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<p>Molecular dynamics simulations were performed to investigate the sliding dynamics of a small charged ring chain along rigid cyclic diblock polyelectrolyte in catenane immersed in salt solution. We found that both the mean-square displacement <i>g</i><sub>3</sub>(<i>t</i>) and diffusion coefficient <i>D</i> of ring are influenced by the salt type, electrostatic interaction strength <i>A</i> and salt concentration <i>c</i><sub>s</sub>. <i>D</i> first decreases and then increases as <i>A</i> increases when <i>A</i> is not large. At large <i>A, D</i> decreases with an increase in <i>A</i> owing to the polyelectrolyte charge reversal caused by the aggregation of ions near it. Meanwhile, <i>g</i><sub>3</sub>(<i>t</i>) exhibited intermediate oscillating behavior at moderate <i>A</i> in monovalent cation salt solution. The sliding dynamics of ring can be attributed to the free energy landscape for diffusion. According to the potential of mean force (PMF) of ring chain, we found that our simulation results agreed well with the theoretical results of Lifson-Jackson formula. This study can provide a practical model for the diffusion of charged particles in different dielectric and periodic media, and provides a new perspective for regulating the sliding dynamics of mechanically interlocked molecules in electrolyte solutions.</p>

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Salt Effects on Sliding Dynamics of Charged Ring on Diblock Polyelectrolyte Chain in Catenane

  • 期刊论文

  • 发表日期：

    2025年3月11日

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  • Jia-Xin Wu,
  • Zhi-Yong Yang,
  • Ke Li,
  • Lin-Xi Zhang

摘要

Molecular dynamics simulations were performed to investigate the sliding dynamics of a small charged ring chain along rigid cyclic diblock polyelectrolyte in catenane immersed in salt solution. We found that both the mean-square displacement g3(t) and diffusion coefficient D of ring are influenced by the salt type, electrostatic interaction strength A and salt concentration cs. D first decreases and then increases as A increases when A is not large. At large A, D decreases with an increase in A owing to the polyelectrolyte charge reversal caused by the aggregation of ions near it. Meanwhile, g3(t) exhibited intermediate oscillating behavior at moderate A in monovalent cation salt solution. The sliding dynamics of ring can be attributed to the free energy landscape for diffusion. According to the potential of mean force (PMF) of ring chain, we found that our simulation results agreed well with the theoretical results of Lifson-Jackson formula. This study can provide a practical model for the diffusion of charged particles in different dielectric and periodic media, and provides a new perspective for regulating the sliding dynamics of mechanically interlocked molecules in electrolyte solutions.