ChemistryLab.jl: Numerical laboratory for computational chemistry

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Authors: Barthélémy, Jean-François, Soive, Anthony
Cited by: 0

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