• 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

溶液中纳米颗粒的zeta电位建模：水的柔韧性很重要。

Modeling Zeta Potential for Nanoparticles in Solution: Water Flexibility Matters.

作者信息

Siani Paulo, Frigerio Giulia, Donadoni Edoardo, Di Valentin Cristiana

机构信息

Dipartimento di Scienza dei Materiali, Università di Milano Bicocca, via R. Cozzi 55, 20125 Milano, Italy.

BioNanoMedicine Center NANOMIB, University of Milano-Bicocca, 20126 Milano, Italy.

出版信息

J Phys Chem C Nanomater Interfaces. 2023 May 9;127(19):9236-9247. doi: 10.1021/acs.jpcc.2c08988. eCollection 2023 May 18.

DOI:10.1021/acs.jpcc.2c08988
PMID:37223652
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC10201526/
Abstract

Nonequilibrium molecular dynamics simulations were performed to study the electrokinetic properties of five mainstream TIPP water models (namely, TIP3P-FB, TIP3Pm, TIP4P-FB, TIP4P-Ew, and TIP4P/2005) in NaCl aqueous solutions in the presence of a negatively charged TiO surface. The impact of solvent flexibility and system geometry on the electro-osmotic (EO) mobility and flow direction was systematically assessed and compared. We found that lack of water flexibility decelerates the forward EO flow of aqueous solutions at moderate (0.15 M) or high (0.30 M) NaCl concentrations, in some special cases to such an extent that EO flow reversal occurs. Zeta potential (ZP) values were then determined from the bulk EO mobilities using the Helmholtz-Smoluchowski formula. The straight comparison against available experimental data strongly suggests that water flexibility improves the ZP determination of NaCl solutions adjacent to a realistic TiO surface under neutral pH conditions.

摘要

进行了非平衡分子动力学模拟，以研究在带负电的TiO表面存在的情况下，五种主流TIPP水模型（即TIP3P-FB、TIP3Pm、TIP4P-FB、TIP4P-Ew和TIP4P/2005）在NaCl水溶液中的电动性质。系统地评估和比较了溶剂灵活性和系统几何形状对电渗（EO）迁移率和流动方向的影响。我们发现，在中等（0.15 M）或高（0.30 M）NaCl浓度下，缺乏水的灵活性会减缓水溶液的正向EO流动，在某些特殊情况下，EO流动会发生逆转。然后使用亥姆霍兹-斯莫卢霍夫斯基公式从整体EO迁移率确定zeta电位（ZP）值。与现有实验数据的直接比较强烈表明，在中性pH条件下，水的灵活性改善了与实际TiO表面相邻的NaCl溶液的ZP测定。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c1cd/10201526/16768adb40a3/jp2c08988_0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c1cd/10201526/c788da021bc6/jp2c08988_0005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c1cd/10201526/7cd3007cdc07/jp2c08988_0006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c1cd/10201526/3e3f3082b103/jp2c08988_0007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c1cd/10201526/9dc901f82d1c/jp2c08988_0008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c1cd/10201526/76ff7bf97930/jp2c08988_0002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c1cd/10201526/4bb1ebd237eb/jp2c08988_0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c1cd/10201526/16768adb40a3/jp2c08988_0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c1cd/10201526/c788da021bc6/jp2c08988_0005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c1cd/10201526/7cd3007cdc07/jp2c08988_0006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c1cd/10201526/3e3f3082b103/jp2c08988_0007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c1cd/10201526/9dc901f82d1c/jp2c08988_0008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c1cd/10201526/76ff7bf97930/jp2c08988_0002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c1cd/10201526/4bb1ebd237eb/jp2c08988_0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c1cd/10201526/16768adb40a3/jp2c08988_0004.jpg

相似文献

1
Modeling Zeta Potential for Nanoparticles in Solution: Water Flexibility Matters.溶液中纳米颗粒的zeta电位建模：水的柔韧性很重要。
J Phys Chem C Nanomater Interfaces. 2023 May 9;127(19):9236-9247. doi: 10.1021/acs.jpcc.2c08988. eCollection 2023 May 18.
2
Molecular Origins of the Zeta Potential.Zeta 电位的分子起源。
Langmuir. 2016 Oct 11;32(40):10189-10198. doi: 10.1021/acs.langmuir.6b02493. Epub 2016 Sep 29.
3
Systematic Parametrization of Divalent Metal Ions for the OPC3, OPC, TIP3P-FB, and TIP4P-FB Water Models.二价金属离子在 OPC3、OPC、TIP3P-FB 和 TIP4P-FB 水模型中的系统参数化。
J Chem Theory Comput. 2020 Jul 14;16(7):4429-4442. doi: 10.1021/acs.jctc.0c00194. Epub 2020 Jun 29.
4
Optimized Magnesium Force Field Parameters for Biomolecular Simulations with Accurate Solvation, Ion-Binding, and Water-Exchange Properties in SPC/E, TIP3P-fb, TIP4P/2005, TIP4P-Ew, and TIP4P-D.用于生物分子模拟的优化镁力场参数，具有 SPC/E、TIP3P-fb、TIP4P/2005、TIP4P-Ew 和 TIP4P-D 中准确的溶剂化、离子结合和水交换性质。
J Chem Theory Comput. 2022 Jan 11;18(1):526-537. doi: 10.1021/acs.jctc.1c00791. Epub 2021 Dec 9.
5
Influence of surface conductivity on the apparent zeta potential of amorphous silica nanoparticles.表面电导率对无定形二氧化硅纳米颗粒表观zeta电位的影响。
J Colloid Interface Sci. 2013 Nov 15;410:81-93. doi: 10.1016/j.jcis.2013.08.012. Epub 2013 Aug 16.
6
Modeling thermodiffusion in aqueous sodium chloride solutions-Which water model is best?水合氯化钠溶液中热扩散的建模——哪种水模型最佳？
J Chem Phys. 2022 Apr 28;156(16):164503. doi: 10.1063/5.0088325.
7
Force Field Benchmark of Amino Acids: I. Hydration and Diffusion in Different Water Models.氨基酸力场基准测试：I. 不同水模型中的水合和扩散。
J Chem Inf Model. 2018 May 29;58(5):1037-1052. doi: 10.1021/acs.jcim.8b00026. Epub 2018 Apr 18.
8
Simulations of lipid bilayers using the CHARMM36 force field with the TIP3P-FB and TIP4P-FB water models.使用CHARMM36力场以及TIP3P-FB和TIP4P-FB水模型对脂质双层进行模拟。
PeerJ. 2018 Aug 14;6:e5472. doi: 10.7717/peerj.5472. eCollection 2018.
9
On the transferability of ion parameters to the TIP4P/2005 water model using molecular dynamics simulations.使用分子动力学模拟研究离子参数向 TIP4P/2005 水模型的可转移性。
J Chem Phys. 2020 Jan 14;152(2):024501. doi: 10.1063/1.5124448.
10
Molecular dynamics simulation of electrokinetic flow of an aqueous electrolyte solution in nanochannels.纳米通道中水性电解质溶液电动流动的分子动力学模拟
J Chem Phys. 2014 Jun 7;140(21):214701. doi: 10.1063/1.4879547.

引用本文的文献

1
Pathways of Photocatalytic Oxidation of Formic Acid on Dry and Hydrated Anatase TiO Surfaces.甲酸在干燥和水合锐钛矿型TiO表面的光催化氧化途径。
ACS Catal. 2025 Jun 18;15(13):11487-11501. doi: 10.1021/acscatal.5c01848. eCollection 2025 Jul 4.
2
Optimizing Polyethylene Glycol Coating for Stealth Nanodiamonds.优化用于隐形纳米金刚石的聚乙二醇涂层。
ACS Appl Mater Interfaces. 2025 Apr 2;17(13):19304-19316. doi: 10.1021/acsami.4c21303. Epub 2025 Mar 24.
3
Structure and Zeta Potential of Gold Nanoparticles with Coronas of Varying Size and Composition.

本文引用的文献

1
Surface Potential and Interfacial Water Order at the Amorphous TiO Nanoparticle/Aqueous Interface.非晶态TiO纳米颗粒/水界面的表面电位与界面水有序性
J Phys Chem C Nanomater Interfaces. 2020 May 21;124(20):10961-10974. doi: 10.1021/acs.jpcc.0c01158. Epub 2020 Apr 22.
2
Reversal of Electroosmotic Flow in Charged Nanopores with Multivalent Electrolyte.用多价电解质反转带电纳米孔中的电渗流
Langmuir. 2022 Mar 29;38(12):3817-3823. doi: 10.1021/acs.langmuir.1c03475. Epub 2022 Mar 16.
3
First principles characterisation of bio-nano interface.
具有不同尺寸和组成冠状物的金纳米颗粒的结构与zeta电位
J Phys Chem C Nanomater Interfaces. 2025 Feb 18;129(8):4204-4214. doi: 10.1021/acs.jpcc.4c07595. eCollection 2025 Feb 27.
生物纳米界面的第一性原理表征。
Phys Chem Chem Phys. 2021 Jun 23;23(24):13473-13482. doi: 10.1039/d1cp01116b.
4
Role of Ions on the Surface-Bound Water Structure at the Silica/Water Interface: Identifying the Spectral Signature of Stability.离子在二氧化硅/水界面处表面结合水结构上的作用：确定稳定性的光谱特征。
J Phys Chem Lett. 2021 Mar 25;12(11):2854-2864. doi: 10.1021/acs.jpclett.0c03565. Epub 2021 Mar 15.
5
Parameterization of Monovalent Ions for the OPC3, OPC, TIP3P-FB, and TIP4P-FB Water Models.单价离子在 OPC3、OPC、TIP3P-FB 和 TIP4P-FB 水模型中的参数化。
J Chem Inf Model. 2021 Feb 22;61(2):869-880. doi: 10.1021/acs.jcim.0c01390. Epub 2021 Feb 4.
6
Interfacial water and ion distribution determine ζ potential and binding affinity of nanoparticles to biomolecules.界面水和离子分布决定了纳米颗粒与生物分子的ζ电位和结合亲和力。
Nanoscale. 2020 Sep 21;12(35):18106-18123. doi: 10.1039/d0nr03792c. Epub 2020 Aug 27.
7
A force field of Li, Na, K, Mg, Ca, Cl, and SO in aqueous solution based on the TIP4P/2005 water model and scaled charges for the ions.基于 TIP4P/2005 水模型和离子缩放电荷的水溶液中 Li、Na、K、Mg、Ca、Cl 和 SO 的力场。
J Chem Phys. 2019 Oct 7;151(13):134504. doi: 10.1063/1.5121392.
8
Viscous interfacial layer formation causes electroosmotic mobility reversal in monovalent electrolytes.粘性界面层的形成导致单价电解质的电动迁移率反转。
Phys Chem Chem Phys. 2018 Sep 12;20(35):22517-22524. doi: 10.1039/c8cp03655a.
9
Analytical Interfacial Layer Model for the Capacitance and Electrokinetics of Charged Aqueous Interfaces.用于带电水界面电容和电动动力学的分析界面层模型。
Langmuir. 2018 Aug 7;34(31):9097-9113. doi: 10.1021/acs.langmuir.7b04171. Epub 2018 Mar 29.
10
Estimation of Nanodiamond Surface Charge Density from Zeta Potential and Molecular Dynamics Simulations.从 Zeta 电位和分子动力学模拟估算纳米金刚石表面电荷密度。
J Phys Chem B. 2017 Apr 20;121(15):3394-3402. doi: 10.1021/acs.jpcb.6b08589. Epub 2016 Dec 8.