Dr. Allan Leal, ETH Zurich
Reaktoro is a unified framework for modeling chemically reactive systems. It provides methods for chemical equilibrium and kinetic calculations for multiphase systems. Reaktoro is mainly developed in C++ for performance reasons. A Python interface is available for a more convenient and simpler use of the scientific library. Currently Reaktoro can interface with two widely used geochemical software: PHREEQC and GEMS.
- Leal, A.M.M., Kulik, D.A., Kosakowski, G., Saar, M.O. (2016). Computational methods for reactive transport modeling: An extended law of mass-action, xLMA, method for multiphase equilibrium calculations. Advances in Water Resources. doi
- Leal, A.M.M., Kulik, D.A., Saar, M.O. (2016). Enabling Gibbs energy minimization algorithms to use equilibrium constants of reactions in multiphase equilibrium calculations. Chemical Geology, 437, 170–181. doi
- Leal, A.M.M., Kulik, D.A., Kosakowski, G. (2016). Computational methods for reactive transport modeling: A Gibbs energy minimization approach for multiphase equilibrium calculations. Advances in Water Resources, 88, 231–240. doi
- Leal, A.M.M., Blunt, M.J., LaForce, T.C. (2015). A chemical kinetics algorithm for geochemical modelling. Applied Geochemistry, 55, 46–61. doi
- Leal, A.M.M., Blunt, M.J., LaForce, T.C. (2014). Efficient chemical equilibrium calculations for geochemical speciation and reactive transport modelling. Geochimica et Cosmochimica Acta, 131, 301–322. doi
- Leal, A.M.M., Blunt, M.J., LaForce, T.C. (2013). A robust and efficient numerical method for multiphase equilibrium calculations: Application to CO2-brine-rock systems at high temperatures, pressures and salinities. Advances in Water Resources, 62, Part C, 409–430. doi
Reaktoro is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version.
Reaktoro is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details.
You should have received a copy of the GNU Lesser General Public License along with Reaktoro. If not, see http://www.gnu.org/licenses/.