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首页> 外文期刊>Macromolecular theory and simulations >Toward an improved description of constraint release and contour length fluctuations in tube models for entangled polymer melts guided by atomistic simulations
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Toward an improved description of constraint release and contour length fluctuations in tube models for entangled polymer melts guided by atomistic simulations

机译：为了更好地描述由原子模拟指导的缠结聚合物熔体的管模型中的约束释放和轮廓长度波动

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摘要

By mapping atomistic trajectories accumulated in the course of long molecular dynamics simulations onto the tube model for model mono- and bidisperse polyethylene and cis-1,-4 and trans-1,4-polybutadiene melts, we have computed contributions to chain dynamics in entangled polymers from pure reptation, contour length fluctuation, and constraint release. We find that the tube diameter is the same in the matrices with molecular weight (MW) above the characteristic value M_e for the formation of entanglements, but becomes larger in the matrices with MW below M_e, in agreement with the Viovy et al. hypothesis. Additional results for the segment survival probability function ψ(s,t) have been used to propose modifications to the dual constraint model of Pattamaprom et al. and to the Leygue et al. model.
机译：通过将长分子动力学模拟过程中积累的原子轨迹映射到模型单-和双分散聚乙烯和cis-1，-4和trans-1,4-聚丁二烯熔体的管模型中，我们计算了缠结中链动力学的贡献纯复制，轮廓长度波动和约束释放而产生的聚合物。我们发现，在分子量（MW）高于特征值M_e的矩阵中，管的直径相同，但缠结的形成却变得更大;而在MW低于M_e的矩阵中，管径变得更大。假设。段生存概率函数ψ（s，t）的其他结果已用于提出对Pattamaprom等人的双重约束模型的修改。和莱格等人。模型。

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