This project basically calculated the mean activity coefficients of electrolytes in water–methanol mixtures with arbitrary percentage of methanol from 0 to 100%. This mathematical model has only 3 empirical parameters to fit the experimental data of NaF, NaCl, and NaBr, for example, in pure-water solutions. It then uses another 3 parameters to calculate the activities of these salts in mixed-solvent solutions for any percentage of methanol. Values of these parameters show mathematical or physical meaning of ionic activities under variable mixing condition and salt concentration. The numerical algorithms and scientific computational programs of this project will also be uploaded to GitHub, all of codes of the algorithm are accessible for verification and further development.
Mathematical Modeling Applied to the Chemical Activity Coefficient with Mixed-Solvent and the Fitting of Experimental Data
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Sustainable Development Goals
Abstract/Objectives
The chemical activity coefficient is very important for the balance of biological systems. In industrial process, the chemical activity coefficient of the raw material is accurately controlled, then it will be a key to improve the performance of the coating. Therefore, scholars in different scientific fields have been paying close attention to the research progress of chemical activity coefficients for a long time. This research project will mainly use the Poisson-Bikerman theory to derive a chemical activity coefficient formula with mixed-type. Further, we will predict the experimental data of the electrolyte in the mixed-solvent by calculating the adjustment parameters obtained from the pure solvent data, and compare the difference between the predicted results and the fitted data.
Results/Contributions
Keywords
Mixed-solventsElectrochemistryThermodynamic propertyElectrolyte solutionChemical activity coefficient
Contact Information
李金龍
chinlungli@mx.nthu.edu.tw