Equilibrium Morphologies of a Macromolecule under Soft Confinement

IF 5.2 1区化学 Q1 POLYMER SCIENCE

Macromolecules Pub Date : 2025-07-21 DOI:10.1021/acs.macromol.4c01614

Subhadip Biswas, and , Buddhapriya Chakrabarti*,

引用次数: 0

Abstract

We study equilibrium shapes and shape transformations of a confined semiflexible chain inside a soft lipid tubule by using simulations and continuum theories. The deformed tubular shapes and chain conformations depend on the relative magnitudes of their bending moduli. We characterize the collapsed macromolecular shapes by computing statistical quantities that probe the polymer properties at small length scales and report a prolate to toroidal coil transition for stiff chains. Deformed tubular shapes, calculated by using elastic theories, agree with simulations. In conjunction with scattering studies, our work provides a mechanistic understanding of macromolecular encapsulation in soft structures.

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软约束下大分子的平衡形态

利用模拟和连续介质理论研究了软脂管内受限半柔性链的平衡形状和形状变换。变形的管状和链状构象取决于它们的弯曲模量的相对大小。我们通过计算在小长度尺度上探测聚合物性质的统计量来表征坍塌的大分子形状，并报告了刚性链的长形到环形线圈的转变。用弹性理论计算的变形管的形状与模拟结果一致。结合散射研究，我们的工作提供了对软结构中大分子包封的机理理解。

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.