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Binding potentials for vapour nanobubbles on surfaces using density functional theory.

Hanyu Yin¹, David N Sibley¹, Andrew J Archer¹

¹Department of Mathematical Sciences, Loughborough University, Loughborough, LE11 3TU, United Kingdom.

Journal of Physics. Condensed Matter : an Institute of Physics Journal

|April 13, 2019

Summary

This summary is machine-generated.

This study uses density functional theory (DFT) to model fluid density profiles near a surface with a vapor layer. The findings help predict disjoining pressure and vapor nano-bubble shapes on surfaces.

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Area of Science:

Physical Chemistry
Materials Science
Statistical Mechanics

Background:

Understanding fluid behavior at interfaces is crucial for various applications.
Continuum mechanics models often lack microscopic detail at interfaces.
Investigating vapor layers between liquids and surfaces is key to phenomena like wetting and adhesion.

Purpose of the Study:

To calculate fluid density profiles in contact with a planar surface, including a vapor layer.
To determine the binding potential and disjoining pressure of thin fluid films.
To predict the morphology of vapor nano-bubbles on surfaces using a microscopic approach.

Main Methods:

Application of density functional theory (DFT) to model fluid-surface interactions.
Utilizing the Hughes et al. (2015) method to compute density profiles.
Varying vapor layer thickness (h) to analyze its effect on thermodynamic properties.

Main Results:

Generated density profiles for a model fluid with varying vapor layer thicknesses.
Calculated the thermodynamic grand potential and binding potential as a function of vapor layer thickness.
Successfully predicted disjoining pressure and the shape of vapor nano-bubbles.

Conclusions:

Microscopic DFT provides detailed insights into fluid behavior at interfaces, capturing length scales missed by continuum models.
The binding potential is a key parameter for understanding film stability and interfacial phenomena.
This approach offers a robust method for predicting interfacial properties and nano-scale phenomena.