溶液中受限驱动聚合物的干扰交叉。

IF 2.9 3区 化学 Q3 CHEMISTRY, PHYSICAL
Soft Matter Pub Date : 2024-10-30 DOI:10.1039/d4sm00761a
Setarehalsadat Changizrezaei, Mikko Karttunen, Colin Denniston
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引用次数: 0

摘要

我们利用晶格-玻尔兹曼分子动力学(LBMD)模拟研究了浸入流体中的受限聚合物在直径与通道宽度相当的大球形胶体推动下的压缩过程。我们在单体间施加了纯排斥和弱吸引伦纳德-琼斯(LJ)势的情况下研究了链的变形。球体的速度变化超过 3 个数量级。在单体间的斥力和吸引力作用下,链在低推动速度时处于非致密状态。当球形胶体的速度超过临界值 v* 时,链的后端会过渡到高密度状态,平均平方单体位移(MSD)值较低。然而,前端仍处于非致密状态,MSD 值较高,这表明存在伪双态共存现象。每单体体积和 MSD 与球速的函数关系也揭示了这种交叉。我们还通过研究不同时间的折叠事件来研究聚合物动力学。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Jamming crossovers in a confined driven polymer in solution.

We use lattice-Boltzmann molecular dynamics (LBMD) simulations to study the compression of a confined polymer immersed in a fluid and pushed by a large spherical colloid with a diameter comparable to the channel width. We examined the chain's deformation with both purely repulsive and weakly attractive Lennard-Jones (LJ) potentials applied between the monomers. The sphere's velocity was varied over 3 orders of magnitude. The chain is in a non-dense state at low pushing velocities for both repulsive and attractive monomer interactions. When the velocity of the spherical colloid exceeds a threshold v*, the back end of the chain transitions to a high density state with low mean square monomer displacement (MSD) values. The front end, however, remains in a non-dense state with high MSD indicating a pseudo two-state coexistence. This crossover is also revealed through volume per monomer and MSD as a function of the sphere's velocity. We also studied polymer dynamics by investigating folding events at different times.

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来源期刊
Soft Matter
Soft Matter 工程技术-材料科学:综合
CiteScore
6.00
自引率
5.90%
发文量
891
审稿时长
1.9 months
期刊介绍: Where physics meets chemistry meets biology for fundamental soft matter research.
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