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Realistic Membrane Modeling Using Complex Lipid Mixtures in Simulation Studies
07:31

Realistic Membrane Modeling Using Complex Lipid Mixtures in Simulation Studies

Published on: September 1, 2023

Multicomponent and multiphase modeling and simulation of reactive wetting.

Walter Villanueva1, Klara Grönhagen, Gustav Amberg

  • 1Linné Flow Centre, Department of Mechanics, Royal Institute of Technology, SE-100 44 Stockholm, Sweden. walter@mech.kth.se

Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics
|July 23, 2008
PubMed
Summary

This study models reactive wetting dynamics, revealing a two-stage process. Initial rapid spreading is convection-dominated, followed by a diffusion-dominated stage altering the interface and contact line.

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

Area of Science:

  • Multiphase flow modeling
  • Chemical reaction engineering
  • Materials science

Background:

  • Reactive wetting involves concentration changes in both liquid and substrate.
  • Understanding these dynamics is crucial for various material processing applications.

Purpose of the Study:

  • To develop and utilize a multicomponent, multiphase fluid motion model for reactive wetting.
  • To investigate the distinct stages and underlying mechanisms of reactive wetting.

Main Methods:

  • Governing equations derived using a Gibbs energy functional.
  • Coupling of convective concentration, phase-field, and Navier-Stokes equations with surface tension.
  • Axisymmetric model with adaptive finite element method for numerical simulations.

Main Results:

  • Identified two distinct stages in the wetting process: convection-dominated and diffusion-dominated.
  • Observed rapid spreading in the convection-dominated stage, consistent with hydrodynamic theory.
  • Noted substrate-liquid interface depression and contact line elevation in the diffusion-dominated stage.

Conclusions:

  • The developed model accurately captures the complex dynamics of reactive wetting.
  • The two-stage wetting process is driven by convection and diffusion mechanisms.
  • Model parameters allow for simulation of diverse phase diagrams and surface energies.