• 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

聚对苯乙炔低聚物与石墨烯和单壁碳纳米管的堆积相互作用：分子动力学方法。

Stacking Interactions of Poly Para-Phenylene Vinylene Oligomers with Graphene and Single-Walled Carbon Nanotubes: A Molecular Dynamics Approach.

机构信息

Department of Materials Science and Engineering, School of Engineering Sciences, CBAS, University of Ghana, Legon P.O. Box LG 77, Ghana.

Department of Mechanical Engineering, Faculty of Engineering, University of Maragheh, Maragheh P.O. Box 55136-553, Iran.

出版信息

Molecules. 2020 Oct 20;25(20):4812. doi: 10.3390/molecules25204812.

DOI:10.3390/molecules25204812
PMID:33092029
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC7587999/
Abstract

This study is meant to address the understanding of the interactions between poly para-phenylene vinylene (PPV) oligomers, graphene and single-walled carbon nanotubes (SWCNT). To this end, the binding energies of the PPV oligomers with graphene and SWCNTs were investigated. Calculations are performed and the parameters related to van der Waal vdW interactions are discussed to achieve and confirm the crystallization of oligomers of PPV into herringbone (HB) structure arrangement, which is known to be the most stable conformation at 300 K. Finally, the interfacial interactions between crystal PPV, graphene and SWCNT are carried out. According to the results, the intramolecular potential energies of PPV chains are found to increase linearly with each extending PPV monomer unit by approximately 50 kcal/mol. Moreover, the interfacial interaction properties analysis using radial distribution functions (RDFs) for PPV-graphene and PPV-SWCNT show significant disordering of the arrangement of molecules, which is more pronounced for PPV-SWCNT than that in PPV-graphene. The radius of gyration (Rg) profiles show a net decrease of ∼-0.8, for PPV-graphene with different surface coverage, and, a net increase of ∼+0.6, for PPV-SWCNT; meaning that, the binding between PPV-graphene is much stronger than with PPV-SWCNT.

摘要

本研究旨在探讨聚对亚苯基乙炔（PPV）低聚物、石墨烯和单壁碳纳米管（SWCNT）之间相互作用的理解。为此，研究了 PPV 低聚物与石墨烯和 SWCNT 的结合能。进行了计算，并讨论了与范德华（vdW）相互作用相关的参数，以实现并证实 PPV 低聚物结晶为折线（HB）结构排列，这是已知在 300K 时最稳定的构象。最后，对结晶 PPV、石墨烯和 SWCNT 之间的界面相互作用进行了研究。结果表明，PPV 链的分子内势能随每个延伸的 PPV 单体单元线性增加约 50kcal/mol。此外，使用径向分布函数（RDFs）对 PPV-石墨烯和 PPV-SWCNT 的界面相互作用特性分析表明，分子排列的无序性显著增加，PPV-SWCNT 比 PPV-石墨烯更为明显。旋转半径（Rg）曲线显示，不同表面覆盖率的 PPV-石墨烯的净减少约为-0.8，而 PPV-SWCNT 的净增加约为+0.6；这意味着，PPV-石墨烯之间的结合比与 PPV-SWCNT 之间要强得多。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8e18/7587999/9952835092d0/molecules-25-04812-g031.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8e18/7587999/ecb4dd0396f2/molecules-25-04812-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8e18/7587999/1b0b9a97df61/molecules-25-04812-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8e18/7587999/587fb9622392/molecules-25-04812-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8e18/7587999/921ad3ff30b6/molecules-25-04812-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8e18/7587999/e18a3905d8a6/molecules-25-04812-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8e18/7587999/28fc25f2577d/molecules-25-04812-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8e18/7587999/df2951f085c4/molecules-25-04812-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8e18/7587999/50748c83b5f1/molecules-25-04812-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8e18/7587999/47378e41ead2/molecules-25-04812-g009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8e18/7587999/0caa656ce018/molecules-25-04812-g010.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8e18/7587999/f0d528fa74af/molecules-25-04812-g011.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8e18/7587999/fbfa09e3cc9a/molecules-25-04812-g012.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8e18/7587999/883363e4dc67/molecules-25-04812-g013.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8e18/7587999/20499f8f04fe/molecules-25-04812-g014.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8e18/7587999/6c304a9d1695/molecules-25-04812-g015.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8e18/7587999/a3dd35255f88/molecules-25-04812-g016.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8e18/7587999/833cdd82f5f6/molecules-25-04812-g017.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8e18/7587999/5a20f61e45ae/molecules-25-04812-g018.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8e18/7587999/7cb0d99c5d97/molecules-25-04812-g019.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8e18/7587999/1f1ac0570e75/molecules-25-04812-g020.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8e18/7587999/09f7ee88beca/molecules-25-04812-g021.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8e18/7587999/8bd7460f787e/molecules-25-04812-g022.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8e18/7587999/1ca5b6af19ec/molecules-25-04812-g023.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8e18/7587999/71f937670635/molecules-25-04812-g024.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8e18/7587999/9f4dc88431b9/molecules-25-04812-g025.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8e18/7587999/5409138b8f5b/molecules-25-04812-g026.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8e18/7587999/94567d02c1d3/molecules-25-04812-g027.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8e18/7587999/8da886ef508b/molecules-25-04812-g028.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8e18/7587999/8d58424b3d77/molecules-25-04812-g029.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8e18/7587999/ac9619a09d2d/molecules-25-04812-g030.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8e18/7587999/9952835092d0/molecules-25-04812-g031.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8e18/7587999/ecb4dd0396f2/molecules-25-04812-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8e18/7587999/1b0b9a97df61/molecules-25-04812-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8e18/7587999/587fb9622392/molecules-25-04812-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8e18/7587999/921ad3ff30b6/molecules-25-04812-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8e18/7587999/e18a3905d8a6/molecules-25-04812-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8e18/7587999/28fc25f2577d/molecules-25-04812-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8e18/7587999/df2951f085c4/molecules-25-04812-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8e18/7587999/50748c83b5f1/molecules-25-04812-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8e18/7587999/47378e41ead2/molecules-25-04812-g009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8e18/7587999/0caa656ce018/molecules-25-04812-g010.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8e18/7587999/f0d528fa74af/molecules-25-04812-g011.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8e18/7587999/fbfa09e3cc9a/molecules-25-04812-g012.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8e18/7587999/883363e4dc67/molecules-25-04812-g013.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8e18/7587999/20499f8f04fe/molecules-25-04812-g014.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8e18/7587999/6c304a9d1695/molecules-25-04812-g015.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8e18/7587999/a3dd35255f88/molecules-25-04812-g016.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8e18/7587999/833cdd82f5f6/molecules-25-04812-g017.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8e18/7587999/5a20f61e45ae/molecules-25-04812-g018.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8e18/7587999/7cb0d99c5d97/molecules-25-04812-g019.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8e18/7587999/1f1ac0570e75/molecules-25-04812-g020.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8e18/7587999/09f7ee88beca/molecules-25-04812-g021.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8e18/7587999/8bd7460f787e/molecules-25-04812-g022.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8e18/7587999/1ca5b6af19ec/molecules-25-04812-g023.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8e18/7587999/71f937670635/molecules-25-04812-g024.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8e18/7587999/9f4dc88431b9/molecules-25-04812-g025.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8e18/7587999/5409138b8f5b/molecules-25-04812-g026.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8e18/7587999/94567d02c1d3/molecules-25-04812-g027.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8e18/7587999/8da886ef508b/molecules-25-04812-g028.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8e18/7587999/8d58424b3d77/molecules-25-04812-g029.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8e18/7587999/ac9619a09d2d/molecules-25-04812-g030.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8e18/7587999/9952835092d0/molecules-25-04812-g031.jpg

相似文献

1
Stacking Interactions of Poly Para-Phenylene Vinylene Oligomers with Graphene and Single-Walled Carbon Nanotubes: A Molecular Dynamics Approach.聚对苯乙炔低聚物与石墨烯和单壁碳纳米管的堆积相互作用：分子动力学方法。
Molecules. 2020 Oct 20;25(20):4812. doi: 10.3390/molecules25204812.
2
Helical encapsulation of graphene nanoribbon into carbon nanotube.石墨烯纳米带螺旋包裹碳纳米管。
ACS Nano. 2011 Mar 22;5(3):2126-33. doi: 10.1021/nn103317u. Epub 2011 Feb 10.
3
Enhanced mechanical properties of nanocomposites at low graphene content.在低石墨烯含量下提高纳米复合材料的机械性能。
ACS Nano. 2009 Dec 22;3(12):3884-90. doi: 10.1021/nn9010472.
4
Unwinding DNA strands by single-walled carbon nanotubes: Molecular docking and MD simulation approach.通过单壁碳纳米管解开 DNA 链：分子对接和 MD 模拟方法。
J Mol Graph Model. 2024 Dec;133:108882. doi: 10.1016/j.jmgm.2024.108882. Epub 2024 Oct 11.
5
Spontaneous encapsulation behavior of ionic liquid into carbon nanotube.离子液体自发进入碳纳米管的包埋行为。
Nanoscale. 2012 Nov 21;4(22):7063-9. doi: 10.1039/c2nr31432k.
6
Simple benzene derivatives adsorption on defective single-walled carbon nanotubes: a first-principles van der Waals density functional study.简单苯衍生物在缺陷型单壁碳纳米管上的吸附：第一性原理范德华密度泛函研究。
J Mol Model. 2013 Mar;19(3):1059-67. doi: 10.1007/s00894-012-1652-4. Epub 2012 Nov 1.
7
Registry-induced electronic superstructure in double-walled carbon nanotubes, associated with the interaction between two graphene-like monolayers.由注册诱导的双壁碳纳米管中的电子超结构，与两个类石墨烯单分子层之间的相互作用相关。
ACS Nano. 2008 Oct 28;2(10):2113-20. doi: 10.1021/nn800483k.
8
Single-walled carbon nanotube based coating modified with reduced graphene oxide for the design of amperometric biosensors.基于还原氧化石墨烯的单壁碳纳米管涂层用于安培生物传感器的设计。
Mater Sci Eng C Mater Biol Appl. 2019 May;98:515-523. doi: 10.1016/j.msec.2019.01.005. Epub 2019 Jan 3.
9
Triggering of apoptosis in osteosarcoma cells by graphene/single-walled carbon nanotube hybrids via the ROS-mediated mitochondrial pathway.石墨烯/单壁碳纳米管杂化物通过活性氧介导的线粒体途径触发骨肉瘤细胞凋亡
J Biomed Mater Res A. 2017 Feb;105(2):443-453. doi: 10.1002/jbm.a.35918. Epub 2016 Oct 21.
10
Interaction of single-stranded DNA with curved carbon nanotube is much stronger than with flat graphite.单链 DNA 与弯曲碳纳米管的相互作用比与平坦石墨的相互作用要强得多。
J Am Chem Soc. 2014 Sep 17;136(37):12947-57. doi: 10.1021/ja5055498. Epub 2014 Sep 8.

本文引用的文献

1
Effect of Carbon Nanotube Addition on the Interfacial Adhesion between Graphene and Epoxy: A Molecular Dynamics Simulation.添加碳纳米管对石墨烯与环氧树脂界面粘附力的影响：分子动力学模拟
Polymers (Basel). 2019 Jan 11;11(1):121. doi: 10.3390/polym11010121.
2
Size-dependent properties of functional PPV-based conjugated polymer nanoparticles for bioimaging.功能化 PPV 聚合物纳米粒子的尺寸依赖性生物成像性质。
Colloids Surf B Biointerfaces. 2018 Sep 1;169:494-501. doi: 10.1016/j.colsurfb.2018.05.055. Epub 2018 May 24.
3
Stimulated Emission Properties of Sterically Modified Distyrylbenzene-Based H-Aggregate Single Crystals.
空间修饰的基于二苯乙烯基苯的H-聚集体单晶的受激发射特性
J Phys Chem Lett. 2013 May 16;4(10):1597-602. doi: 10.1021/jz400659b. Epub 2013 Apr 25.
4
Absorption and fluorescence spectra of poly(p-phenylenevinylene) (PPV) oligomers: an ab initio simulation.聚对苯撑乙烯（PPV）低聚物的吸收光谱和荧光光谱：从头算模拟
J Phys Chem A. 2015 Mar 5;119(9):1787-95. doi: 10.1021/jp508512s. Epub 2014 Dec 2.
5
All-atom empirical potential for molecular modeling and dynamics studies of proteins.蛋白质分子建模和动力学研究的全原子经验势。
J Phys Chem B. 1998 Apr 30;102(18):3586-616. doi: 10.1021/jp973084f.
6
The solid-state organization of 'self-doped' PPV oligomers.“自掺杂”PPV 低聚物的固态组织。
Phys Chem Chem Phys. 2011 Nov 7;13(41):18516-22. doi: 10.1039/c1cp21786k. Epub 2011 Sep 26.
7
AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility.AutoDock4 和 AutoDockTools4：具有选择性受体柔性的自动化对接。
J Comput Chem. 2009 Dec;30(16):2785-91. doi: 10.1002/jcc.21256.
8
Algorithm to evaluate rate constants for polyatomic chemical reactions. II. Applications.多原子化学反应速率常数评估算法。II. 应用
J Comput Chem. 2007 Oct;28(13):2111-21. doi: 10.1002/jcc.20729.
9
Graphene-based composite materials.基于石墨烯的复合材料。
Nature. 2006 Jul 20;442(7100):282-6. doi: 10.1038/nature04969.
10
Interactions between polymers and carbon nanotubes: a molecular dynamics study.聚合物与碳纳米管之间的相互作用：一项分子动力学研究。
J Phys Chem B. 2005 May 26;109(20):10009-14. doi: 10.1021/jp0442403.