Molar formulation for reactive-compositional modeling

Time: 12:45 – 13:30, July 11
Room: 02.110

Abstract

I will present a novel nonlinear formulation for modeling reactive-compositional transport in the presence of complex phase behavior related to dissolution and precipitation in multi-phase systems. This formulation is based on the consistent element balance reduction of the molar (overall composition) formulation. To predict a complex phase behavior in such systems, we include the chemical equilibrium constraints to the multiphase phase multicomponent negative flash calculations and solve the thermodynamic and chemical phase equilibrium simultaneously. Using the Equilibrium Rate Annihilation matrix allows us to reduce the governing unknowns to the primary set only while the coupling between chemical and thermodynamic equilibrium is captured by a simultaneous solution of modified multiphase flash equations. An input in this thermodynamic computation is an element composition of the mixture when an output contains fractions of components in each phase, including solids. I will derive the new formulation starting with conventional compositional approach and illustrate my presentation with few representative examples.