ChemistryLab.jl: Numerical laboratory for computational chemistry
Abstract
Computational chemistry toolkit providing formula handling, species management, stoichiometric matrix construction, thermodynamic equilibrium via Gibbs free energy minimization, extended Debye-Hückel and Davies activity models, ideal and Redlich-Kister solid solution phases, interoperability with ThermoFun and Cemdata databases, and a kinetics module for mineral dissolution/precipitation coupled to ODE-based integration (Parrot-Killoh model, semi-adiabatic calorimetry). Initially focused on cement chemistry but applicable more broadly.
Publication details
- Journal / source
- Zenodo (CERN European Organization for Nuclear Research)
- Publication date
- 24 September 2026