Tunable Knot Segregation in Copolyelectrolyte Rings Carrying a Neutral Segment,ACS Macro Letters

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Tunable Knot Segregation in Copolyelectrolyte Rings Carrying a Neutral Segment
ACS Macro Letters ( IF 5.1 ) Pub Date : 2021-10-19 , DOI: 10.1021/acsmacrolett.1c00453
Andrea Tagliabue ₁ , Cristian Micheletti ₂ , Massimo Mella ₁

Affiliation

We use Langevin dynamics simulations to study the knotting properties of copolyelectrolyte rings carrying neutral segments. We show that by solely tuning the relative length of the neutral and charged blocks, one can achieve different combinations of knot contour position and size. Strikingly, the latter is shown to vary nonmonotonically with the length of the neutral segment; at the same time, the knot switches from being pinned at the block’s edge to becoming trapped inside it. Model calculations relate both effects to the competition between two adversarial mechanisms: the energy gain of localizing one or more of the knot’s essential crossings on the neutral segment and the entropic cost of such localization. Tuning the length of the neutral segment sets the balance between the two mechanisms and hence the number of localized essential crossings, which in turn modulates the knot’s size. This general principle ought to be useful in more complex systems, such as multiblock copolyelectrolytes, to achieve a more granular control of topological constraints.

中文翻译：

带有中性段的共聚电解质环中的可调结偏析

我们使用朗之万动力学模拟来研究携带中性链段的共聚电解质环的打结特性。我们表明，通过单独调整中性块和带电块的相对长度，可以实现结轮廓位置和大小的不同组合。引人注目的是，后者显示为随中性段的长度非单调变化。同时，结从被固定在块的边缘变成被困在里面。模型计算将这两种影响都与两种对抗机制之间的竞争联系起来：在中性段上定位一个或多个结的基本交叉点的能量增益和这种定位的熵成本。调整中性段的长度设置了两种机制之间的平衡，从而设置了局部基本交叉点的数量，这反过来又调节了结的大小。这个一般原则应该在更复杂的系统中有用，例如多嵌段共聚电解质，以实现对拓扑约束的更精细控制。

更新日期：2021-11-16

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