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本体及受限条件下棒状聚合物从各向同性向向列相转变的分子模拟

Molecular Simulation of the Isotropic-to-Nematic Transition of Rod-like Polymers in Bulk and Under Confinement.

作者信息

Yan Biao, Martínez-Fernández Daniel, Foteinopoulou Katerina, Karayiannis Nikos Ch

机构信息

Institute for Optoelectronic Systems and Microtechnology (ISOM) and Escuela Técnica Superior de Ingenieros Industriales (ETSII), Universidad Politécnica de Madrid (UPM), José Gutierrez Abascal 2, 28006 Madrid, Spain.

出版信息

Polymers (Basel). 2025 Jun 19;17(12):1703. doi: 10.3390/polym17121703.

DOI:10.3390/polym17121703
PMID:40574231
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC12197311/
Abstract

We conduct extensive Monte Carlo simulations to investigate the factors that control the isotropic-to-nematic transition of hard colloidal polymers in bulk and under various conditions of confinement. Utilizing a highly idealized model, polymers are represented as linear chains of tangent hard spheres of uniform length, whose stiffness is controlled by a bending potential leading to rod-like configurations. Confinement is realized through the presence of flat, parallel, and impenetrable walls in one, two, or three dimensions while periodic boundary conditions are applied on the unconstrained dimensions. All simulations are performed through the Simu-D software, composed of conventional and advanced, chain-connectivity-altering Monte Carlo algorithms. We explore in detail how distinct factors, including chain length, stiffness, confinement, and packing density affect the isotropic-to-nematic transition exhibited by the polymer chains and identify with high precision the concentration range where this phase change takes place as a function of the applied conditions.

摘要

我们进行了广泛的蒙特卡罗模拟，以研究在本体以及各种受限条件下控制硬胶体聚合物从各向同性向向列相转变的因素。利用一个高度理想化的模型，聚合物被表示为长度均匀的相切硬球的线性链，其刚性由导致棒状构型的弯曲势控制。通过在一维、二维或三维中存在平坦、平行且不可穿透的壁来实现受限，而在无约束维度上应用周期性边界条件。所有模拟均通过Simu-D软件进行，该软件由传统和先进的、改变链连接性的蒙特卡罗算法组成。我们详细探讨了包括链长、刚性、受限和堆积密度在内的不同因素如何影响聚合物链所呈现的各向同性向向列相转变，并高精度地确定了作为应用条件函数的发生这种相变的浓度范围。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7c3d/12197311/40f61761e49e/polymers-17-01703-g016.jpg
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2
Microcanonical Analysis of Semiflexible Homopolymers with Variable-Width Bending Potential.具有可变宽度弯曲势的半柔性均聚物的微正则分析。
Polymers (Basel). 2025 Mar 27;17(7):906. doi: 10.3390/polym17070906.
3
Assessing depletion attractions between colloidal nanocrystals.评估胶体纳米晶体之间的耗尽吸引力。
Sci Adv. 2025 Apr 11;11(15):eadv2216. doi: 10.1126/sciadv.adv2216. Epub 2025 Apr 9.
4
Ultra-slow self-similar coarsening of physical fibrillar gels formed by semiflexible polymers.由半柔性聚合物形成的物理纤维凝胶的超慢自相似粗化
Soft Matter. 2025 Apr 9;21(15):2803-2825. doi: 10.1039/d4sm01479k.
5
Probing cage dynamics in concentrated hard-sphere suspensions and glasses with high frequency rheometry.用高频流变学探究浓硬球悬浮液和玻璃态中的笼子动力学。
Soft Matter. 2025 Apr 2;21(14):2607-2622. doi: 10.1039/d4sm01428f.
6
Modeling nematic phase main-chain liquid crystal elastomer synthesis, mechanics, and thermal actuation coarse-grained molecular dynamics.向列相主链液晶弹性体合成、力学及热驱动的粗粒度分子动力学建模
Soft Matter. 2024 Nov 27;20(46):9219-9231. doi: 10.1039/d4sm00528g.
7
Theoretical analysis of the structure, thermodynamics, and shear elasticity of deeply metastable hard sphere fluids.深度亚稳硬球流体的结构、热力学和剪切弹性的理论分析。
Phys Rev E. 2024 Sep;110(3-1):034606. doi: 10.1103/PhysRevE.110.034606.
8
Irreversible Monte Carlo Algorithms for Hard Disk Glasses: From Event-Chain to Collective Swaps.用于硬盘玻璃态的不可逆蒙特卡罗算法：从事件链到集体交换
Phys Rev Lett. 2024 Jul 12;133(2):028202. doi: 10.1103/PhysRevLett.133.028202.
9
Random close packing of semi-flexible polymers in two dimensions: Emergence of local and global order.二维半柔性聚合物的随机紧密堆积：局部和全局有序的出现。
J Chem Phys. 2024 Jul 21;161(3). doi: 10.1063/5.0216436.
10
Decoupling of rotation and translation at the colloidal glass transition.胶体玻璃化转变时旋转与平移的解耦
J Chem Phys. 2024 Jul 7;161(1). doi: 10.1063/5.0205459.