界面氢键动力学缓和边界滑移

IF 2.3 4区 工程技术 Q2 INSTRUMENTS & INSTRUMENTATION
JinChuan Li, KeLi Zhang, JingCun Fan, HengAn Wu, FengChao Wang
{"title":"界面氢键动力学缓和边界滑移","authors":"JinChuan Li,&nbsp;KeLi Zhang,&nbsp;JingCun Fan,&nbsp;HengAn Wu,&nbsp;FengChao Wang","doi":"10.1007/s10404-023-02695-8","DOIUrl":null,"url":null,"abstract":"<div><p>Understanding the slip behaviors on the graphene surfaces is crucial in the field of nanofluidics and nanofluids. The reported values of the slip length in the literature from both experimental measurements and simulations are quite scattered. The presence of low concentrations of functional groups may have a greater impact on the flow behavior than expected. Using non-equilibrium molecular dynamics simulations, we specifically investigated the influence of hydroxyl-functionalized graphene surfaces on the boundary slip, particularly the effects related to hydrogen bond dynamics. We observed that hydroxyl groups significantly hindered the sliding motion of neighboring water molecules. Hydrogen bonds can be found between hydroxyl groups and water molecules. During the flow process, these hydrogen bonds continuously form and break, resulting in the energy dissipation. We analyzed the energy balance under different driving forces and proposed a theoretical model to describe the slip length which also considers the influence of hydrogen bond dynamics. The effects of the driving force and the surface functional group concentration were also studied.</p></div>","PeriodicalId":706,"journal":{"name":"Microfluidics and Nanofluidics","volume":null,"pages":null},"PeriodicalIF":2.3000,"publicationDate":"2023-11-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Boundary slip moderated by interfacial hydrogen bond dynamics\",\"authors\":\"JinChuan Li,&nbsp;KeLi Zhang,&nbsp;JingCun Fan,&nbsp;HengAn Wu,&nbsp;FengChao Wang\",\"doi\":\"10.1007/s10404-023-02695-8\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>Understanding the slip behaviors on the graphene surfaces is crucial in the field of nanofluidics and nanofluids. The reported values of the slip length in the literature from both experimental measurements and simulations are quite scattered. The presence of low concentrations of functional groups may have a greater impact on the flow behavior than expected. Using non-equilibrium molecular dynamics simulations, we specifically investigated the influence of hydroxyl-functionalized graphene surfaces on the boundary slip, particularly the effects related to hydrogen bond dynamics. We observed that hydroxyl groups significantly hindered the sliding motion of neighboring water molecules. Hydrogen bonds can be found between hydroxyl groups and water molecules. During the flow process, these hydrogen bonds continuously form and break, resulting in the energy dissipation. We analyzed the energy balance under different driving forces and proposed a theoretical model to describe the slip length which also considers the influence of hydrogen bond dynamics. The effects of the driving force and the surface functional group concentration were also studied.</p></div>\",\"PeriodicalId\":706,\"journal\":{\"name\":\"Microfluidics and Nanofluidics\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.3000,\"publicationDate\":\"2023-11-02\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Microfluidics and Nanofluidics\",\"FirstCategoryId\":\"5\",\"ListUrlMain\":\"https://link.springer.com/article/10.1007/s10404-023-02695-8\",\"RegionNum\":4,\"RegionCategory\":\"工程技术\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"INSTRUMENTS & INSTRUMENTATION\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Microfluidics and Nanofluidics","FirstCategoryId":"5","ListUrlMain":"https://link.springer.com/article/10.1007/s10404-023-02695-8","RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"INSTRUMENTS & INSTRUMENTATION","Score":null,"Total":0}
引用次数: 0

摘要

了解石墨烯表面的滑移行为在纳米流体和纳米流体领域至关重要。从实验测量和模拟的文献中报道的滑移长度值是相当分散的。低浓度官能团的存在可能对流动行为产生比预期更大的影响。利用非平衡分子动力学模拟,我们专门研究了羟基功能化石墨烯表面对边界滑移的影响,特别是与氢键动力学相关的影响。我们观察到羟基显著地阻碍了邻近水分子的滑动运动。氢键可以在羟基和水分子之间找到。在流动过程中,这些氢键不断形成和断裂,导致能量耗散。分析了不同驱动力下的能量平衡,提出了考虑氢键动力学影响的滑移长度的理论模型。研究了驱动力和表面官能团浓度的影响。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Boundary slip moderated by interfacial hydrogen bond dynamics

Boundary slip moderated by interfacial hydrogen bond dynamics

Understanding the slip behaviors on the graphene surfaces is crucial in the field of nanofluidics and nanofluids. The reported values of the slip length in the literature from both experimental measurements and simulations are quite scattered. The presence of low concentrations of functional groups may have a greater impact on the flow behavior than expected. Using non-equilibrium molecular dynamics simulations, we specifically investigated the influence of hydroxyl-functionalized graphene surfaces on the boundary slip, particularly the effects related to hydrogen bond dynamics. We observed that hydroxyl groups significantly hindered the sliding motion of neighboring water molecules. Hydrogen bonds can be found between hydroxyl groups and water molecules. During the flow process, these hydrogen bonds continuously form and break, resulting in the energy dissipation. We analyzed the energy balance under different driving forces and proposed a theoretical model to describe the slip length which also considers the influence of hydrogen bond dynamics. The effects of the driving force and the surface functional group concentration were also studied.

求助全文
通过发布文献求助,成功后即可免费获取论文全文。 去求助
来源期刊
Microfluidics and Nanofluidics
Microfluidics and Nanofluidics 工程技术-纳米科技
CiteScore
4.80
自引率
3.60%
发文量
97
审稿时长
2 months
期刊介绍: Microfluidics and Nanofluidics is an international peer-reviewed journal that aims to publish papers in all aspects of microfluidics, nanofluidics and lab-on-a-chip science and technology. The objectives of the journal are to (1) provide an overview of the current state of the research and development in microfluidics, nanofluidics and lab-on-a-chip devices, (2) improve the fundamental understanding of microfluidic and nanofluidic phenomena, and (3) discuss applications of microfluidics, nanofluidics and lab-on-a-chip devices. Topics covered in this journal include: 1.000 Fundamental principles of micro- and nanoscale phenomena like, flow, mass transport and reactions 3.000 Theoretical models and numerical simulation with experimental and/or analytical proof 4.000 Novel measurement & characterization technologies 5.000 Devices (actuators and sensors) 6.000 New unit-operations for dedicated microfluidic platforms 7.000 Lab-on-a-Chip applications 8.000 Microfabrication technologies and materials Please note, Microfluidics and Nanofluidics does not publish manuscripts studying pure microscale heat transfer since there are many journals that cover this field of research (Journal of Heat Transfer, Journal of Heat and Mass Transfer, Journal of Heat and Fluid Flow, etc.).
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信