Articles | Volume 56
https://doi.org/10.5194/adgeo-56-33-2021
https://doi.org/10.5194/adgeo-56-33-2021
05 Oct 2021
 | 05 Oct 2021

Geochemical and reactive transport modelling in R with the RedModRphree package

Marco De Lucia and Michael Kühn

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Cited articles

Appelo, C. A. J., Parkhurst, D. L., and Post, V. E. A.: Equations for calculating hydrogeochemical reactions of minerals and gases such as CO2 at high pressures and temperatures, Geochim. Cosmochim. Ac., 125, 49–67, https://doi.org/10.1016/j.gca.2013.10.003, 2013. a
Charlton, S. R. and Parkhurst, D. L.: Modules based on the geochemical model PHREEQC for use in scripting and programming languages, Comput. Geosci., 37, 1653–1663, https://doi.org/10.1016/j.cageo.2011.02.005, 2011. a, b
De Lucia, M.: RedModRphree (0.3.6), Zenodo [code], https://doi.org/10.5281/zenodo.5046427, last access: 30 September 2021. a
De Lucia, M. and Kühn, M.: Coupling R and PHREEQC: Efficient Programming of Geochemical Models, Energy Proced., 40, 464–471, https://doi.org/10.1016/j.egypro.2013.08.053, 2013. a, b
De Lucia, M. and Kühn, M.: DecTree v1.0 – chemistry speedup in reactive transport simulations: purely data-driven and physics-based surrogates, Geosci. Model Dev., 14, 4713–4730, https://doi.org/10.5194/gmd-14-4713-2021, 2021. a, b
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Short summary
RedModRphree is an R extension package to leverage the PHREEQC engine for geochemical models, providing convenience functions to efficiently setup computations and program algorithms involving geochemical models. Version 0.3.6 ships with a novel implementation of Pourbaix (potential/pH) diagram computation which considers the full speciation of the solution at each diagram point.