A species-resolved well-balanced lattice Boltzmann framework for Maxwell–Stefan diffusion in non-ideal multiphase multicomponent transport
6 affiliations
- 1School of Chemistry and Chemical Engineering
- 2Shanghai Jiao Tong University
- 3School of Mechanical Engineering and Mechanics
- 4Eastern Institute of Technology
- 5Ningbo Key Laboratory of Advanced Manufacturing Simulation
- 6Zhejiang Key Laboratory of Industrial Intelligence and Digital Twin
Abstract
Simulating non-ideal multiphase multicomponent transport requires coupled solution of phase equilibrium, hydrodynamics, and multicomponent diffusion. Recent thermodynamically consistent and well-balanced lattice Boltzmann formulations have addressed multiphase equilibria, but their integration with multicomponent diffusion is less developed. In this work, a speciesresolved well-balanced lattice Boltzmann framework is developed to incorporate Maxwell–Stefan diffusion into non-ideal multiphase multicomponent transport. The formulation evaluates thermodynamic driving forces from chemical potentials and introduces pairwise interspecies resistance at the species-momentum level while preserving the well-balanced nature of the underlying multiphase model. Asymptotic analysis shows that the species-level force balance reduces to the Maxwell–Stefan constitutive relation under quasi-static diffusive conditions. The framework is assessed by equilibrium and phase separation tests, linear modal benchmarks, Arnold–Toor cross-diffusion cases, local Maxwell–Stefan diagnostics, and a buoyancydriven bubble dissolution illustration. The equilibrium tests recover the theoretical equilibrium compositions with nearly uniform chemical potentials and very low spurious velocities. The modal benchmarks reproduce the predicted exponential decay rates with errors below 0.2% for ideal mixtures and about 0.1–0.5% for non-ideal mixtures, while the Arnold–Toor and local diagnostic tests capture characteristic Maxwell–Stefan diffusion behavior. These results support the proposed framework as a thermodynamically consistent and well-balanced lattice Boltzmann approach for non-ideal multiphase multicomponent transport.
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BibTeX
@misc{gao2026speciesresolved,
title = {{A species-resolved well-balanced lattice Boltzmann framework for Maxwell–Stefan diffusion in non-ideal multiphase multicomponent transport}},
author = {Bowen Gao and Zheng-Hong Luo and Xiaolong Yin},
howpublished = {ChemRxiv},
year = {2026},
month = oct,
doi = {10.26434/chemrxiv.15010173/v1},
url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010173/v1},
note = {CC BY-NC-ND},
}
RIS
TY - UNPB
TI - A species-resolved well-balanced lattice Boltzmann framework for Maxwell–Stefan diffusion in non-ideal multiphase multicomponent transport
AU - Bowen Gao
AU - Zheng-Hong Luo
AU - Xiaolong Yin
PY - 2026
DA - 2026/10/09
PB - ChemRxiv
DO - 10.26434/chemrxiv.15010173/v1
UR - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010173/v1
AB - Simulating non-ideal multiphase multicomponent transport requires coupled solution of phase equilibrium, hydrodynamics, and multicomponent diffusion. Recent thermodynamically consistent and well-balanced lattice Boltzmann formulations have addressed multiphase equilibria, but their integration with multicomponent diffusion is less developed. In this work, a speciesresolved well-balanced lattice Boltzmann framework is developed to incorporate Maxwell–Stefan diffusion into non-ideal multiphase multicomponent transport. The formulation evaluates thermodynamic driving forces from chemical potentials and introduces pairwise interspecies resistance at the species-momentum level while preserving the well-balanced nature of the underlying multiphase model. Asymptotic analysis shows that the species-level force balance reduces to the Maxwell–Stefan constitutive relation under quasi-static diffusive conditions. The framework is assessed by equilibrium and phase separation tests, linear modal benchmarks, Arnold–Toor cross-diffusion cases, local Maxwell–Stefan diagnostics, and a buoyancydriven bubble dissolution illustration. The equilibrium tests recover the theoretical equilibrium compositions with nearly uniform chemical potentials and very low spurious velocities. The modal benchmarks reproduce the predicted exponential decay rates with errors below 0.2% for ideal mixtures and about 0.1–0.5% for non-ideal mixtures, while the Arnold–Toor and local diagnostic tests capture characteristic Maxwell–Stefan diffusion behavior. These results support the proposed framework as a thermodynamically consistent and well-balanced lattice Boltzmann approach for non-ideal multiphase multicomponent transport.
ER -