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Updated: Dec 12, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Simplified unified wave-particle method with quantified model-competition mechanism for numerical calculation of
Sha Liu1,2, Chengwen Zhong1,2, Ming Fang3
1National Key Laboratory of Science and Technology on Aerodynamic Design and Research, Northwestern Polytechnical University, Xi'an, Shaanxi 710072, China.
A new quantified model-competition (QMC) mechanism and simplified unified wave-particle (SUWP) method accurately simulate multiscale fluid flows by quantitatively combining rarefied and continuum models in each computational cell.
Area of Science:
- Computational fluid dynamics
- Multiscale flow modeling
- Kinetic theory
Background:
- Accurate simulation of fluid flows across various scales (from rarefied to continuum) remains a challenge.
- Existing methods often struggle to bridge the gap between kinetic and continuum regimes.
- The Boltzmann-BGK equation provides a foundation for understanding gas kinetic phenomena.
Purpose of the Study:
- To develop a novel numerical method for multiscale fluid flow simulation.
- To quantitatively determine the interplay between rarefied and continuum flow models.
- To validate the proposed method across diverse flow regimes.
Main Methods:
- Extraction of a quantified model-competition (QMC) mechanism from the Boltzmann-BGK equation.
- Construction of a simplified unified wave-particle (SUWP) method combining stochastic particle and Navier-Stokes solvers.
- Quantitative weighting of rarefied and continuum models within each computational cell based on the QMC mechanism.
Main Results:
- The SUWP method demonstrated validity and accuracy across multiple test cases.
- Successful simulation of high nonequilibrium shock waves and unsteady shock tubes (wide Kn range).
- Accurate modeling of hypersonic flow around a cylinder from free-molecular to near-continuum regimes, including viscous boundary layers.
Conclusions:
- The QMC mechanism provides a robust framework for unifying different flow models.
- The SUWP method offers a promising approach for accurate and efficient multiscale flow simulations.
- The study highlights the importance of quantitatively balancing kinetic and continuum descriptions.
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