Research on Molecular Dynamic Simulation in Macromolecular System

Abstract

Abstract: Single polyethylene chain has been used as a model for investigating various molecular dynamic simulation methods that could be useful in the study of macromolecule system.The result of the investigation indicated that different force fields caused obviously different structures of polyethylene.When using OPLSforce field under vacuum condition, the phenomena of vitrification were found at 100 K, the phenomena of local crystallization was found at 200 and 300 K, and the phenomena of melting were found at 400 and 500 K.When the periodic box was added to the system, both the disordered state and crystalline state throw out stability to some extent at 300 Kin molecular dynamic simulation.

Key words: Molecular dynamics simulation, Annealing, Polyethylene, Periodic box

CLC Number:

O626

TrendMD:

SHEN Rong-Xin, FANG Ya-Yin, ZHAO Wei, SUN Hong-Wei, Yuan Man-Xue, LAI Cheng-Ming. Research on Molecular Dynamic Simulation in Macromolecular System[J]. Chem. J. Chinese Universities, 2002, 23(5): 970.

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Research on Molecular Dynamic Simulation in Macromolecular System

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