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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
Exponential Bhatnagar-Gross-Krook integrator for multiscale particle-based kinetic simulations
M Pfeiffer1, F Garmirian1, M H Gorji2
1Institute of Space Systems, University of Stuttgart, Pfaffenwaldring 29, 70569 Stuttgart, Germany.
This study introduces a novel numerical scheme for simulating rarefied gas flows, improving particle advection and collision treatment for multiscale phenomena. The method enhances accuracy and efficiency in complex gas dynamics simulations.
Area of Science:
- Computational physics
- Fluid dynamics
- Numerical analysis
Background:
- Multiscale rarefied flow simulations face challenges due to disparate spatiotemporal scales.
- Existing particle-based simulators require improved methods for handling particle advection and collisions.
Purpose of the Study:
- To develop a novel, consistent numerical scheme for coupled particle advection and BGK collision evolution.
- To enhance the accuracy and efficiency of particle-based stochastic simulations for rarefied gas dynamics.
Main Methods:
- A novel BGK particle method integrating high-order time integration and modified particle distributions.
- The scheme is designed for compatibility with existing Direct Simulation Monte Carlo (DSMC) codes.
- Probabilistic interpretation of time integration ensures step-size independence.
Main Results:
- Demonstrated accuracy and performance across a wide range of rarefaction parameters for prototypic gas flows.
- The scheme honors positivity of the velocity distribution.
- The method shows robustness and flexibility for multiscale gas phenomena.
Conclusions:
- The developed exponential BGK integrator offers a robust and flexible approach for rarefied gas simulations.
- This scheme facilitates more affordable and accurate simulations of large-scale, multiscale rarefied gas phenomena.
- The method is readily implementable in existing particle-based simulation frameworks.
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