论文标题

拓扑对流体流体界面上聚合物链的静电和动力学的影响:分子动力学仿真研究

Effect of topology on the statics and dynamics of a polymer chain at the fluid-fluid interface: a molecular dynamics simulation study

论文作者

Thongam, Jenis, Shagolsem, Lenin S.

论文摘要

通过分子动力学模拟研究了链拓扑对两种不混溶流体界面链接的静态和动力学的影响。对于三个拓扑不同的链,即相同分子量的线性,线性,环和三叶链结,对聚合物 - 流体和流体 - 流体相互作用的影响对流体界面宽度,链构象,形状和链动力学的影响。对于尖锐的二元流体系统,界面宽度对拓扑和聚合物 - 流体相互作用性质不敏感,而对于弱接口系统,则可以看到弱的非单调变化。与线性和环形聚合物相比,由于额外的约束,与Trefoil-Knot链的拓扑相比,具有Trefoil-Knot链拓扑的链伸展受到拓扑的显着影响。瞬时形状也通过形状参数量化。此外,观察到,质量均方位移中心(MSD)的定性行为与拓扑无关,即所有链条类型都显示出相同的扩散指数$ α〜(\ oft 1)$。但是,自扩散常数取决于拓扑结构,对于Trefoil-nong-nong链而言,它最大。与单体MSD的早期时间行为相关的一个有趣的观察结果是,在次延伸方案中,不同参数的$α$(独立于拓扑)的$α$的值分为两个不同的范围(0.52----0.59和0.62---0.67)(0.52---0.59和0.62---0.67),这与在下面的隔离范围和下面的隔离范围相关的范围与下面的隔离范围相关,并具有平等的范围,并且是纯粹的互动范围,并且是一个纯粹的互动范围。流体相。

The effect of chain topology on the statics and dynamics of chain at the interface of two immiscible fluids is studied by means of molecular dynamics simulations. For three topologically different chains, namely, linear, ring, and trefoil-knot of same molecular weight the effect of varying both polymer--fluid and fluid--fluid interaction nature on the width of the fluid interface, chain conformation, shape, and chain dynamics. For sharp-interface binary-fluid system, the interface width is insensitive to both topology and polymer-fluid interaction nature, while a weak non-monotonic variation is seen for weak-interface system. Chain extension normal to the interface plane is significantly affected by the topology with trefoil-knot chain, due to the additional constraint, has the largest value compared to both linear and ring polymers. Instantaneous shapes are also quantified through shape parameters. Furthermore, it is observed that the qualitative behavior of center of mass mean-square displacement (MSD) is independent of topology, i.e., all the chain types show same diffusion exponent $α~(\approx 1)$. However, the self-diffusion constant depends on the topology and it is largest for trefoil-knot chain. An interesting observation pertaining the early time behavior of monomeric-MSD is that, within the sub-diffusive regime, the values of $α$ for different parameters (independent of topology) are grouped into two distinct ranges (0.52--0.59 and 0.62--0.67) which is related to the different chain conformation for polymer-fluid interaction range below and above a threshold value equal to that of the self-interaction of the pure fluid phase.

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