Reaktoro
Modeling complex chemically reactive systems governed by chemical equilibrium, kinetics, or a combination. Efficient numerical algorithms like Gibbs energy minimization and on-demand machine learning for simulations.
Features
- Equilibrium: Gibbs energy minimization
- Kinetics: reaction rate equations
- Databases: SUPCRT, PHREEQC, ThermoFun
- Applications: geochemistry, CO2 storage
Citation
Leal, A.M.M. Reaktoro: An open-source unified framework for modeling chemically reactive systems (2015). https://reaktoro.org