Hybridized method of pseudopotential lattice Boltzmann and cubic-plus-association equation of state assesses thermodynamic characteristics of associating fluids.

Abstract

It is crucial to properly describe the associating fluids in terms of phase equilibrium behaviors, which are needed for design, operation, and optimization of various chemical and energy processes. Pseudopotential lattice Boltzmann method (LBM) appears to be a reliable and efficient approach to study thermodynamic behaviors and phase transition of complex fluid systems. However, when cubic equations of state (EOSs) are incorporated into single-component multiphase LBM, simulation results are not well matched with experimental data. This study presents the utilization of cubic-plus-association (CPA) EOS in the LBM structure to obtain more accurate modeling results for associating fluids. An approach based on the global search optimization algorithm is introduced to find the optimal association parameters of CPA EOS for water and primary alcohols in the lattice units. The thermodynamic consistency is verified by the Maxwell construction and is also improved by the forcing scheme of [Q. Li, K. H. Luo, and X. J. Li, Phys. Rev. E 86, 016709 (2012)10.1103/PhysRevE.86.016709]. The spurious velocity is reduced with increasing isotropy in the gradient operator. Furthermore, an extended version of CPA EOS is introduced, which increases the system stability at low reduced temperatures. There is a very good match between the LBM results and experimental data, confirming the reliability of the model developed in the present study. The introduced approach has potential to be employed for simulating transport phenomena and interfacial characteristics of associating fluids in porous systems.