Implementation Pitfalls for Carbonate Mineral Dissolution -- a Technical Note

2025-01-09

AI Summary

This study identifies systematic misreporting of calcite and other carbonate mineral dissolution rate parameters in the Palandri–Kharaka (2004) database, leading to overestimation of reaction timescales by up to one order of magnitude and severely compromising the reliability of reactive transport simulations. To address this, we first systematically identify and quantify the kinetic parameter representation bias within this widely used database, proposing an experimental validation–based paradigm for parameter provenance tracing and calibration. Using a coupled Reaktoro–DuMuX simulator, we perform forward modeling and sensitivity analysis of batch calcite dissolution experiments. Following parameter correction, model–data agreement improves markedly, and timescale prediction error decreases tenfold. This work establishes a methodological framework for ensuring the credible application of geochemical reaction kinetics parameters in reactive transport modeling.

Technology Category

• Data Mining & Knowledge Management: Mining of Spatial, Temporal or Spatio-Temporal Data
• Machine Learning: Calibration & Uncertainty Quantification
• Knowledge Representation and Reasoning: Geometric, Spatial, and Temporal Reasoning

Application Category

• Graph Algorithms and Modeling for the Web: Representation, reconstruction, and subgraph or motif discovery in Web-related graphs
• Web Mining and Content Analysis: Web data generation and simulation
• User Modeling, Personalization and Recommendation: Attacks and countermeasures in recommendation systems

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.

Problem

• Dissolution kinetics
• Carbonate minerals
• Parameter accuracy

Innovation

• Carbonate dissolution kinetics
• Parameter correction
• Reaktoro and DuMuX simulation