Molecular dynamics perspectives on nonideal fluid models for the lattice Boltzmann method

Abstract

Despite their widespread use, mesoscopic models for non-ideal fluids have rarely been systematically validated against microscopic simulations. In this work, molecular dynamics (MD) simulations of confined fluids are mapped onto a mesoscopic framework, enabling direct comparison with lattice Boltzmann (LBM) formulations. By analyzing the moments of the distribution function, we identify a force formulation that consistently reproduces the microscopic statistics and macroscopic force balance. The results show that a hybrid formulation combining pseudo-potential and free-energy approaches provides the most consistent description. These findings establish a direct link between microscopic particle dynamics and mesoscopic modeling, offering practical guidance for the development and selection of LBM models for non-ideal and multiphase flows.

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