Implementation Pitfalls for Carbonate Mineral Dissolution -- a Technical Note

TL;DR

This paper highlights the impact of incorrect rate parameter reporting on carbonate mineral dissolution simulations, demonstrating that correcting these parameters significantly improves alignment with experimental data and reaction timescale accuracy.

Contribution

It identifies a specific error in a widely used database's rate parameters for carbonate dissolution and shows how correcting this improves simulation accuracy.

Findings

Misreported parameters cause overestimation of reaction timescales.

Adjusting parameters improves simulation fit to experimental data.

Reaction timescales are reduced by an order of magnitude after correction.

Abstract

In systems with slow reaction kinetics, such as mineral dissolution processes, chemical equilibrium cannot be assumed and 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. This misrepresentation leads to a considerable overestimation of reaction timescales. Using the simulators Reaktoro and DuMuX, we simulated a simple calcite dissolution batch test and compared 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.