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Structure of Stacked Aggregates of Semiflexible Rings Under Spherical Confinement: A Computational Study.

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Title: Structure of Stacked Aggregates of Semiflexible Rings Under Spherical Confinement: A Computational Study.
Authors: Zhou, Xiaolin1,2,3 (AUTHOR) xlzhou@hrbeu.edu.cn, Qin, Yifan1,2,3 (AUTHOR), Xie, Youfei3,4 (AUTHOR), Cherstvy, Andrey G.4,5 (AUTHOR) a.cherstvy@gmail.com
Source: Polymers (20734360). Mar2026, Vol. 18 Issue 5, p602. 23p.
Subjects: Polymer structure, Polymer aggregates, Root-mean-squares, Nanostructured materials, Molecular dynamics
Abstract: How ordered and mutually independent are semiflexible ring polymers (RPs) confined to a spherical cavity of variable radius? By varying the cavity radius, we systematically investigate the effect of the confinement size on the conformations of RPs using the coarse-grained molecular dynamics simulations. The results reveal that as the bending energy increases, the RPs exhibit a transition from a purely flexible coil to an elongated oblate-shaped object and, eventually, to a disk-like conformation. Simultaneously, the stacked aggregates composed of adjacent, mutually nearly parallel, semiflexible RPs emerge for stiffer chains. We find that the structural modulation of the stacked aggregates is regulated by the confinement size. For the conditions of strong confinement ( R < 2 R g , where R g is the radius of gyration of an RP), the semiflexible RPs undergo peculiar deformations and twisting that lead to disruption of the stacked aggregates. At R ≈ 2 R g , the average number of the RPs per stack reaches a maximum. Concurrently, the order of spatial alignment of all semiflexible RPs is maximized with the global orientational-order parameter reaching the value S ≈ 0.79 . As the cavity radius further increases, at R > 3 R g , the semiflexible RPs gain greater mobility resulting in diverse orientations of the aggregates being formed, with the order parameter dropping to S ≈ 0.05 . These findings provide important quantitative insights for future applications of the RPs, i.e., in micro- and nanodevice assembly. [ABSTRACT FROM AUTHOR]
Copyright of Polymers (20734360) is the property of MDPI and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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  Data: How ordered and mutually independent are semiflexible ring polymers (RPs) confined to a spherical cavity of variable radius? By varying the cavity radius, we systematically investigate the effect of the confinement size on the conformations of RPs using the coarse-grained molecular dynamics simulations. The results reveal that as the bending energy increases, the RPs exhibit a transition from a purely flexible coil to an elongated oblate-shaped object and, eventually, to a disk-like conformation. Simultaneously, the stacked aggregates composed of adjacent, mutually nearly parallel, semiflexible RPs emerge for stiffer chains. We find that the structural modulation of the stacked aggregates is regulated by the confinement size. For the conditions of strong confinement ( R &lt; 2 R g , where R g is the radius of gyration of an RP), the semiflexible RPs undergo peculiar deformations and twisting that lead to disruption of the stacked aggregates. At R ≈ 2 R g , the average number of the RPs per stack reaches a maximum. Concurrently, the order of spatial alignment of all semiflexible RPs is maximized with the global orientational-order parameter reaching the value S ≈ 0.79 . As the cavity radius further increases, at R &gt; 3 R g , the semiflexible RPs gain greater mobility resulting in diverse orientations of the aggregates being formed, with the order parameter dropping to S ≈ 0.05 . These findings provide important quantitative insights for future applications of the RPs, i.e., in micro- and nanodevice assembly. [ABSTRACT FROM AUTHOR]
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  Data: &lt;i&gt;Copyright of Polymers (20734360) is the property of MDPI and its content may not be copied or emailed to multiple sites without the copyright holder&#39;s express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.&lt;/i&gt; (Copyright applies to all Abstracts.)
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        Value: 10.3390/polym18050602
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        Text: English
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        StartPage: 602
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      – SubjectFull: Polymer structure
        Type: general
      – SubjectFull: Polymer aggregates
        Type: general
      – SubjectFull: Root-mean-squares
        Type: general
      – SubjectFull: Nanostructured materials
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      – SubjectFull: Molecular dynamics
        Type: general
    Titles:
      – TitleFull: Structure of Stacked Aggregates of Semiflexible Rings Under Spherical Confinement: A Computational Study.
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            NameFull: Zhou, Xiaolin
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              M: 03
              Text: Mar2026
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              Y: 2026
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