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

Hiroshi Otomo*

Alexander J. Wagner

  • *Contact author: hiroshi.otomo@tufts.edu
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Phys. Rev. Fluids 11, L062901 – Published 18 June, 2026

DOI: https://doi.org/10.1103/299w-ckrq

Abstract

Despite their widespread use, mesoscopic models for nonideal 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 pseudopotential 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 nonideal and multiphase flows.

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Phys. Rev. Fluids 11, L062901– Published 18 June, 2026
  • Received 9 October 2025
  • Accepted 29 April 2026
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