具有流体动力学相互作用的单个聚电解质链的崩溃和膨胀动力学

Jiaxing Yuan, Tine Curk
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引用次数: 0

摘要

我们研究了具有流体动力学相互作用的线性聚电解质(PE)的塌缩和膨胀动力学。利用耗散粒子动力学的珠链聚电解质模型、长程静电和显式离子,我们研究了塌缩 tcol 和膨胀 texp 的时间尺度如何取决于链长 N,并得到了 tcol ∼ Nα 和 texp ∼ Nβ 的比例关系。对于中性聚合物,我们得出了 α = 0.94 ± 0.01 和 β = 1.97 ± 0.10 的值。有趣的是,当盐浓度在 c = 10-4 到 10-2 M 之间时,静电作用的引入会明显地使 α 变为 α ≈ 1.4 ± 0.1。另一方面,无论考虑的盐浓度或离子大小如何,膨胀比例都大致保持不变,即 β ≈ 2。我们发现 β > α 适用于所有考虑条件,这意味着在长聚合物的极限条件下,膨胀总是慢于塌缩。这种不对称性可以用塌缩和膨胀过程不同的动力学路径来解释。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Collapse and expansion kinetics of a single polyelectrolyte chain with hydrodynamic interactions
We investigate the collapse and expansion dynamics of a linear polyelectrolyte (PE) with hydrodynamic interactions. Using dissipative particle dynamics with a bead–spring PE model, long-range electrostatics, and explicit ions, we examine how the timescales of collapse tcol and expansion texp depend on the chain length N and obtain scaling relationships tcol ∼ Nα and texp ∼ Nβ. For neutral polymers, we derive values of α = 0.94 ± 0.01 and β = 1.97 ± 0.10. Interestingly, the introduction of electrostatic interaction markedly shifts α to α ≈ 1.4 ± 0.1 for salt concentrations within c = 10−4 to 10−2 M. A reduction in the ion-to-monomer size ratio noticeably reduces α. On the other hand, the expansion scaling remains approximately constant, β ≈ 2, regardless of the salt concentration or ion size considered. We find β > α for all conditions considered, implying that expansion is always slower than collapse in the limit of long polymers. This asymmetry is explained by distinct kinetic pathways of collapse and expansion processes.
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