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Updated: Apr 5, 2026

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
Published on: September 17, 2021
Lattice Boltzmann method for diffusion-limited partial dissolution of fluids
1IRIS AS, P.O. Box 8046, N-4068 Stavanger, Norway, and Earth Sciences Division, Lawrence Berkeley National Laboratory, 1 Cyclotron Road, Berkeley, California 94720, USA.
Abstract:
A lattice Boltzmann model for two partially miscible fluids is developed. By partially miscible we mean that, although there is a definite interfacial region separating the two fluids with a surface tension force acting at all points of the transition region, each fluid can nonetheless accept molecules from the other fluid up to a set solubility limit. We allow each fluid to diffuse into the other with the solubility and diffusivity in each fluid being input parameters. The approach is to define two regions within the fluid: one interfacial region having finite width, across which most of the concentration change occurs, and in which a surface tension force and color separation step are allowed for and one miscible fluid region where the concentration of the binary fluids follows an advection-diffusion equation and the mixture as a whole obeys the Navier-Stokes incompressible flow equations. Numerical examples are presented in which the algorithm produces results that are quantitatively compared to exact analytical results as well as qualitatively examined for their reasonableness. The model has the ability to simulate how bubbles of one fluid flow through another while dissolving their contents as well as to simulate a range of practical invasion problems such as injecting supercritical CO(2) into a porous material saturated with water for sequestration purposes.
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