Reaktoro
Reaktoro#
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 Leal et al. [2017], Leal et al. [2020] and Kyas et al. [2022].
- Basics
- Importing Reaktoro
- Loading thermodynamic databases
- Inspecting thermodynamic databases
- Defining chemical systems
- Creating chemical states
- Computing chemical properties
- Computing aqueous properties
- Computing standard thermodynamic properties of species
- Computing standard thermodynamic properties of reactions
- Specifying activity models
- Defining materials
- Chemical Equilibrium
- Chemical equilibrium: the basics
- Chemical equilibrium with constraints
- Chemical equilibrium with fixed pH
- Chemical equilibrium with fixed pH and charge balance
- Chemical equilibrium with fixed phase amount
- Chemical equilibrium with fixed fugacity
- Chemical equilibrium with fixed volume and internal energy
- Chemical equilibrium with custom constraints
- Chemical equilibrium with given element and charge amounts
- Chemical Kinetics
- Machine Learning
- Advanced
- Bibliography
- Solubility
- Geochemistry
- Carbon dioxide (COâ‚‚) dissolution in seawater
- pH-dependence on added contaminants in water
- Analysis of the Evian water
- Opening bottle with sparkling water
- Uranium (VI) speciation as a function of pH at fixed CO2 partial pressure
- The effect of limestone addition on a hydrated cement mix
- Ion exchange in dune sand and groundwater
- Extraction of exchangeable cations in dune sand
- Cation exchange competition among Na+, K+ and Ca2+
- Effect of calcite dissolution on exchangeable cations
- Geobiology
- Biomass Gasification