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Related Experiment Video

Updated: Dec 17, 2025

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

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Plasma-induced catalysis: towards a numerical approach.

Haijing Li1, Federico Toschi1

  • 1Department of Applied Physics, Eindhoven University of Technology, 5600MB, Eindhoven, The Netherlands.

Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences
|June 23, 2020
PubMed
Summary

This study introduces a lattice Boltzmann model to simulate plasma flow in complex geometries. The model optimizes packed bed reactors for enhanced reaction efficiency by analyzing bead size and pressure drop.

Keywords:
electric fieldlattice Boltzmann methodpacked bed reactorreaction

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Area of Science:

  • Computational fluid dynamics
  • Plasma physics
  • Chemical reaction engineering

Background:

  • Complex geometries pose challenges for simulating plasma flow and reactions.
  • Understanding the interplay between fluid dynamics, electrokinetics, and electric fields is crucial for reactor design.

Purpose of the Study:

  • To develop and validate a lattice Boltzmann model for plasma flow in complex geometries.
  • To investigate reaction enhancement in packed bed reactors using this model.
  • To identify optimal parameters for maximizing reaction efficiency.

Main Methods:

  • Developed a lattice Boltzmann model integrating Navier-Stokes, advection-diffusion, Nernst-Planck, and Poisson equations.
  • Validated the numerical model with test cases.
  • Simulated plasma fluid flow and reactions within a packed bed reactor.

Main Results:

  • The model successfully simulates the dynamic interaction of fluid density, velocity, concentration, and electric field.
  • Electric breakdown reactions leading to ionization were observed within the packed bed.
  • Packed beads enhance reaction efficiency by locally increasing the electric field.
  • Bead size and pressure drop significantly influence the outflux and reaction efficiency.

Conclusions:

  • A trade-off exists between reaction efficiency and packing porosity, bead size, and pressure drop.
  • The developed lattice Boltzmann model can guide optimization of packed bed reactors for higher reaction efficiencies.
  • This work contributes to understanding fluid dynamics in complex systems.