Reaktoro
A unified framework for modeling chemically reactive systems

Publications
Below is the list of publications that contains more indepth description of the computational methods implemented in Reaktoro for performing chemical equilibrium and kinetics calculations for multiphase systems.
Leal, A.M.M., Kulik, D.A., Saar, M.O. (2017). Ultrafast reactive transport simulations when chemical reactions meet machine learning: Chemical equilibrium. arXiv:1708.04825 
Leal, A.M.M., Kulik, D.A., Smith, W.R., Saar, M.O. (2017). An overview of computational methods for chemical equilibrium and kinetic calculations for geochemical and reactive transport modeling. Pure and Applied Chemistry, 89(5), 597–643. doi 
Leal, A.M.M., Kulik, D.A., Kosakowski, G., Saar, M.O. (2016) . Computational methods for reactive transport modeling: An extended law of massaction, 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 CO2brinerock systems at high temperatures, pressures and salinities. Advances in Water Resources, 62, Part C, 409–430. doi 
License
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/.
Contact
For comments and requests, send an email to allan.leal@erdw.ethz.ch.