History, Algorithms, Model Uncertainty, and Common Pitfalls of Traditional SCM Fitting Procedures Available to Purchase

High quality experimental data, realistic, and spectroscopically confirmed surface species with ascertained stoichiometries are state-of-the-art for deriving thermodynamic constants for surface complexation models (SCMs) of well-defined surfaces. As these models manage to capture more and more physical details, protonation and ion affinity constants approach towards reliable thermodynamic parameters. From the early 1960s where “trial and error” as well as graphical approaches were the only available options for model calibration, to the introduction of numerical fitting software as well as shell optimizers, the world of surface complexation modeling underwent spectacular developments, one of the latest being the introduction and application of...