Simulation News Europe, Volume 20(3-4), December 2010

Comparison of Computational Methods for Reaction Equilibrium

Simulation Notes Europe SNE 20(3-4), 2010, 75-82
DOI: 10.11128/


Specie concentrations for chemical equilibrium can be found in various ways such as solving a system of algebraic equations or solving a dynamic model to steady state. The algebraic equation system for reacting systems consists of multivariate polynomials with multiple solutions. Some traditional and modern methods for solving such systems are discussed together with their advantages and disadvantages. The dynamic model results from ordinary differential equations (ODEs) based on dynamic material balances. It is shown how the ODE system contains all the information in the algebraic equation system. Based on the comparison of methods, it is suggested that solving the dynamic model to steady state in many ways is the simplest way for computing speciation data at the equilibrium of a reacting system.