Fusion-Induced Coil-to-Globule Transition in Polymeric Solvents: A Hysteresis Process

IF 5.1 1区化学 Q1 POLYMER SCIENCE Macromolecules Pub Date : 2025-03-05 DOI:10.1021/acs.macromol.4c02502

Xutao Xia, Yuci Xu

引用次数: 0

Abstract

We develop a theory to describe the two-chain interaction by considering the conformational change during fusion and fission. A fusion-induced coil-to-globule transition in the polymeric solvent is well-discovered by this proposed theory. By evaluating the second virial coefficient from the potential of mean force (PMF), we find that two coils show effective attraction, indicating that phase separation can take place by the aggregation of coils without going through the coil-to-globule (C–G) transition. This is different from the phase separation of the polymer solution, where phase separation usually takes place after the C–G transition. Finally, we study the reverse process─fission, where a globule-to-coil (G–C) transition is triggered by the fission. Interestingly, the fusion and fission show a hysteresis process in the long-solvent chain due to the first-order nature of the C–G transition.

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通过考虑聚变和裂变过程中的构象变化，我们提出了一种描述双链相互作用的理论。这一理论很好地发现了聚合溶剂中由聚变引起的线圈到球体的转变。通过评估平均力势（PMF）的第二维里系数，我们发现两个线圈显示出有效的吸引力，这表明相分离可以通过线圈的聚集而发生，无需经历线圈到球体（C-G）的转变。这与聚合物溶液的相分离不同，聚合物溶液的相分离通常发生在 C-G 转变之后。最后，我们还研究了反向过程--裂变，即由裂变引发的球泡到线圈（G-C）转变。有趣的是，由于 C-G 转变的一阶性质，聚变和裂变在长溶剂链中呈现出滞后过程。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Macromolecules 工程技术-高分子科学

CiteScore

9.30

自引率

16.40%

发文量

942

审稿时长

2 months

期刊介绍： Macromolecules publishes original, fundamental, and impactful research on all aspects of polymer science. Topics of interest include synthesis (e.g., controlled polymerizations, polymerization catalysis, post polymerization modification, new monomer structures and polymer architectures, and polymerization mechanisms/kinetics analysis); phase behavior, thermodynamics, dynamic, and ordering/disordering phenomena (e.g., self-assembly, gelation, crystallization, solution/melt/solid-state characteristics); structure and properties (e.g., mechanical and rheological properties, surface/interfacial characteristics, electronic and transport properties); new state of the art characterization (e.g., spectroscopy, scattering, microscopy, rheology), simulation (e.g., Monte Carlo, molecular dynamics, multi-scale/coarse-grained modeling), and theoretical methods. Renewable/sustainable polymers, polymer networks, responsive polymers, electro-, magneto- and opto-active macromolecules, inorganic polymers, charge-transporting polymers (ion-containing, semiconducting, and conducting), nanostructured polymers, and polymer composites are also of interest. Typical papers published in Macromolecules showcase important and innovative concepts, experimental methods/observations, and theoretical/computational approaches that demonstrate a fundamental advance in the understanding of polymers.