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A new simulation method for investigating mixed aqueous electrolyte systems at thermodynamic equilibrium is presented. Based on the commercial simulation package IPSEpro, a graphical procedure for assembling equilibrium systems followed by simultaneous solution of the underlying equation system was developed. At graphical setup, species and reactions objects are connected by the information of activity and stoichiometry in a network-like manner. Consequently, the resulting equations of mass action, the electro-neutrality and balance conditions are solved incorporating the Pitzer activity coefficient model and equilibrium constants from thermodynamic standard data. The method developed allows fast and flexible application of the complex thermodynamic principles to engineering tasks. The modeling approach and all basic models for graphical input and simultaneous solution of coupled equilibrium conditions are explained. For demonstration of the simulation method, example simulations for the systems of H2SO4-H2O, CaSO4-H2SO4-H2O and NaCl-CaSO4-CO2-H2O are described and evaluated successfully.

The Equilibrium Network: A New Approach for Simulation and Visualization of Aqueous Electrolyte Systems