Effects of chain flexibility on the conformational behavior of a single polymer chain

Effects of chain flexibility on conformational behavior as a function of temperature have been investigated by coarse-grained molecular dynamics (MD) simulation. The paper presents simulation results regarding the potential energies and structural parameters of a single polymer chain made of 100, 20...

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Bibliographic Details
Published in:Journal of polymer research 2015-12, Vol.22 (12), p.1-9, Article 236
Main Authors: Jiang, Zhouting, Dou, Wenhui, Sun, Tingting, Shen, Yu, Cao, Dan
Format: Article
Language:English
Subjects:
Beads
Bonding
Chains (polymeric)
Characterization and Evaluation of Materials
Chemistry
Chemistry and Materials Science
Flexibility
Industrial Chemistry/Chemical Engineering
Mathematical models
Molecular conformation
Original Paper
Polymer Sciences
Potential energy
Simulation
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Summary:Effects of chain flexibility on conformational behavior as a function of temperature have been investigated by coarse-grained molecular dynamics (MD) simulation. The paper presents simulation results regarding the potential energies and structural parameters of a single polymer chain made of 100, 200, or 300 beads with various chain flexibilities. Our simulations exhibit the conformational transition from a random coil to a folded structure demonstrated by the curves of non-bonded potential energy, bond-orientational order parameters and characteristic ratios of real polymer chains with a cooling temperature. In this paper, the comparison between the real polymer chain model involving non-bonded interaction and the ideal polymer chain model in the absence of long-range interaction has also been made. It shows that the main factor inducing structural transition lies in the non-bonded interaction. This result explains clearly that the long-range interaction plays an important role in the polymer folding process. Moreover, the flexibility, as well as the chain length of a real polymer chain, strongly effects on its transition temperature. It also concludes that the changes of bond-torsional potential energy and characteristic ratio with the reduced temperature in the ideal polymer models are independent of chain length, but present different tendencies according to the chain flexibility.
ISSN:1022-9760
1572-8935
DOI:10.1007/s10965-015-0875-3