Calculations of mean ionic activity coefficients of copper and manganese salts in aqueous solutions
Year: 2024
Type: article
Abstract: Accurately predicting the activity coefficients of copper and manganese salts in aqueous solutions is crucial for treating industrial wastewater, and it is of practical interest to calculate the activity coefficients of heavy metals in aqueous solutions using the Equation of State because of its high flexibility and wide range of applicability. This work conducts a modeling study on the mean ionic activity coefficients of copper and manganese salts in aqueous solutions. The thermodynamic framework used in this work is an electrolyte version of the Cubic Plus Association Equation of State (e-CPA). The model's ion-water binary interaction parameters are obtained by regressing the osmotic coefficients and mean ionic activity coefficients in aqueous solutions. The modeling results indicate that the electrolyte Equation of State can satisfactorily correlate the water activity, osmotic coefficients, and mean ionic activity coefficients of copper and manganese salts in aqueous solutions over a wide range of salt concentrations. Among all the systems at 298.15 K, the biggest average relative deviation between calculated and experimental values is within 6.7 % and 2.3 % for the mean ionic activity coefficients and water activity, respectively. Furthermore, this work discusses the impact of ion pairs on the phase equilibrium of aqueous systems from a microscopic mechanism perspective and analyzes and discusses the model's adaptability. The model used in this work can accurately predict the activity coefficients of a variety of copper and manganese salts in aqueous solutions over wide concentration ranges and provides an improved interface for improving the calculation accuracy of the model under high concentration or other complex conditions. • Accurate prediction of activity coefficients for copper and manganese salts in aqueous solutions. • Robust model performance across a wide range of salt concentrations. • Comprehensive analysis of ion species and salt molality impacts on fluid phase equilibrium. • Microscopic insights into abnormal thermodynamic behaviors.
Authors: Li Sun, Jierong Liang
Language: English
Subfield: Biomedical Engineering
Field: Engineering
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $2,440
OpenAlex ID: W4403117676