Aggregation of Anchored Polymer Chain on Surface by Molecular Dynamics Simulation

Abstract

Abstract: The aggregation and ordering process of the anchored polyethylene on the infinite surface was stndied by molecular dynamics(MD) simulation. The surface potential function S(z) simulated here is relative to the distance z between the atom and the surface. Effect of the temperature and strength of the surface potential were characterized by the normal component of the mean square of the radius of gyration s²_<sub>⊥. We studied the ordering process and nucleation of the anchored chain on the surface, the morphology of the globules and the process dependence on the molecular mass, in details. We found that the nucleation took place near the anchored point at 300 K. The anchored point lies in the side of the end-stems of the aggregation with various orientation degrees.

Key words: Molecular dynamics simulation, Polyethylene, Anchored polymer chain

CLC Number:

O635

TrendMD:

HAN Ming, LI Ting, YANG Xiao-Zhen . Aggregation of Anchored Polymer Chain on Surface by Molecular Dynamics Simulation[J]. Chem. J. Chinese Universities, 2005, 26(5): 960.

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Aggregation of Anchored Polymer Chain on Surface by Molecular Dynamics Simulation

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