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Updated: Aug 6, 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 method for interface capturing
Hong Liang1, Runlong Wang1, Yikun Wei2
1Department of Physics, Hangzhou Dianzi University, Hangzhou 310018, China.
Abstract:
Accurately solving phase interface plays a great role in modeling an immiscible multiphase flow system. In this paper, we propose an accurate interface-capturing lattice Boltzmann method from the perspective of the modified Allen-Cahn equation (ACE). The modified ACE is built based on the commonly used conservative formulation via the relation between the signed-distance function and the order parameter also maintaining the mass-conserved characteristic. A suitable forcing term is carefully incorporated into the lattice Boltzmann equation for correctly recovering the target equation. We then test the proposed method by simulating some typical interface-tracking problems of Zalesaks disk rotation, single vortex, deformation field and demonstrate that the present model can be more numerically accurate than the existing lattice Boltzmann models for the conservative ACE, especially at a small interface-thickness scale.
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