DOI: 10.1063/1.474421. Molecular dynamics simulations of structural formation of a single polymer chain: Bond-orientational order and conformational defects

Molecular dynamics simulations of structural formation of a single polymer chain: Bond-orientational order and conformational defects

10.1063/1.474421

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The structural formation of a single polymer chain with 500 CH2 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 configuration. 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.

Bibliography

Fujiwara, S., & Sato, T. (1997). Molecular dynamics simulations of structural formation of a single polymer chain: Bond-orientational order and conformational defects. The Journal of Chemical Physics, 107(2), 613â622.

Authors 2

Susumu Fujiwara (first)
Tetsuya Sato (additional)

References 28 Referenced 129

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:25 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 3:35 p.m.)
Indexed	1 month, 1 week ago (July 16, 2025, 9:22 a.m.)
Issued	28 years, 1 month ago (July 8, 1997)
Published	28 years, 1 month ago (July 8, 1997)
Published Print	28 years, 1 month ago (July 8, 1997)

Funders 0

None

BibTeX

@article{Fujiwara_1997, title={Molecular dynamics simulations of structural formation of a single polymer chain: Bond-orientational order and conformational defects}, volume={107}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.474421}, DOI={10.1063/1.474421}, number={2}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Fujiwara, Susumu and Sato, Tetsuya}, year={1997}, month=jul, pages={613–622} }

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