Fugacity-based lattice Boltzmann method for multicomponent multiphase systems

The free-energy model can extend the lattice Boltzmann method to multiphase systems. However, there is a lack of models capable of simulating multicomponent multiphase fluids with partial miscibility. In addition, existing models cannot be generalized to honor thermodynamic information provided by any multicompo-nent equation of state of choice. In this paper, we introduce a free-energy lattice Boltzmann model where the forcing term is determined by the fugacity of the species, the thermodynamic property that connects species partial pressure to chemical potential calculations. By doing so, we are able to carry out multicom-ponent multiphase simulations of partially miscible fluids and generalize the methodology for use with any multicomponent equation of state of interest. We test this fugacity-based lattice Boltzmann method for the cases of vapor-liquid equilibrium for two-and three-component mixtures in various temperature and pressure conditions. We demonstrate that the model is able to reliably reproduce phase densities and compositions as predicted by multicomponent thermodynamics and can reproduce different characteristic pressure-composition and temperature-composition envelopes with a high degree of accuracy. We also demonstrate that the model can offer accurate predictions under dynamic conditions.

Automated summary

This paper introduces a fugacity-based free-energy lattice Boltzmann model, which can simulate partially miscible multicomponent multiphase fluids and be used with any multicomponent equation of state. Through testing, it is demonstrated that the model can reliably predict phase densities and compositions under different temperature and pressure conditions, and provide accurate predictions under dynamic conditions.