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Updated: Oct 23, 2025

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 modeling of interfacial mass transfer in a multiphase system
Jun-Yu Yang1, Xiao-Ye Dai1, Qiang-Hui Xu1
1Key Laboratory for Thermal Science and Power Engineering of Ministry of Education, Department of Energy and Power Engineering, Tsinghua University, Beijing 100084, China.
A new Continuum Species Transfer Lattice Boltzmann Method (CST-LBM) model simulates multiphase mass transfer. This versatile model accurately predicts species transport across interfaces in various complex systems.
Area of Science:
- Computational Fluid Dynamics
- Multiphase Flow Modeling
- Mass Transfer Phenomena
Background:
- Accurate simulation of multiphase mass transfer is crucial for various engineering applications.
- Existing numerical models often face challenges in efficiently handling mass transfer across interfaces.
- The Lattice Boltzmann Method (LBM) offers a promising framework for simulating complex fluid dynamics.
Purpose of the Study:
- To propose a novel numerical model for simulating multiphase mass transfer.
- To introduce the Continuum Species Transfer (CST) formulation within the LBM framework.
- To validate the model's applicability across diverse benchmark cases.
Main Methods:
- Development of the Continuum Species Transfer Lattice Boltzmann Method (CST-LBM) model.
- Incorporation of an additional collision term for mass transfer across the multiphase interface.
- Coupling CST-LBM with a pseudopotential multiphase model for simulations.
Main Results:
- Successful simulation of concentration jumps near interfaces.
- Accurate prediction of gas dissolution in closed systems.
- Effective modeling of species transport during capillary drainage and in porous media.
Conclusions:
- The CST-LBM model provides a robust and versatile approach for multiphase mass transfer simulations.
- The model demonstrates broad applicability and can be coupled with various multiphase LBMs.
- This method enhances the simulation capabilities for complex interfacial phenomena.
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