3200种模型聚合物过冷系统的分子动力学模拟

IF 0.5 Q4 MATHEMATICS, INTERDISCIPLINARY APPLICATIONS
Complex Systems Pub Date : 2008-02-27 DOI:10.1063/1.2897796
T. Muranaka
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引用次数: 0

摘要

通过分子动力学(MD)仿真对模型系统进行了研究。该系统由3200个分子组成,这些分子被放置在具有周期性边界条件的刚性立方胞中。一个分子有100个统一的原子,假设是CH2。分子有附近联合原子之间的键,向下一个键的弯曲,以及扭转势。模型系统中联合原子的运动在系统松弛的时间区域之前至少有三个时间阶段。第一阶段以弹道运动为标志。第二阶段以笼子里的运动为标志。第三阶段的标志是与周围联合原子的集体运动。第四阶段是导致系统长时间松弛的初级过程。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
A Molecular Dynamics Simulation of a Supercooled System with 3,200 Model Polymers
A model system is studied via Molecular Dynamics (MD) simulation. The system consists of 3,200 molecules placed in the rigid cubic cell with the periodic boundary condition. A molecule has 100 united atoms which are assumed the CH2. The molecule has the bonds between the united atoms nearby, the bends to the next bond, and the torsional potential. The motions of the united atoms in the model system have at least three time stages before the time region of the system relaxation. The first stage is marked by the ballistic motion. The second stage is marked by the motion in some cage. The third stage is marked by the collective motion with the surrounding united atoms. The fourth stage is marked by the elementary process which causes the system relaxation for long time.
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来源期刊
Complex Systems
Complex Systems MATHEMATICS, INTERDISCIPLINARY APPLICATIONS-
CiteScore
1.80
自引率
25.00%
发文量
18
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