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论文类型：期刊论文

发表时间：2014-01-01

发表刊物：INTERNATIONAL JOURNAL OF POLYMER SCIENCE

收录刊物：SCIE

ISSN号：1687-9422

摘要：We propose a molecular dynamics method with vibration excitation, named as VEMD, to investigate the vibration effect on chain folding for polymer molecule. The VEMD method is based on the introduction of periodic force, the amplitude and frequency of which can be adjusted, and the method was applied to the folding simulation of a polyethylene chain. Simulation results show that the vibration excitation significantly affects the folding of the polyethylene, and frequency and amplitude of the vibration excitation play key roles in VEMD. Different frequencies and amplitudes will determine how and to what extent does the vibration excitation affect the folding process of the polyethylene structure.