⚗️ Competitive Equilibrium & Solvation Suite

Implementing Rojas Hernández (UAM-I) & Baeza (UNAM) Methodologies

This repository contains advanced numerical solvers for chemical equilibria, moving beyond aqueous systems into competitive and non-aqueous environments.

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📈 Featured Case Studies

1. Hexaprotic EDTA Speciation

Rigorous calculation of the 7 species of EDTA ($H_6Y$ to $Y^{4-}$) using the polynomial expansion method.

2. Redox-Complexation in Non-Aqueous Media

Predominance Zone Diagram (DZP) for the Cu-SCN system in an Ethanol-Water mixture, accounting for solvent-induced shifts in $pK_w$ and $E^0$.

3. Ion-Exchange & Solvation Effects

Modeling Zinc(II) retention in cationic resins under competitive chloride complexation and varying solvation spheres.

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🔬 Theoretical Framework

• Trejo Córdova, Rojas Hernández, et al.: Conditional potential and DZP theory.
• Alejandro Baeza: Generalized particle exchange and non-aqueous thermodynamics.