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Double Asymptotic Structures of Topologically Interlocked Molecules
ACS Macro Letters ( IF 5.1 ) Pub Date : 2021-08-10 , DOI: 10.1021/acsmacrolett.1c00259
Jiangtao Li 1 , Fang Gu 1 , Ning Yao 1 , Haijun Wang 1 , Qi Liao 2
Affiliation  

The mean square size of topologically interlocked molecules (TIMs) is presented as a linear combination of contributions from the backbone and subcomponents. Using scaling analyses and extensive molecular dynamics simulations of polycatenanes as a typical example of TIMs, we show that the effective exponent ν(m) for the size dependence of the backbone on the monomer number of subcomponent m is asymptotic to a value ν (∼0.588 in good solvents) with a correction of m–0.47, which is the same as for the covalently linked polymer. However, the effective exponent for the size dependence of subcomponents on m is asymptotic to the same value ν but with a new correction of m–1.0. The different corrections to the scaling on the backbone and subcomponent structure induce a surprising double asymptotic behavior for the architecture of the TIMs. The scaling model that takes into account the double asymptotic behavior is in good quantitative agreement with the simulation result that the effective exponent for the size dependence of TIMs on m increases with the subcomponent number n. The full scaling functional form of the size dependence on m and n for polycatenanes in a good solvent is well described by a simple sum of two limiting behaviors with different corrections.

中文翻译:

拓扑互锁分子的双渐近结构

拓扑互锁分子 (TIM) 的均方大小表示为主链和子组分贡献的线性组合。使用聚链烷的缩放分析和广泛的分子动力学模拟作为 TIM 的典型示例,我们表明,主链尺寸依赖于子组分m的单体数量的有效指数 ν( m )渐近于值 ν (~0.588在良溶剂中),校正为m –0.47,这与共价连接的聚合物相同。然而,子组件的尺寸依赖于m的有效指数渐近到相同的值 ν,但新的修正为m –1.0. 对主干和子组件结构的缩放比例的不同修正导致了 TIM 架构的令人惊讶的双渐近行为。考虑到双渐近行为的缩放模型与模拟结果在定量上吻合良好,即 TIM 对m的尺寸依赖性的有效指数随着子组件数n的增加而增加。聚链烷在良好溶剂中的尺寸依赖于mn的全标度函数形式可以通过两个具有不同校正的限制行为的简单总和来很好地描述。
更新日期:2021-09-21
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