A solubility model for aqueous solutions containing sodium, fluoride, and phosphate

A computational model is developed to calculate thermodynamic phase equilibria in aqueous solutions of fluoride, phosphate, and hydroxide up to 100°C. A variety of data are used, including isopiestic and e.m.f. measurements, freezing point data, vapor pressure data at 100°C, heat capacities, heats of dilution, and solubility measurements. Pitzer's ion-interaction treatment is used to model electrolyte solutions, and many unknown parameters are determined from existing data through nonlinear least squares fitting. Phase equilibria are determined by minimization of total free energy using a modification of the code SOLGASMIX. Results calculated using the model accurately predict phase equilibria from many quantitative experiments. Qualitative experiments are performed to evaluate calculated solubilities in regions of sparse or nonexistent data; the calculated results are reasonable and exhibit general qualitative agreement with such data. Model predictions are useful in understanding problems that may arise in the treatment of waste streams containing fluoride and phosphate anions in highly caustic solutions.