Kinetica.jl is the core package of the Kinetica organization, used for automated exploration and time integration of large chemical reaction networks (CRNs).
By building on packages within the Julia language's SciML organization (namely DifferentialEquations.jl, ModelingToolkit.jl and Catalyst.jl), Kinetica enables fast, adaptable CRN exploration, construction and solution under arbitrary variable simulation conditions.
Kinetica provides automated routines for guided CRN exploration, where chemical reactions are only explored if they are predicted to be relevant to the kinetics imposed by the simulation conditions. This requires repeated kinetic modelling of CRNs as they are built, which is facilitated by a discrete approximation to variable rate constant kinetics.
For information on installation, usage and development of Kinetica.jl, see the documentation.
If you use Kinetica.jl in your research, please cite the following paper:
Gilkes, J.; Storr, M.; Maurer, R. J.; Habershon, S. Predicting long timescale kinetics under variable experimental conditions with Kinetica.jl. 2024, arXiv:2403.08657. arXiv.org e-Print archive. https://arxiv.org/abs/2403.08657
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