Updating the graphical materials for the new edition of the monograph on the thermodynamic modeling of processes in technogenic waters. The figures present pe-pH stability (Pourbaix) diagrams for the vanadium and zinc systems, calculated using the PHREEQC core engine. Unlike simplified "water–element" systems, these models compute the thermodynamic equilibrium of the comprehensive solution matrix, accounting for actual macrocomponent concentrations, ionic strength, and ligand competition at every point of the computational space. Utilizing multicomponent calculations allows for the analysis of physicochemical processes in real water samples, rather than simply reproducing idealized "textbook diagrams".

#Geochemistry #PHREEQC #RStats #MineWater #EnvironmentalScience #DataScience #SvystunovaGully #RedModRphree #FOSS

💧 In my geochemical research, I often go beyond pure PHREEQC and use the RedModRphree package in R.
It’s a powerful bridge between thermodynamic modeling and data analysis — allowing Pourbaix (Eh–pH) diagrams to be computed for complex, multicomponent systems with a focus on a specific element.

Here are examples of modeled speciation diagrams for vanadium, lead, and zinc, based on the same high mineralized water sample composition.
They clearly illustrate how each element behaves under changing redox and pH conditions — from soluble oxyanions to sparingly soluble solid phases.

#Geochemistry #Rstats #PHREEQC #DataScience #EnvironmentalChemistry #Hydrogeology #Redox #PourbaixDiagram #Thermodynamics #OpenScience #RedModRphree