Rouse Mode Analysis of Relaxation in Polymer Blends,Macromolecular Theory and Simulations

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Rouse Mode Analysis of Relaxation in Polymer Blends
Macromolecular Theory and Simulations ( IF 1.8 ) Pub Date : 2020-12-31 , DOI: 10.1002/mats.202000084
Wei Li ₁ , Xue‐Zheng Cao ₁ , Holger Merlitz ₂ , Chen‐Xu Wu ₁

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The relaxation spectra of the components in polymer blends determine the dynamic mechanical properties of the corresponding composite materials, which, in thermo‐rheological studies, show a delicate dependence on their chemical and physical properties as well as its bulk composition. A molecular dynamics simulation based Rouse mode analysis is performed to detect the relaxation spectra of the component chains on all length scales ranging from one monomer to the whole chain size, indicating that the bulk composition dominates the relaxation dynamics of the components in miscible polymer blends. The relaxation of component chains accelerates on all length scales as increasing the free volume available to monomers to move, with the dependence of mobility shift on composition being quantified by a Williams–Landel–Ferry like function governing the time‐composition superposition. Role of the chain connectivity induced self‐concentration effect on chain relaxation in polymer blends is discussed and proved to be limited, which leads to a visible but subtle length‐scale dependent rheological complexity as the composition is varied.

中文翻译：

聚合物共混物中弛豫的唤醒模式分析

聚合物共混物中各组分的弛豫谱决定了相应复合材料的动态力学性能，在热流变学研究中，它们对它们的化学和物理性能以及其整体组成有着微妙的依赖。进行了基于分子动力学模拟的Rouse模式分析，以检测从一个单体到整个链大小的所有长度尺度上组分链的弛豫谱，这表明在可混溶的聚合物共混物中，本体组成支配了组分的弛豫动力学。随着增加单体可移动的自由体积，组分链的松弛在所有长度尺度上都加速，通过控制时间组成叠加的类威廉姆斯–兰德尔–费里（Williams-Landel-Ferry）函数来量化迁移率对成分的依赖性。讨论并证明了链连接性诱导的自浓缩效应对聚合物共混物中链弛豫的作用是有限的，随着组成的变化，这导致可见的但细微的取决于长度尺度的流变复杂性。

更新日期：2020-12-31

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