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Characterizing the bifurcating configuration of hydrogen bonding network in interfacial liquid water and its adhesion on solid surfaces

The interfacial structures of liquid water molecules adjacent to a solid surface contribute significantly to the interfacial properties of aqueous solutions, and are of prime importance in a wide spectrum of applications. In this work, we use molecular dynamics (MD) simulations to explore the interf...

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Detalles Bibliográficos
Autores principales: Zhao, Lei, Cheng, Jiangtao
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2019
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9064418/
https://www.ncbi.nlm.nih.gov/pubmed/35516358
http://dx.doi.org/10.1039/c9ra02578b
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author Zhao, Lei
Cheng, Jiangtao
author_facet Zhao, Lei
Cheng, Jiangtao
author_sort Zhao, Lei
collection PubMed
description The interfacial structures of liquid water molecules adjacent to a solid surface contribute significantly to the interfacial properties of aqueous solutions, and are of prime importance in a wide spectrum of applications. In this work, we use molecular dynamics (MD) simulations to explore the interfacial structures, mainly in term of hydrogen bonding network, of a liquid water film interacting intimately with solid surfaces, which are composed of [100] face centered cubic (FCC) lattices. We disclose the formation of a bifurcating configuration of hydrogen bonds in interfacial liquid water and ascribe its occurrence to the collective effects of water density depletion, hydrogen bonds and local polarization. Such bifurcating configuration of interfacial water molecules consists of repetitive layer by layer water sheets with intra-layer hydrogen bonding network being formed in each layer, and inter-layer defects, i.e., hydrogen bonds formed between two neighboring layers of interfacial water. A lower bound of 2.475 for the average number of hydrogen bonds per interfacial water molecule is expected. Our MD study on the interfacial configuration of water on solid surfaces reveals a quadratic dependence of adhesion on the solid–liquid affinity, bridging the gap between the macroscopic interfacial property W(adh) and the microscopic parameter ε(SL) of the depth of the Lennard-Jones solid–liquid potential.
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spelling pubmed-90644182022-05-04 Characterizing the bifurcating configuration of hydrogen bonding network in interfacial liquid water and its adhesion on solid surfaces Zhao, Lei Cheng, Jiangtao RSC Adv Chemistry The interfacial structures of liquid water molecules adjacent to a solid surface contribute significantly to the interfacial properties of aqueous solutions, and are of prime importance in a wide spectrum of applications. In this work, we use molecular dynamics (MD) simulations to explore the interfacial structures, mainly in term of hydrogen bonding network, of a liquid water film interacting intimately with solid surfaces, which are composed of [100] face centered cubic (FCC) lattices. We disclose the formation of a bifurcating configuration of hydrogen bonds in interfacial liquid water and ascribe its occurrence to the collective effects of water density depletion, hydrogen bonds and local polarization. Such bifurcating configuration of interfacial water molecules consists of repetitive layer by layer water sheets with intra-layer hydrogen bonding network being formed in each layer, and inter-layer defects, i.e., hydrogen bonds formed between two neighboring layers of interfacial water. A lower bound of 2.475 for the average number of hydrogen bonds per interfacial water molecule is expected. Our MD study on the interfacial configuration of water on solid surfaces reveals a quadratic dependence of adhesion on the solid–liquid affinity, bridging the gap between the macroscopic interfacial property W(adh) and the microscopic parameter ε(SL) of the depth of the Lennard-Jones solid–liquid potential. The Royal Society of Chemistry 2019-05-24 /pmc/articles/PMC9064418/ /pubmed/35516358 http://dx.doi.org/10.1039/c9ra02578b Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by-nc/3.0/
spellingShingle Chemistry
Zhao, Lei
Cheng, Jiangtao
Characterizing the bifurcating configuration of hydrogen bonding network in interfacial liquid water and its adhesion on solid surfaces
title Characterizing the bifurcating configuration of hydrogen bonding network in interfacial liquid water and its adhesion on solid surfaces
title_full Characterizing the bifurcating configuration of hydrogen bonding network in interfacial liquid water and its adhesion on solid surfaces
title_fullStr Characterizing the bifurcating configuration of hydrogen bonding network in interfacial liquid water and its adhesion on solid surfaces
title_full_unstemmed Characterizing the bifurcating configuration of hydrogen bonding network in interfacial liquid water and its adhesion on solid surfaces
title_short Characterizing the bifurcating configuration of hydrogen bonding network in interfacial liquid water and its adhesion on solid surfaces
title_sort characterizing the bifurcating configuration of hydrogen bonding network in interfacial liquid water and its adhesion on solid surfaces
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9064418/
https://www.ncbi.nlm.nih.gov/pubmed/35516358
http://dx.doi.org/10.1039/c9ra02578b
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