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Published September 28, 2026 | Version v0.27.0

ChemistryLab.jl: Numerical laboratory for computational chemistry

  • 1. Cerema, UMR MCD

Description

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 (Parrott-Killoh model, semi-adiabatic calorimetry). Initially focused on cement chemistry but applicable more broadly.

Files

MicroPoroChemoMechanics/ChemistryLab.jl-v0.27.0.zip

Files (2.9 MB)

Additional details

Related works

Is new version of
Software: 10.5281/zenodo.17756074 (DOI)