Molecular Dynamics Simulation of Single Polymer Chain Interpenetrating into a Two-chain Condensed Coils

Abstract

Abstract: A merging process of one condensed polyethylene chain into a two-chain globule(each of which consists of 300 CH₂) was simulated by molecular dynamics. Examination of the energy variation during whole structural evolution and evaluation of the perturbation of new chain to the well-penetrated two chains were performed. It was found that after the two parts become one globule, each of the chains attempts either to be inside under anisotropy of surface tension, or to occupy all the space possibly in the system by conformational entropy. The interpenetration process was thus carried out under such competition. It was also found that the third chain perturbs the distance between mass centers of the two previous chains and causes the distance increasing, which was also supported by the radial distribution function analysis.

Key words: Molecular dynamics simulation, Interpenetration, Polymer chain, Condensed coils

CLC Number:

O631

TrendMD:

ZHANG Zhu-Qing, YANG Xiao-Zhen . Molecular Dynamics Simulation of Single Polymer Chain Interpenetrating into a Two-chain Condensed Coils[J]. Chem. J. Chinese Universities, 2004, 25(5): 975.

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Molecular Dynamics Simulation of Single Polymer Chain Interpenetrating into a Two-chain Condensed Coils

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