• 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

聚丙烯酰胺在纤维素纳米晶上吸附的分子动力学模拟

Molecular Dynamics Simulation of Polyacrylamide Adsorption on Cellulose Nanocrystals.

作者信息

Gurina Darya, Surov Oleg, Voronova Marina, Zakharov Anatoly

机构信息

G.A. Krestov Institute of Solution Chemistry of the Russian Academy of Sciences, 1 Akademicheskaya St., Ivanovo 153045, Russia.

出版信息

Nanomaterials (Basel). 2020 Jun 28;10(7):1256. doi: 10.3390/nano10071256.

DOI:10.3390/nano10071256
PMID:32605224
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC7408107/
Abstract

Classical molecular dynamics simulations of polyacrylamide (PAM) adsorption on cellulose nanocrystals (CNC) in a vacuum and a water environment are carried out to interpret the mechanism of the polymer interactions with CNC. The structural behavior of PAM is studied in terms of the radius of gyration, atom-atom radial distribution functions, and number of hydrogen bonds. The structural and dynamical characteristics of the polymer adsorption are investigated. It is established that in water the polymer macromolecules are mainly adsorbed in the form of a coil onto the CNC facets. It is found out that water and PAM sorption on CNC is a competitive process, and water weakens the interaction between the polymer and CNC.

摘要

开展了聚丙烯酰胺（PAM）在真空和水环境中吸附于纤维素纳米晶体（CNC）的经典分子动力学模拟，以阐释聚合物与CNC相互作用的机制。从回转半径、原子-原子径向分布函数和氢键数量方面研究了PAM的结构行为。对聚合物吸附的结构和动力学特征进行了研究。结果表明，在水中聚合物大分子主要以线团形式吸附在CNC晶面上。研究发现，水和PAM在CNC上的吸附是一个竞争过程，水会削弱聚合物与CNC之间的相互作用。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f66e/7408107/fe9ce01ee1e8/nanomaterials-10-01256-g010.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f66e/7408107/1d27c3f6e9a6/nanomaterials-10-01256-g001a.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f66e/7408107/3bceb89def4f/nanomaterials-10-01256-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f66e/7408107/5852dbac98bc/nanomaterials-10-01256-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f66e/7408107/d50cdce7b241/nanomaterials-10-01256-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f66e/7408107/1710fa58676f/nanomaterials-10-01256-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f66e/7408107/e0da588126b5/nanomaterials-10-01256-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f66e/7408107/5e81f49ee378/nanomaterials-10-01256-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f66e/7408107/3f539b00580e/nanomaterials-10-01256-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f66e/7408107/db78245c47c7/nanomaterials-10-01256-g009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f66e/7408107/fe9ce01ee1e8/nanomaterials-10-01256-g010.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f66e/7408107/1d27c3f6e9a6/nanomaterials-10-01256-g001a.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f66e/7408107/3bceb89def4f/nanomaterials-10-01256-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f66e/7408107/5852dbac98bc/nanomaterials-10-01256-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f66e/7408107/d50cdce7b241/nanomaterials-10-01256-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f66e/7408107/1710fa58676f/nanomaterials-10-01256-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f66e/7408107/e0da588126b5/nanomaterials-10-01256-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f66e/7408107/5e81f49ee378/nanomaterials-10-01256-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f66e/7408107/3f539b00580e/nanomaterials-10-01256-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f66e/7408107/db78245c47c7/nanomaterials-10-01256-g009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f66e/7408107/fe9ce01ee1e8/nanomaterials-10-01256-g010.jpg

相似文献

1
Molecular Dynamics Simulation of Polyacrylamide Adsorption on Cellulose Nanocrystals.聚丙烯酰胺在纤维素纳米晶上吸附的分子动力学模拟
Nanomaterials (Basel). 2020 Jun 28;10(7):1256. doi: 10.3390/nano10071256.
2
Water Effects on Molecular Adsorption of Poly(N-vinyl-2-pyrrolidone) on Cellulose Nanocrystals Surfaces: Molecular Dynamics Simulations.水对聚（N-乙烯基-2-吡咯烷酮）在纤维素纳米晶体表面分子吸附的影响：分子动力学模拟
Materials (Basel). 2019 Jul 4;12(13):2155. doi: 10.3390/ma12132155.
3
Properties of polyacrylamide composites reinforced by cellulose nanocrystals.纤维素纳米晶体增强的聚丙烯酰胺复合材料的性能
Heliyon. 2020 Nov 18;6(11):e05529. doi: 10.1016/j.heliyon.2020.e05529. eCollection 2020 Nov.
4
Effect of Surface Modification on Water Adsorption and Interfacial Mechanics of Cellulose Nanocrystals.表面改性对纤维素纳米晶体水吸附和界面力学性能的影响。
ACS Appl Mater Interfaces. 2018 Mar 7;10(9):8349-8358. doi: 10.1021/acsami.7b18803. Epub 2018 Feb 20.
5
Structure and sorption properties of CNC reinforced PVA films.纤维素纳米晶增强 PVA 薄膜的结构与吸附性能。
Int J Biol Macromol. 2017 Aug;101:783-790. doi: 10.1016/j.ijbiomac.2017.03.168. Epub 2017 Mar 30.
6
Fabrication of mechanically tough and self-recoverable nanocomposite hydrogels from polyacrylamide grafted cellulose nanocrystal and poly(acrylic acid).由接枝纤维素纳米晶体的聚丙烯酰胺和聚丙烯酸制备机械强韧和自恢复纳米复合水凝胶。
Carbohydr Polym. 2018 Oct 15;198:1-8. doi: 10.1016/j.carbpol.2018.06.047. Epub 2018 Jun 13.
7
Electric Interfacial Layer of Modified Cellulose Nanocrystals in Aqueous Electrolyte Solution: Predictions by the Molecular Theory of Solvation.水性电解质溶液中改性纤维素纳米晶体的电界面层：溶剂化分子理论的预测
Langmuir. 2015 Jun 30;31(25):7106-16. doi: 10.1021/acs.langmuir.5b00680. Epub 2015 Jun 18.
8
Adsorption of Xyloglucan onto Cellulose Surfaces of Different Morphologies: An Entropy-Driven Process.木葡聚糖在不同形态纤维素表面的吸附：一个熵驱动的过程。
Biomacromolecules. 2016 Sep 12;17(9):2801-11. doi: 10.1021/acs.biomac.6b00561. Epub 2016 Aug 17.
9
Tailoring Rheological Properties of Thermoresponsive Hydrogels through Block Copolymer Adsorption to Cellulose Nanocrystals.通过嵌段共聚物吸附到纤维素纳米晶体上来调整温敏水凝胶的流变性能。
Biomacromolecules. 2019 Jul 8;20(7):2545-2556. doi: 10.1021/acs.biomac.9b00327. Epub 2019 Jun 19.
10
Cellulose Nanocrystal-Polyelectrolyte Hybrids for Bentonite Water-Based Drilling Fluids.用于膨润土水基钻井液的纤维素纳米晶体-聚电解质杂化物
ACS Appl Bio Mater. 2020 May 18;3(5):3015-3027. doi: 10.1021/acsabm.0c00071. Epub 2020 Apr 22.

引用本文的文献

1
Atomic Force Microscopy and Molecular Dynamic Simulation of Adsorption of Polyacrylamide with Different Chemistries onto Calcium Carbonate.不同化学组成的聚丙烯酰胺在碳酸钙上吸附的原子力显微镜和分子动力学模拟
Polymers (Basel). 2024 Feb 10;16(4):494. doi: 10.3390/polym16040494.
2
Molecular Dynamics Simulation of Polyacrylamide Adsorption on Calcite.聚丙烯酰胺在方解石上吸附的分子动力学模拟
Molecules. 2023 Aug 31;28(17):6367. doi: 10.3390/molecules28176367.
3
Experimental and Simulation Studies on Hematite Interaction with Na-Metasilicate Pentahydrate.

本文引用的文献

1
New Patchy Particle Model with Anisotropic Patches for Molecular Dynamics Simulations: Application to a Coarse-Grained Model of Cellulose Nanocrystal.具有各向异性斑片的新型斑片粒子模型在分子动力学模拟中的应用：以纤维素纳米晶的粗粒化模型为例。
J Chem Theory Comput. 2020 Jun 9;16(6):3699-3711. doi: 10.1021/acs.jctc.0c00259. Epub 2020 May 28.
2
Insight into Cellulose Dissolution with the Tetrabutylphosphonium Chloride-Water Mixture using Molecular Dynamics Simulations.使用分子动力学模拟深入了解四丁基氯化鏻-水混合物对纤维素的溶解作用
Polymers (Basel). 2020 Mar 9;12(3):627. doi: 10.3390/polym12030627.
3
Steered Pull Simulation to Determine Nanomechanical Properties of Cellulose Nanofiber.
赤铁矿与五水偏硅酸钠相互作用的实验与模拟研究。
Molecules. 2023 Apr 21;28(8):3629. doi: 10.3390/molecules28083629.
4
Properties of Poly(3-hydroxybutyrate--3-hydroxyvalerate)/Polycaprolactone Polymer Mixtures Reinforced by Cellulose Nanocrystals: Experimental and Simulation Studies.纤维素纳米晶体增强的聚（3-羟基丁酸酯-3-羟基戊酸酯）/聚己内酯聚合物混合物的性能：实验与模拟研究
Polymers (Basel). 2022 Jan 16;14(2):340. doi: 10.3390/polym14020340.
5
Properties of polyacrylamide composites reinforced by cellulose nanocrystals.纤维素纳米晶体增强的聚丙烯酰胺复合材料的性能
Heliyon. 2020 Nov 18;6(11):e05529. doi: 10.1016/j.heliyon.2020.e05529. eCollection 2020 Nov.
通过导向拉伸模拟确定纤维素纳米纤维的纳米力学性能
Materials (Basel). 2020 Feb 5;13(3):710. doi: 10.3390/ma13030710.
4
Evaluation of nanocellulose interaction with water pollutants using nanocellulose colloidal probes and molecular dynamic simulations.利用纳米纤维素胶体探针和分子动力学模拟评价纳米纤维素与水污染物的相互作用。
Carbohydr Polym. 2020 Feb 1;229:115510. doi: 10.1016/j.carbpol.2019.115510. Epub 2019 Oct 22.
5
Systematic Hydrogen-Bond Manipulations To Establish Polysaccharide Structure-Property Correlations.系统氢键操控以建立多糖结构-性能相关性。
Angew Chem Int Ed Engl. 2019 Sep 9;58(37):13127-13132. doi: 10.1002/anie.201906577. Epub 2019 Aug 19.
6
Water Effects on Molecular Adsorption of Poly(N-vinyl-2-pyrrolidone) on Cellulose Nanocrystals Surfaces: Molecular Dynamics Simulations.水对聚（N-乙烯基-2-吡咯烷酮）在纤维素纳米晶体表面分子吸附的影响：分子动力学模拟
Materials (Basel). 2019 Jul 4;12(13):2155. doi: 10.3390/ma12132155.
7
Preparation and Characterization of Polyvinylpyrrolidone/Cellulose Nanocrystals Composites.聚乙烯吡咯烷酮/纤维素纳米晶体复合材料的制备与表征
Nanomaterials (Basel). 2018 Dec 5;8(12):1011. doi: 10.3390/nano8121011.
8
Role of hydrogen bonding in hysteresis observed in sorption-induced swelling of soft nanoporous polymers.氢键在软纳滤孔聚合物吸附诱导溶胀滞后中的作用。
Nat Commun. 2018 Aug 29;9(1):3507. doi: 10.1038/s41467-018-05897-9.
9
Multiscale Molecular Simulations of Polymer-Matrix Nanocomposites: or What Molecular Simulations Have Taught us About the Fascinating Nanoworld.聚合物基纳米复合材料的多尺度分子模拟：或分子模拟让我们了解的迷人纳米世界
Arch Comput Methods Eng. 2018;25(3):591-645. doi: 10.1007/s11831-016-9207-y. Epub 2017 Feb 22.
10
The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin.用于蛋白质的OPLS（液体模拟优化势）势函数、环肽和克拉宾晶体的能量最小化。
J Am Chem Soc. 1988 Mar 1;110(6):1657-66. doi: 10.1021/ja00214a001.