Project Reaktoro Framework

PROJECTS

Principal Investigator

Dr. Allan Leal, ETH Zurich

Co-Principal Investigator
Collaborators
Start date

Funding

ETH Zurich

Contact

Dr. Allan Leal


Description

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.

Under construction

Publications

  1. 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
  2. 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
  3. 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
  4. Leal, A.M.M., Blunt, M.J., LaForce, T.C. (2015). A chemical kinetics algorithm for geochemical modelling. Applied Geochemistry, 55, 46–61. doi
  5. 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
  6. 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/.