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A Langevin model for fluctuating contact angle behaviour parametrised using molecular dynamics.

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  • 1Department of Chemical Engineering, Imperial College London, South Kensington Campus, London SW7 2AZ, UK. edward.smith05@imperial.ac.uk.

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Summary
This summary is machine-generated.

This study models fluid-solid contact angles using molecular dynamics simulations, revealing a linear relationship with wall-sliding speed and thermal fluctuations. The findings enable integration into continuum solvers for broader applications.

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Area of Science:

  • Physics
  • Materials Science
  • Computational Chemistry

Background:

  • Understanding fluid-solid interactions is crucial for various applications.
  • Contact angle is a key parameter in interfacial phenomena.
  • Molecular dynamics simulations offer insights into nanoscale behavior.

Purpose of the Study:

  • To develop a theoretical model for predicting fluid-solid contact angles.
  • To investigate the influence of wall-sliding speed and thermal fluctuations on contact angles.
  • To create a model that can be integrated into continuum-scale solvers.

Main Methods:

  • Utilized molecular dynamics simulations to model a liquid bridge between counter-sliding walls.
  • Employed liquid-vapor interface tracking to analyze contact angle behavior.
  • Developed a Langevin model for contact angle, incorporating thermal fluctuations.

Main Results:

  • The macroscopic contact angle exhibits a linear dependence on capillary numbers within a specific range.
  • Molecular-scale thermal fluctuations are accurately described by Gaussian distributions.
  • A parameterized Langevin model captures mean, fluctuation, and auto-correlations.

Conclusions:

  • The developed theoretical model accurately predicts fluid-solid contact angles under varying conditions.
  • The model, derived from molecular dynamics, can serve as a proxy for complex simulations.
  • This work facilitates the integration of nanoscale insights into continuum-scale modeling.