(benzylether); Molecular Dynamics Simulation
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| E-Mail |
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