How to Estimate Material Parameters for Multiphase, Multicomponent Precipitation Modeling

Abstract

The simultaneous precipitation of multiple solid phases inside a T-mixer was investigated both numerically and experimentally based on the model system BaSO4 and BaCO3. With a population balance equation model including mixing, hydrochemistry, and solid formation kinetics, the global solid phase composition was calculated and compared to experimental results. We show that physical material parameters can be extracted from the simulations by matching calculated curves to measured data. In particular, the surface energies and solubility products of the solids, which are both crucial parameters to describe nucleation and often not known accurately enough, are discussed. The estimated parameters are in the same size range as literature values, and simulations are compared to experiments for variable anion concentration ratios, pH, and solid concentrations. The good agreement between the data for several different process conditions proves both the general validity of our multiphase model and the effectiveness...