Simulation of chemical reactions induced by droplet in a phase separating media using Lattice Boltzmann–kinetic Monte-Carlo framework

Abstract

The multiphase Lattice Boltzmann Model (LBM) is employed to couple the hydrodynamics and chemical kinetics around a droplet in a phase separating media where the reactive species are passively transported by the base fluid. The coupling of the convection-dominated transport around the droplet boundary to both the deterministic and stochastic reactions is demonstrated. A reversible reaction kinetics involving a major and a minor species is adopted for the same. Significant differences among the concentration fields, obtained from the coupled flow-transport-kinetics are explored in the form of stochastic features, with prominence in the concentration of the minor species. Further, the convection associated with the droplet formation hydrodynamics is found to be responsible for transport of species leading to highly inhomogeneous concentration of the species. The concentration gradient around the boundary of droplet formation leads to enrichment of minor species to significantly increase the concentration-dependent reactions rates. The present study, while illustrating the viability of the forming droplet as a micro-reactor, also present the potential efficacy of the combined framework as an efficient tool for numerical simulation of droplet induced chemistry and allied phenomena in a phase separating media.