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Updated: Dec 17, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Plasma-induced catalysis: towards a numerical approach
1Department of Applied Physics, Eindhoven University of Technology, 5600MB, Eindhoven, The Netherlands.
Abstract:
A lattice Boltzmann (LB) model is developed, validated and used to study simplified plasma/flow problems in complex geometries. This approach solves a combined set of equations, namely the Navier-Stokes equations for the momentum field, the advection-diffusion and the Nernst-Planck equations for electrokinetic and the Poisson equation for the electric field. This model allows us to study the dynamical interaction of the fluid/plasma density, velocity, concentration and electric field. In this work, we discuss several test cases for our numerical model and use it to study a simplified plasma fluid flowing and reacting inside a packed bed reactor. Inside the packed bed, electric breakdown reactions take place due to the electric field, making neutral species ionize. The presence of the packed beads can help enhance the reaction efficiency by locally increasing the electric field, and the size of packed beads and the pressure drop of the packed bed do influence the outflux. Hence trade-offs exist between reaction efficiency and packing porosity, the size of packing beads and the pressure drop of the packed bed. Our model may be used as a guidance to achieve higher reaction efficiencies by optimizing the relevant parameters. This article is part of the theme issue 'Fluid dynamics, soft matter and complex systems: recent results and new methods'.
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