Polymer Escape from Confining Nanotube in Reverse Flow
Polymer Escape from Confining Nanotube in Reverse Flow
复制标题
聚合物在逆流中从限制纳米管中逸出
DOI：
10.1021/acs.macromol.7b00552
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发表时间：
2017
期刊：
影响因子：
5.5
通讯作者：
Shi Tongfei
中科院分区：
文献类型：
--
作者：
Ding Mingming;Duan Xiaozheng;Shi Tongfei
使用混合模拟方法，结合了晶格玻尔兹曼方法的流动和聚合物的分子动力学模型，我们研究了聚合物逃逸从一个封闭的纳米管在反向流动。我们证明了在逃逸动力学的限制聚合物的情况下，有和没有反向流动的重大差异。我们的模拟证实了存在一个反向的临界速度通量，这是由于熵力（约束自由能）和流体动力（流速）之间的平衡。此外，我们发现，在速度通量的增加降低了逃逸速度的聚合物，而在限制纳米管的直径的变化对逃逸速度的聚合物的影响仍然微不足道。增加的速度通量迫使聚合物沿着具有拉伸构象的纳米管的边界逃逸。这种现象变得不那么明显的直径的限制纳米管。
Using a hybrid simulation method that combines a lattice-Boltzmann approach for the flow and a molecular dynamics model for the polymer, we investigated the polymer escape from a confining nanotube in a reverse flow. We demonstrate the substantial disparity in escape dynamics of the confined polymer for the cases with and without the reverse flow. Our simulations confirm the existence of a reverse critical velocity flux, which results from a balance between the entropic force (confinement free energy) and the hydrodynamic force (velocity of the flow). Furthermore, we find that the increase in the velocity flux reduces the escape velocity of the polymer, whereas the influence of variations in the diameter of the confining nanotube on the escape velocity of the polymer remains insignificant. The increasing velocity flux forces the polymer to escape along the boundary of the nanotubes with a stretched conformation. This phenomena turns less obvious with the increase in the diameter of the confining nanotube....