Universal Scaling Behaviors of Interfacial Thickness in Polymer Globules

IF 5.1 1区 化学 Q1 POLYMER SCIENCE Macromolecules Pub Date : 2024-11-05 DOI:10.1021/acs.macromol.4c01436
Joohyeong Park, Hyun Woo Cho
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Abstract

By employing parallel tempering molecular dynamics simulations with a bead-spring model, we investigate the universal scaling of interfacial thickness in polymer globules. Our findings reveal that while conventional predictions assuming a sharp interface effectively describe the transition in polymer size from coiled to globule states with temperature variations, they fail to capture the core density of the globules. This failure is attributed to a substantial interfacial thickness relative to the globule size, suggesting the existence of polymers in an intermediate regime before reaching fully collapsed states. Notably, the observed interfacial thickness displays universal scaling behaviors predicted by previous field-theoretical approaches, affirming the existence of a distinct intermediate globular regime identifiable by its unique scaling of interfacial thickness. We demonstrate that discrepancies in the scaling behavior of core density in intermediate regimes can be quantitatively accounted for by the universal scaling of interfacial thickness, highlighting the critical importance of considering interfacial thickness for a precise understanding of the conformations and associated structural properties of polymer globules.

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聚合物球粒中界面厚度的普遍缩放行为
通过采用珠状弹簧模型进行并行回火分子动力学模拟,我们研究了聚合物球状体中界面厚度的普遍缩放性。我们的研究结果表明,虽然假定界面尖锐的传统预测能有效描述聚合物尺寸随温度变化从盘绕状态到球状状态的转变,但却无法捕捉到球状聚合物的核心密度。这种失效归因于相对于胶球尺寸的巨大界面厚度,这表明聚合物在达到完全塌缩状态之前处于中间状态。值得注意的是,观察到的界面厚度显示了以前的场理论方法所预测的普遍缩放行为,这证实了存在一个独特的中间球状体系,可通过其独特的界面厚度缩放来识别。我们证明,界面厚度的普遍缩放行为可以定量地解释中间体系中核密度缩放行为的差异,突出了考虑界面厚度对于精确理解聚合物球的构象和相关结构特性的重要性。
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来源期刊
Macromolecules
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.
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