Polymer Knots in Thin Slit-Confined Melts: Thickness Dependence, Local Effects, and Stiffness

IF 5.7 1区化学 Q1 POLYMER SCIENCE

Macromolecules Pub Date : 2026-10-19 DOI:10.1021/acs.macromol.6c01338

Maurice Pierre Schmitt,Hendrik Meyer,Peter Virnau

引用次数: 0

Abstract

Abstract We study how confinement affects topology and conformations in flexible and semiflexible slit-confined polymer melts of varying thickness h. The knotting probability exhibits a maximum at intermediate thicknesses near the bulk radius of gyration h ≈ Rg,bulk, vanishes at small h, and approaches bulk values for large h. While knotting is enhanced close to boundaries, the entanglement length increases monotonically and conformations become increasingly flattened. A layer-resolved analysis of structural and topological properties allows us to reconstruct the explicit thickness dependencies by integrating layer-resolved properties of a thick slit.

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薄缝约束熔体中的聚合物结：厚度依赖、局部效应和刚度

摘要研究了不同厚度h的柔性和半柔性狭缝约束聚合物熔体中束缚对拓扑结构和构象的影响。在中等厚度处，在体积旋转半径h≈Rg附近，结结概率最大，在小h处消失，在大h处接近体积值。当结结在边界附近增强时，纠缠长度单调增加，构象变得越来越平坦。结构和拓扑属性的层分辨分析允许我们通过整合厚狭缝的层分辨属性来重建显式的厚度依赖关系。

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.