Welcome
Contents
Welcome¶
Welcome to the documentation of Reaktoro v2 for Python and C++, where we show how Reaktoro can be used for a wide variety of chemical reaction calculations.
This website is still under-construction, but you should already find it useful enough to get started with this new version of Reaktoro!
Looking for Reaktoro v1 website?
If you need to access Reaktoro v1 website, here is the link: https://reaktoro.org/v1
Examples in the tutorials not working?
This website is under active development, and many new features in Reaktoro are being developed in parallel and documented here straight away. If you installed Reaktoro before a new feature was introduced and documented here, your installed reaktoro package will not support that feature. Make sure you update the conda environment containing the reaktoro package, using either Anaconda Navigator or the following conda command:
conda activate rkt
conda update --all
assuming above you named rkt as the conda environment containing reaktoro. For installation instructions using conda, please check these instructions.
Quick Links!¶
Get Started
Tutorials
- 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
- 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
- Miscellaneous
- Advanced
- Bibliography
Applications