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Related Experiment Video

Updated: Jul 13, 2025

Visually Based Characterization of the Incipient Particle Motion in Regular Substrates: From Laminar to Turbulent Conditions
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Dynamic density functional theory for sedimentation processes on complex domains: Modelling, spectral elements, and

Jonna C Roden1, Benjamin D Goddard1, John W Pearson1

  • 1School of Mathematics and Maxwell Institute for Mathematical Sciences, The University of Edinburgh, Edinburgh EH9 3FD, United Kingdom.

The Journal of Chemical Physics
|October 17, 2023
PubMed
Summary
This summary is machine-generated.

This study introduces a new simulation method for hard particles in complex spaces, crucial for drug delivery and wastewater treatment. Accurately modeling particle interactions and volume exclusion enhances simulation precision for industrial processes.

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Area of Science:

  • Computational physics
  • Chemical engineering
  • Applied mathematics

Background:

  • Accurate modeling of hard particle dynamics in complex domains is vital for processes like drug delivery and wastewater treatment.
  • Capturing volume exclusion effects is essential for simulating sedimentation and driven flows.

Purpose of the Study:

  • To develop and demonstrate a novel computational framework for simulating hard particle systems.
  • To incorporate diffusion, external forces, particle interactions, and volume exclusion in dynamic simulations.
  • To extend the methodology for control problems in industrial processes.

Main Methods:

  • Dynamic Density Functional Theory (DDFT) applied to particle density evolution.
  • A spectral element framework enabling simulations on complex domains.
  • Implementation of various boundary conditions, including no-flux, non-local, and non-linear types.

Main Results:

  • The developed method allows, for the first time, dynamic simulations of hard particles including all key effects on complex geometries.
  • The incorporation of volume exclusion was found to be critical for simulation accuracy.
  • The choice of boundary conditions significantly influences the simulated particle dynamics.

Conclusions:

  • The novel spectral element DDFT approach provides a versatile tool for simulating complex particle systems.
  • Accurate representation of volume exclusion and boundary conditions is paramount for reliable simulations in industrial applications.
  • The methodology's extension to control problems offers potential for optimizing industrial processes.