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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
Lattice Boltzmann accelerated direct simulation Monte Carlo for dilute gas flow simulations
G Di Staso1, H J H Clercx2, S Succi3
1Department of Applied Physics, and J.M. Burgers Centre for Fluid Dynamics, Eindhoven University of Technology, Den Dolech 2, 5600 MB Eindhoven, The Netherlands g.di.staso@tue.nl.
This study introduces a hybrid computational method combining Direct Simulation Monte Carlo (DSMC) and lattice Boltzmann (LB) methods for simulating gas flows. This approach accelerates simulations, particularly for complex flows near boundaries.
Area of Science:
- Computational Fluid Dynamics
- Multiscale Modeling
- Non-equilibrium Gas Flows
Background:
- Simulating gas flows with varying non-equilibrium requires adaptive resolution techniques.
- Traditional methods like Direct Simulation Monte Carlo (DSMC) are computationally intensive for large-scale flows.
- The lattice Boltzmann (LB) method excels in simulating bulk fluid behavior under Navier-Stokes hydrodynamics.
Purpose of the Study:
- To develop and present a novel hybrid computational framework coupling DSMC and LB methods.
- To investigate the performance of this hybrid scheme for isothermal gas flows.
- To assess the computational efficiency and accuracy compared to full DSMC simulations.
Main Methods:
- A concurrent multiscale method is proposed, integrating DSMC for non-equilibrium regions (e.g., near boundaries) and LB for bulk flow.
- The scheme is applied to the dilute gas Couette flow problem.
- Isothermal flow conditions are assumed for the coupling.
Main Results:
- The hybrid DSMC-LB method demonstrates significant computational gains over full DSMC simulations.
- The LB method in the bulk flow accelerates the DSMC treatment of the Knudsen layer.
- LB effectively acts as a computational accelerator for DSMC.
Conclusions:
- The hybrid particle-continuum framework offers a more efficient approach to simulating rarefied gas dynamics.
- Coupling DSMC with LB provides substantial speedups, making complex flow simulations more feasible.
- This multiscale approach enhances the computational treatment of non-equilibrium phenomena in fluid dynamics.
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