Welcome to the documentation for Reaktoro, an open source computational framework developed in C++ and Python to simulate chemically reactive processes.
Reaktoro has been designed from the ground up to be a flexible and extensible computational modeling framework for simulating chemical reactions. Reaktoro's algorithms for chemical equilibrium and chemical kinetics calculations can be applied in a wide variety of modeling applications, from geochemical modeling of water-gas-rock systems to modeling the combustion of energetic materials.
Examples of specific and broad applications that Reaktoro can be useful for include, but are not limited to:
- speciation calculations in aqueous electrolyte solutions, seawater, groundwater
- dissolution of gas in aqueous solutions
- mineral dissolution and precipitation in aqueous solutions
- mixing of aqueous and/or gaseous solutions
- evaporation processes
- ion exchange processes
- kinetically controlled reactions (e.g., mineral, aqueous, gaseous reactions)
- adiabatic flame temperatures at constant pressure or volume
- thermodynamic modeling of cement hydration and corrosion in concrete
- ore formation processes
- hydrometallurgical process
- fluid-rock chemical reactions in geothermal energy systems
- scaling in wells due to mineral precipitation
- carbon storage in geological media via solubility and mineral trapping mechanisms
- geological disposal of radioactive waste
Reaktoro can also be coupled with other software (e.g. reservoir simulators) to model even more complex processes such as:
- reactive transport in porous media at pore or reservoir scale
- reactive fluid flow for combustion modeling
For large-scale modeling applications where millions to billions of chemical equilibrium and/or chemical kinetics calculations are required, Reaktoro offers accelerated on-demand machine learning (ODML) solvers that can speed up chemical reaction calculations by one to three orders of magnitude as demonstrated in {cite:t}Leal2017b, {cite:t}Leal2020 and {cite:t}Kyas2022.