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Updated: Oct 17, 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 simulation for phase separation with chemical reaction controlled by thermal diffusion
Heping Wang1, Xiaohang Zhang2, Jinxing Che2
1Nanchang Key Laboratory of Photoelectric Conversion and Energy Storage Materials, Key Laboratory of Optoelectronic Materials and New Energy Technology, School of Sciences, Nanchang Institute of Technology, Nanchang, 330099, People's Republic of China. hpwang@nit.edu.cn.
Abstract:
This study investigates phase separation behavior and pattern formation in a binary fluid with chemical reaction controlled by thermal diffusion. By incorporating the Arrhenius equation into the lattice Boltzmann method (LBM), the coupling effects of the pre-exponential factor K, viscosity [Formula: see text], and thermal diffusion D on phase separation were successfully evaluated. The effect of the competition between thermal diffusion and concentration on the phase separation morphology and dynamics of binary mixtures under a chemically reacting controlled by slow cooling is assessed based on the extended LBM. The calculations indicated that increases in viscosity and thermal diffusion can obtain interconnected structures (ISs) and lamellar structures (LSs) for cases with small K. However, concentric phase-separated structures (CSs) were observed in cases with large K. The increase in the degree and efficiency of phase separation were significantly greater in cases with decreased viscosity and increased thermal diffusion.
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