Canadian Journal of Chemical Engineering, Vol.80, No.4, 741-752, 2002
An aqueous phase equilibrium calculation algorithm
A multiphase chemical equilibrium algorithm is developed which can be used with aqueous systems. The algorithm uses an average chemical potential for each species as a reference chemical potential. Incipient phases can be identified and their proximity to appearance can be determined through their tangent plane distance. Illustrative examples include the calculation of CaSO4 solubility and the calculation, of-vapour pressures above an SO2-NaCl-H2O system, including the prediction of a three-phase equilibrium. The algorithm proved robust and versatile. The appearance of incipient phases was easily tracked. Future work needs to be done to optimize damping/acceleration coefficients in the calculations.