New publication, published in the scientific journal "Applied Geochemistry". The work has been developed in the context of the SFB 1313 research project C04.
"Implementation Pitfalls for carbonate mineral dissolution – A technical note"
Authors
- Fiona J. Weiss (University of Stuttgart)
- Leon Keim (University of Stuttgart)
- Kai Wendel (University of Stuttgart, internal SFB 1313 project I-10)
- Holger Class (University of Stuttgart, SFB 1313 research project C04)
Abstract
In reactive transport modeling, an accurate understanding of reaction rates is essential; discrepancies in parameter reporting can greatly affect simulation results. This technical note identifies an issue with the reporting of rate parameters for carbonate mineral dissolution in a widely used database for reactive transport modeling based on Palandri and Kharaka (2004). Specifically, the reaction order was reported with respect to the partial pressure rather than the activity of , causing a considerable overestimation of reaction timescales. We demonstrate the implications of this error by simulating a calcite dissolution batch experiment using Reaktoro and DuMuX and comparing the results to experimental data. By adjusting the parameter to align with established literature, we demonstrate an improved fit between simulated and experimental data. Discrepancies in reaction timescales were reduced by an order of magnitude, emphasizing the importance of regular validation of simulations with experimental data.