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A multi-chain polymer slip-spring model with fluctuating number of entanglements: Density fluctuations, confinement, and phase separation

机译:多链聚合物滑动弹簧模型,具有波动的缠结数量:密度波动,限制和相分离

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摘要

Coarse grained simulation approaches provide powerful tools for the prediction of the equilibrium properties of polymeric systems. Recent efforts have sought to develop coarse-graining strategies capable of predicting the non-equilibrium behavior of entangled polymeric materials. Slip-link and slip-spring models, in particular, have been shown to be capable of reproducing several key aspects of the linear response and rheology of polymer melts. In this work, we extend a previously proposed multi-chain slip-spring model in a way that correctly incorporates the effects of the fluctuating environment in which polymer segments are immersed. The model is used to obtain the equation of state associated with the slip-springs, and the results are compared to those of related numerical approaches and an approximate analytical expression. The model is also used to examine a polymer melt confined into a thin film, where an inhomogeneous distribution of polymer segments is observed, and the corresponding inhomogeneities associated with density fluctuations are reflected on the spatial slip-spring distribution.
机译:粗粒模拟方法为预测聚合物系统的平衡性能提供了强大的工具。最近的努力试图开发能够预测缠绕的聚合物材料的非平衡行为的粗晶策略。特别是已经证明了滑动链路和滑动弹簧模型能够再现聚合物熔体线性响应和流变学的几个关键方面。在这项工作中,我们以正确的方式延伸先前提出的多链滑动弹簧模型,该方法可以正确地结合浸入聚合物段的波动环境的效果。该模型用于获得与滑动弹簧相关的状态的等式,并将结果与​​相关数值方法和近似分析表达进行比较。该模型还用于检查限制在薄膜中的聚合物熔体,其中观察到聚合物段的不均匀分布,并且对密度波动相关的相应的不均匀性反映在空间滑动弹簧分布上。

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