Modelling and simulation of reactive transport phenomena

Abstract

Mathematical modelling and numerical simulation of chemical transport phenomena are very challenging due to large numbers of species and reactions involved. Reactive transport models for such systems have high degrees of freedom, and therefore, are computationally expensive to solve. In this discussion, we present and numerically analyse stoichiometric decoupling method for reducing the high degrees of freedom and hence, cost of simulation. This method is a model reduction procedure that is based on some key properties of chemical systems. A multi-scale model of a passive treatment method for acidic mine effluents is used to test the efficacy of the reduction procedure. Moreover, reduced models are characteristically non-linear and stiff, thus, we used numerical techniques to study the reduction error in order to establish compatibility/efficiency of the reduction procedure.