Multicomponent mass transport with homogeneous and heterogeneous chemical reactions: Effect of the chemistry on the choice of numerical algorithm: 1. Theory

This paper presents an analysis of several methods for approximately solving the equations governing multicomponent mass transport with homogeneous and heterogeneous chemical reactions. A derivation of the governing equations allowing a fairly general description of the chemistry is given. It is shown that a number of different formulations are possible depending on the choice of primary variables. Discretization of the governing equations reduces the problem to solving a set of nonlinear algebraic equations each time step. It is shown that the choice of method to solve the algebraic equations should be based on the nature of the chemical reactions. An analysis of the equations yields recommendations in some cases and direction for numerical experimentation in others.