Reaktoro – framework for modelling chemically reactive systems

Reaktoro is a computational framework for modelling chemically reactive systems. It provides tools for chemical equilibrium and kinetic calculations and is designed for applications spanning chemical engineering, geochemistry, environmental modelling and related scientific disciplines.

Users define a chemical system containing the phases and species relevant to a problem and then impose thermodynamic or chemical conditions. Reaktoro’s numerical algorithms calculate equilibrium states subject to those constraints. Systems can contain multiple phases and large numbers of chemical species without fixed limits imposed by the modelling interface.

The framework supports several sources of thermochemical data, including PHREEQC, SUPCRT, SUPCRTBL, NASA and ThermoFun databases. This allows calculations to use thermodynamic descriptions appropriate to different classes of chemical systems.

Reaktoro also supports chemical kinetics, enabling reaction rates and time-dependent chemical evolution to be modelled rather than assuming that every reaction instantly reaches equilibrium. Equilibrium and kinetic capabilities can therefore be used together when modelling systems containing both equilibrium-controlled and kinetically controlled processes.

Automatic differentiation is used internally to calculate derivatives with respect to variables and parameters. This helps support its numerical algorithms and makes the framework useful in more complex modelling and optimisation workflows.

This is free and open source software.

Key Features

• Calculates chemical equilibrium for multiphase and multicomponent systems.
• Supports kinetic modelling of chemically reactive systems.
• Works with PHREEQC, SUPCRT, SUPCRTBL, NASA and ThermoFun thermochemical data.
• Supports general chemical constraints and systems containing many phases and species.
• Uses automatic differentiation for derivatives required by numerical calculations.

Website: github.com/reaktoro/reaktoro
Support:
Developer: Allan Leal
License: GNU Lesser General Public License v2.1

Reaktoro is written in C++ with Python bindings. Learn C++ with our recommended free books and free tutorials.

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