Reaktoro — The Complete Guide: Chemical Equilibrium and Kinetics of Multiphase Systems
Reaktoro is an open-source computational framework in C++ and Python for simulating chemically reactive processes in multiphase systems — water, gases and minerals. It is used in geochemistry, water treatment, underground CO2 injection and chemical processes.
Reaktoro
Allan Leal and contributors
A C++ and Python framework for chemical equilibrium and kinetics of multiphase systems — water, gases and minerals.
Get it from the vendorWhat you get
- Chemical equilibrium — under a range of conditions and constraints.
- Custom constraints — fixed pH, fixed fugacity, charge balance and your own constraints.
- Kinetics — mineral reaction rates over time.
- Thermodynamic databases — load, inspect and create databases.
- Integration in code — as a library inside existing models and scripts.
Who it suits
Engineers and researchers comfortable working in code — there is no graphical interface. Its advantage over traditional command-line tools is that the chemical calculation can be embedded inside a larger model. It is licensed under LGPL-2.1, commercial use included.
Related tools
For classic aqueous geochemistry calculations — PHREEQC. For gas-phase kinetics, thermodynamics and combustion — Cantera. For coupled processes in porous media — OpenGeoSys.
PHREEQC
U.S. Geological Survey (USGS)
Aqueous geochemical calculations — equilibrium, dissolution, precipitation and reactive transport.
Get it from the vendor
Cantera
Cantera Developers
Chemical kinetics, thermodynamics and transport, callable from Python or MATLAB.
Get it from the vendor
OpenGeoSys
OpenGeoSys community (UFZ)
Finite element simulator for coupled thermal, hydraulic and mechanical processes in soil and rock — groundwater, geothermal, repositories.
Get it from the vendor
Clapeyron.jl
Pierre J. Walker, Hon Wa Yew, Andrés Riedemann and contributors
Equations of state in Julia — SAFT, cubic, activity and COSMO-SAC models for phase equilibria and fluid properties.
Get it from the vendorThe bottom line
Reaktoro is a powerful, flexible tool for water and mineral chemistry inside Python code — free and open, for research and engineering applications.