• 文献检索
  • 文档翻译
  • 深度研究
  • 学术资讯
  • Suppr Zotero 插件Zotero 插件
  • 邀请有礼
  • 套餐&价格
  • 历史记录
应用&插件
Suppr Zotero 插件Zotero 插件浏览器插件Mac 客户端Windows 客户端微信小程序
定价
高级版会员购买积分包购买API积分包
服务
文献检索文档翻译深度研究API 文档MCP 服务
关于我们
关于 Suppr公司介绍联系我们用户协议隐私条款
关注我们

Suppr 超能文献

核心技术专利：CN118964589B侵权必究
粤ICP备2023148730 号-1Suppr @ 2026

文献检索

告别复杂PubMed语法，用中文像聊天一样搜索，搜遍4000万医学文献。AI智能推荐，让科研检索更轻松。

立即免费搜索

文件翻译

保留排版，准确专业，支持PDF/Word/PPT等文件格式，支持 12+语言互译。

免费翻译文档

深度研究

AI帮你快速写综述，25分钟生成高质量综述，智能提取关键信息，辅助科研写作。

立即免费体验

自回避随机游走作为研究极端平板约束下无热线性聚合物的模型。

Self-Avoiding Random Walks as a Model to Study Athermal Linear Polymers under Extreme Plate Confinement.

作者信息

Parreño Oscar, Ramos Pablo Miguel, Karayiannis Nikos Ch, Laso Manuel

机构信息

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

出版信息

Polymers (Basel). 2020 Apr 3;12(4):799. doi: 10.3390/polym12040799.

DOI:10.3390/polym12040799
PMID:32260075
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC7240602/
Abstract

Monte Carlo (MC) simulations, built around chain-connectivity-altering moves and a wall-displacement algorithm, allow us to simulate freely-jointed chains of tangent hard spheres of uniform size under extreme confinement. The latter is realized through the presence of two impenetrable, flat, and parallel plates. Extreme conditions correspond to the case where the distance between the plates approaches the monomer size. An analysis of the local structure, based on the characteristic crystallographic element (CCE) norm, detects crystal nucleation and growth at packing densities well below the ones observed in bulk analogs. In a second step, we map the confined polymer chains into self-avoiding random walks (SAWs) on restricted lattices. We study all realizations of the cubic crystal system: simple, body centered, and face centered cubic crystals. For a given chain size (SAW length), lattice type, origin of SAW, and level of confinement, we enumerate all possible SAWs (equivalently all chain conformations) and calculate the size distribution. Results for intermediate SAW lengths are used to predict the behavior of long, fully entangled chains through growth formulas. The SAW analysis will allow us to determine the corresponding configurational entropy, as it is the driving force for the observed phase transition and the determining factor for the thermodynamic stability of the corresponding crystal morphologies.

摘要

蒙特卡罗（MC）模拟基于改变链连接性的移动和壁位移算法，使我们能够在极端受限条件下模拟大小均匀的相切硬球自由连接链。这是通过两个不可穿透、平坦且平行的平板来实现的。极端条件对应于平板之间的距离接近单体尺寸的情况。基于特征晶体学元素（CCE）范数对局部结构进行分析，发现在堆积密度远低于本体类似物中观察到的密度时就会出现晶体成核和生长。第二步，我们将受限聚合物链映射到受限晶格上的自回避随机游走（SAW）。我们研究立方晶体系统的所有变体：简单立方、体心立方和面心立方晶体。对于给定的链尺寸（SAW长度）、晶格类型、SAW起点和受限程度，我们枚举所有可能的SAW（等效于所有链构象）并计算尺寸分布。通过生长公式，利用中等SAW长度的结果来预测长的、完全缠结链的行为。SAW分析将使我们能够确定相应的构型熵，因为它是观察到的相变的驱动力以及相应晶体形态热力学稳定性的决定因素。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1a59/7240602/8b08a287330e/polymers-12-00799-g017.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1a59/7240602/652e06454f66/polymers-12-00799-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1a59/7240602/4672b9672e04/polymers-12-00799-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1a59/7240602/644a571a068a/polymers-12-00799-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1a59/7240602/a64314c6d58d/polymers-12-00799-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1a59/7240602/35ab22038058/polymers-12-00799-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1a59/7240602/1283181383df/polymers-12-00799-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1a59/7240602/5257d1572141/polymers-12-00799-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1a59/7240602/2bcd95b7d936/polymers-12-00799-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1a59/7240602/7f5664304901/polymers-12-00799-g009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1a59/7240602/791be4a2a550/polymers-12-00799-g010.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1a59/7240602/35f3d224be13/polymers-12-00799-g011.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1a59/7240602/e1c83fa2aeab/polymers-12-00799-g012.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1a59/7240602/48a0d9f283ca/polymers-12-00799-g013.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1a59/7240602/6923c85912c7/polymers-12-00799-g014.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1a59/7240602/677a7473fe9c/polymers-12-00799-g015.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1a59/7240602/b950d4af34eb/polymers-12-00799-g016.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1a59/7240602/8b08a287330e/polymers-12-00799-g017.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1a59/7240602/652e06454f66/polymers-12-00799-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1a59/7240602/4672b9672e04/polymers-12-00799-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1a59/7240602/644a571a068a/polymers-12-00799-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1a59/7240602/a64314c6d58d/polymers-12-00799-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1a59/7240602/35ab22038058/polymers-12-00799-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1a59/7240602/1283181383df/polymers-12-00799-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1a59/7240602/5257d1572141/polymers-12-00799-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1a59/7240602/2bcd95b7d936/polymers-12-00799-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1a59/7240602/7f5664304901/polymers-12-00799-g009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1a59/7240602/791be4a2a550/polymers-12-00799-g010.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1a59/7240602/35f3d224be13/polymers-12-00799-g011.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1a59/7240602/e1c83fa2aeab/polymers-12-00799-g012.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1a59/7240602/48a0d9f283ca/polymers-12-00799-g013.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1a59/7240602/6923c85912c7/polymers-12-00799-g014.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1a59/7240602/677a7473fe9c/polymers-12-00799-g015.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1a59/7240602/b950d4af34eb/polymers-12-00799-g016.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1a59/7240602/8b08a287330e/polymers-12-00799-g017.jpg

相似文献

1
Self-Avoiding Random Walks as a Model to Study Athermal Linear Polymers under Extreme Plate Confinement.自回避随机游走作为研究极端平板约束下无热线性聚合物的模型。
Polymers (Basel). 2020 Apr 3;12(4):799. doi: 10.3390/polym12040799.
2
Confined Polymers as Self-Avoiding Random Walks on Restricted Lattices.受限聚合物作为受限晶格上的自回避随机游走
Polymers (Basel). 2018 Dec 15;10(12):1394. doi: 10.3390/polym10121394.
3
Entropy-Driven Heterogeneous Crystallization of Hard-Sphere Chains under Unidimensional Confinement.一维受限条件下硬球链的熵驱动非均相结晶
Polymers (Basel). 2021 Apr 21;13(9):1352. doi: 10.3390/polym13091352.
4
Crystallization of Flexible Chains of Tangent Hard Spheres under Full Confinement.完全受限条件下切向硬球柔性链的结晶
J Phys Chem B. 2022 Aug 11;126(31):5931-5947. doi: 10.1021/acs.jpcb.2c03424. Epub 2022 Jul 29.
5
Local and Global Order in Dense Packings of Semi-Flexible Polymers of Hard Spheres.硬球半柔性聚合物致密堆积中的局部和全局秩序
Polymers (Basel). 2023 Jan 20;15(3):551. doi: 10.3390/polym15030551.
6
Crystal, Fivefold and Glass Formation in Clusters of Polymers Interacting with the Square Well Potential.与方阱势相互作用的聚合物簇中的晶体、五重态和玻璃态形成
Polymers (Basel). 2020 May 13;12(5):1111. doi: 10.3390/polym12051111.
7
Spontaneous crystallization in athermal polymer packings.无热聚合物堆积中的自发结晶
Int J Mol Sci. 2012 Dec 24;14(1):332-58. doi: 10.3390/ijms14010332.
8
Entropy-Driven Crystallization of Hard Colloidal Mixtures of Polymers and Monomers.聚合物与单体的硬胶体混合物的熵驱动结晶
Polymers (Basel). 2024 Aug 15;16(16):2311. doi: 10.3390/polym16162311.
9
Polymorph Stability and Free Energy of Crystallization of Freely-Jointed Polymers of Hard Spheres.硬球自由连接聚合物的多晶型稳定性与结晶自由能
Polymers (Basel). 2023 Mar 7;15(6):1335. doi: 10.3390/polym15061335.
10
The role of bond tangency and bond gap in hard sphere crystallization of chains.键相切和键间隙在链状硬球结晶中的作用。
Soft Matter. 2015 Mar 7;11(9):1688-700. doi: 10.1039/c4sm02707h.

本文引用的文献

1
Simulation study on the critical adsorption and diffusion of polymer chains on heterogeneous surfaces with random adsorption sites.具有随机吸附位点的异质表面上聚合物链的临界吸附和扩散的模拟研究
Soft Matter. 2021 Jan 28;17(4):1000-1007. doi: 10.1039/d0sm01721c. Epub 2020 Dec 7.
2
Inferring broken detailed balance in the absence of observable currents.推断在没有可观测电流的情况下打破了详细平衡。
Nat Commun. 2019 Aug 6;10(1):3542. doi: 10.1038/s41467-019-11051-w.
3
Surface reaction-diffusion kinetics on lattice at the microscopic scale.
微观尺度晶格上的表面反应扩散动力学。
Phys Rev E. 2019 Apr;99(4-1):042411. doi: 10.1103/PhysRevE.99.042411.
4
Confined Polymers as Self-Avoiding Random Walks on Restricted Lattices.受限聚合物作为受限晶格上的自回避随机游走
Polymers (Basel). 2018 Dec 15;10(12):1394. doi: 10.3390/polym10121394.
5
Controlling Structural Transformation of Polyelectrolyte Films for Spatially Encapsulating Functional Species.控制聚电解质薄膜的结构转变以实现功能物种的空间包封。
Small. 2019 Mar;15(9):e1804867. doi: 10.1002/smll.201804867. Epub 2019 Jan 24.
6
Crystallization in melts of short, semiflexible hard polymer chains: An interplay of entropies and dimensions.短链半刚性硬聚合物熔体中的结晶：熵和维度的相互作用。
Phys Rev E. 2018 Apr;97(4-1):042501. doi: 10.1103/PhysRevE.97.042501.
7
Jamming of Semiflexible Polymers.半柔性聚合物的堵塞
Phys Rev Lett. 2017 Feb 10;118(6):068002. doi: 10.1103/PhysRevLett.118.068002.
8
High-precision estimate of the hydrodynamic radius for self-avoiding walks.自回避行走的流体动力学半径的高精度估计。
Phys Rev E. 2016 Nov;94(5-1):052102. doi: 10.1103/PhysRevE.94.052102. Epub 2016 Nov 1.
9
The role of bond tangency and bond gap in hard sphere crystallization of chains.键相切和键间隙在链状硬球结晶中的作用。
Soft Matter. 2015 Mar 7;11(9):1688-700. doi: 10.1039/c4sm02707h.
10
Random walks with preferential relocations to places visited in the past and their application to biology.带有过去访问过的位置优先再定位的随机游走及其在生物学中的应用。
Phys Rev Lett. 2014 Jun 20;112(24):240601. doi: 10.1103/PhysRevLett.112.240601. Epub 2014 Jun 18.