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Author(s):
S. Fujiwara and T. Sato
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Title:
Molecular Dynamics Simulations of Structural Formation of a Single Polymer Chain: Bond-orientational Order and Conformational Defects
Date of publication:
Feb. 1997
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Key words:
molecular dynamics simulation, polymer chain,structural formation,bond-orientational order, conformational defect
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Abstract:
The structural formation of a single polymer chain with 500 CH_2 groups is studied by the molecular dynamics simulations. Our simulations show that the bond-orientationally ordered structure at low temperatures is formed from a random-coil structure at high temperatures by a gradual stepwise cooling. From the radii of gyration and the bond-orientational order parameters, it is found that the anisotropy of a polymer chain also grows during the growth of the bond-orientational order. In the bond-orientationally ordered structure at low temperatures, 16 stems form a structure with deformed hexagonal symmetry and the stems in the outer layer have a tilted conflguration. Furthermore, the gauche states are localized in the fold surface and the conformational states in the fold surface change more readily than those in the orientationally-ordered region.
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