This repository contains the source code developed for Assignment 1: Aqueous Complexation in the Reactive Transport course instructed by Dr. Adedapo Awolayo at McMaster University.
This assignment focuses on the implementation of aqueous complexation calculations, including:
- Chemical species definitions
- Mass balance equations
- Charge balance considerations
- Equilibrium relationships and activity corrections
The objective is to understand how chemical equilibrium is established between ionic species in natural waters and to prepare the foundation for more advanced reactive transport simulations.
The code provided in this repository includes:
- Definition of aqueous species and reactions
- Calculation of ionic concentrations and speciation
- Iterative or numerical solution methods for achieving chemical equilibrium
It may include extensions such as:
- Charge balance adjustments
- Temperature or pH-dependent calculations
- Activity coefficient approximations (e.g., Debye-Hückel or Davies equation)