Geochemical and reactive transport modelling in R with the RedModRphree package

Abstract. Advances in computing and experimental capabilities the research of water-rock-interactions require geoscientists to routinely combine laboratory data models produce new knowledge. Data science is hence a more pervasive instrument for geochemists, which turn demands flexible easy learn software adaptable their specific needs. The GNU R language programming environment has established itself as de facto standard statistics machine learning, enjoying increasing diffusion many applied scientific fields such bioinformatics, chemometrics ecological modelling. availability excellent third party extensions well its advanced graphical numerical make an ideal platform comprehensive geochemical analysis, experiment evaluation We introduce open source RedModRphree extension package, leverages interface PHREEQC simulator. aim provide user with easy-to-use, high-level program algorithms involving models: parameter calibration, error sensitivity thermodynamical database manipulation, up CPU-intensive parallel coupled reactive transport models. Among out-of-the-box features included RedModRphree, we highlight computation visualization Pourbaix (Eh-pH) diagrams using full speciation computed by implementation 1D advective supporting use surrogate replacing expensive equation-based calculations.