Hierarchical modeling of entangled polymers
Hierarchical modeling of entangled polymers
复制标题
缠结聚合物的分层建模
DOI：
10.1002/masy.200750612
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发表时间：
2007
影响因子：
--
通讯作者：
A. E. Likhtman
中科院分区：
文献类型：
--
作者：
Jorge Ramírez;S. K. Sukumaran;A. E. Likhtman
我们证明，它是可能的链接多链分子动力学模拟与管模型使用单链滑动链接模型作为桥梁。这种分层的方法可以显着加快模拟，使我们能够跨越相关的时间尺度与管理论进行比较。在分子动力学模拟中，用滑动弹簧模型拟合单个单体的均方位移，我们表明可以预测应力松弛。然后，我们分析的应力松弛从滑弹簧模拟的框架内管理论。在没有约束释放的情况下，我们建立的松弛模量可以分解为快速和纵向劳斯模式，和管生存的贡献之和。最后，我们讨论了一些悬而未决的问题，可能是有益的，在渲染管模型定量，即使是轻度纠缠的聚合物的未来方向。
We demonstrate that it is possible to link multi-chain molecular dynamics simulations with the tube model using a single chain slip-links model as a bridge. This hierarchical approach allows significant speed up of simulations, permitting us to span the time scales relevant for a comparison with the tube theory. Fitting the mean-square displacement of individual monomers in molecular dynamics simulations with the slip-spring model, we show that it is possible to predict the stress relaxation. Then, we analyze the stress relaxation from slip-spring simulations in the framework of the tube theory. In the absence of constraint release, we establish that the relaxation modulus can be decomposed as the sum of contributions from fast and longitudinal Rouse modes, and tube survival. Finally, we discuss some open questions regarding possible future directions that could be profitable in rendering the tube model quantitative, even for mildly entangled polymers.