Multi-scale approach for the rheological characteristics of emulsions using molecular dynamics and lattice Boltzmann method.

Abstract

An emulsion system was simulated under simple shear rates to analyze its rheological characteristics using a hierarchical multi-scale approach. The molecular dynamics (MD) simulation was used to describe the interface of droplets in an emulsion. The equations derived from the MD simulation relative to interfacial tension, temperature, and surfactant concentration were applied as input parameters within lattice Boltzmann method (LBM) calculations. In the LBM simulation, we calculated the relative viscosity of an emulsion under a simple shear rate along with changes in temperature, shear rate, and surfactant concentration. The equations from the MD simulation showed that the interfacial tension of the droplets tended to decrease with an increase in temperature and surfactant concentration. The relative viscosity from the LBM simulation decreased with an increase in temperature. The shear thinning phenomena explaining the inverse proportion between shear rate and viscosity were observed. An increase in the surfactant concentration caused an increase in the relative viscosity for a decane-in-water emulsion, because the increased deformation caused by the decreased interfacial tension significantly influenced the wall shear stress.