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首页> 外文期刊>The Journal of Chemical Physics >Structure formation during the crystallization induction period of a short chain-molecule system: A molecular dynamics study
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Structure formation during the crystallization induction period of a short chain-molecule system: A molecular dynamics study

机译:短链分子系统结晶诱导期的结构形成:分子动力学研究

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A molecular dynamics simulation has been performed for a short chain-molecule system to study structure formation during the crystallization induction period. A model simulating n-alkane having 20 methylene units was used for the short-chain molecule. A model system containing either 250 or 2000 chains was quenched from a high temperature, and the structure formation was examined at constant temperature and pressure. The model system containing 250 chains eventually forms an ordered phase after the induction period, during which macroscopic quantities, such as volume, remain almost constant. In spite of these small changes in the macroscopic quantities, development of local parallel order is significant during the induction period. We also found that the development of local parallel order causes density fluctuations which appear as a weak small-angle peak in the structure factor. A characteristic length scale corresponding to the density fluctuations becomes larger as time elapses in the induction period. These features are qualitatively in accord with recent experimental findings on a different polymer system [M. Imai ct al., Phys. Rev. B 52, 12 696 (1995)]. (C) 1998 America Institute of Physics. [S0021-9606(98)51037-9] [References: 26]
机译:已经对短链分子系统进行了分子动力学模拟,以研究结晶诱导期间的结构形成。短链分子使用模拟具有20个亚甲基单元的正构烷烃的模型。从高温淬灭包含250或2000条链的模型系统,并在恒定温度和压力下检查结构形成。包含250条链的模型系统最终在诱导期之后形成有序相,在此期间,宏观量(例如体积)几乎保持恒定。尽管宏观量有这些小的变化,在诱导期局部平行有序的发展还是很重要的。我们还发现,局部平行阶的发展会引起密度波动,在结构因子中以微弱的小角度峰值出现。在感应期间中,随着时间的流逝,与浓度波动相对应的特征长度尺度变大。这些特征在质量上与最近在不同聚合物体系上的实验结果一致[M.今井等,物理学。修订版B 52,12 696(1995)]。 (C)1998美国物理研究所。 [S0021-9606(98)51037-9] [参考:26]

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