Reaktoro is an open‑source C++ library with Python bindings that computes chemical equilibrium and kinetic reactions for aqueous, gaseous, and solid phases. It supports customizable thermodynamic databases, modular system definitions, and can be coupled to external simulators for geochemistry, combustion, and materials‑science applications.
Funding
Funding not disclosed
Founders
Product
Problem
Researchers and engineers often lack a unified, extensible tool for calculating chemical equilibrium and kinetic reactions across diverse domains such as geochemistry, combustion, and materials science. Existing software can be proprietary, hard‑to‑extend, or limited to specific reaction types, making it difficult to integrate with custom workflows or external simulators.
Solution
Reaktoro is an open‑source computational framework written in C++ with Python bindings that delivers a flexible, modular environment for simulating chemically reactive processes. It provides robust algorithms for both chemical equilibrium and kinetic calculations, supporting a wide range of phases (aqueous, gaseous, mineral) and activity models. Users can construct custom thermodynamic databases in YAML or via the Python API, and apply advanced models such as Palandri‑Kharaka for mineral kinetics. The library is designed for easy coupling with external reservoir simulators or reactive‑transport codes, enabling multi‑scale modeling from pore‑scale to field‑scale. Comprehensive documentation, tutorials, and an API reference accelerate adoption and integration into existing research pipelines.
Target Audience
Primary users are scientists and engineers in academia or industry who model geochemical systems, combustion processes, mineral dissolution/precipitation, carbon storage, cement hydration, or any application requiring rigorous chemical equilibrium and kinetic analysis.
Features
- Core C++ engine with Python bindings for high‑performance calculations and seamless scripting.
- Modular chemical system definition allowing arbitrary combinations of aqueous, gaseous, and solid phases.
- Built‑in support for multiple thermodynamic databases (e.g., Nasa, Phreeqc) and user‑defined YAML databases.
- Equilibrium solver with constraint handling, fixed pH, fugacity, volume, and custom element/charge balances.
- Kinetic module featuring standard models (Palandri‑Kharaka, Vant Hoff) and user‑specified rate laws.
- API for coupling to external simulators (reservoir, reactive‑transport) and for custom material definitions.
- Extensive tutorial suite covering basics, equilibrium, kinetics, and advanced database creation.
- Open‑source MIT license ensuring free use, modification, and distribution.