Reaktoro 
A unified framework for modeling chemically reactive systems
About

Publications

Below is the list of publications that contains more in-depth 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). Ultra-fast 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 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

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.