Molecular Structure and Dynamics in Thin Water Films at the Silica and Graphite Surfaces
Citations Over TimeTop 10% of 2008 papers
Abstract
The structure and dynamic properties of interfacial water at the graphite and silica solid surfaces were investigated using molecular dynamics simulations. The effect of surface properties on the characteristics of interfacial water was quantified by computing density profiles, radial distribution functions, surface density distributions, orientation order parameters, and residence and reorientation correlation functions. In brief, our results show that the surface roughness, chemical heterogeneity, and surface heterogeneous charge distribution affect the structural and dynamic properties of the interfacial water molecules, as well as their rate of exchange with bulk water. Most importantly, our results indicate the formation of two distinct water layers at the SiO2 surface covered by a large density of hydroxyl groups. Further analysis of the data suggests a highly confined first layer where the water molecules assume preferential hydrogen-down orientation and a second layer whose behavior and characteristics are highly dependent on those of the first layer through a well-organized hydrogen bond network. The results suggest that water−water interactions, in particular hydrogen bonds, may be largely responsible for macroscopic interfacial properties such as adsorption and contact angle.
Related Papers
- → Influence of surface roughness on contact angle hysteresis and spreading work(2020)336 cited
- → On the relationship between common amplitude surface roughness parameters and surface area: Implications for the study of cell–material interactions(2006)65 cited
- → 2D Surface Roughness Quantification for Enhanced Petrophysical Applications(2023)10 cited
- → Unveiling the Relationship of Surface Roughness on Superliquid-Repelling Properties with Randomly Distributed Rough Surface Structures(2022)2 cited
- Analysis on Surface Roughness of Material with Electron Beam on Different Finished Surface(2012)