Mechanisms of Barium Sulfate Dissolution through the Lens of Kinetic Monte Carlo Simulations
Nikolai Trofimov, Andreas Luttge, Inna Kurganskaya
TL;DR
This paper uses simulations to study how barium sulfate dissolves, revealing that the process has both predictable and random elements.
Contribution
A new parametrized Kinetic Monte Carlo model was developed to simulate barium sulfate dissolution dynamics.
Findings
Barium sulfate dissolution flux exhibits quasiperiodic oscillations.
The dissolution process contains both deterministic and stochastic components.
The model can be applied to study other solid–liquid interfaces.
Abstract
The prediction of crystalline matter dissolution kinetics is one of the main focuses in environmental science, civil engineering, chemical kinetics, synthesis, drug delivery, and other scientific and industrial fields. Our ability to predict the temporal dynamics of material fluxes is crucial for designing crystalline materials and controlling the behavior of chemical systems for various applications. The critical question is, do these dynamics have deterministic or stochastic features, or should we expect a constant, oscillatory, or completely random temporal behavior from a predefined crystalline structure? Our study is dedicated to barium sulfate (barite), which is considered one of the primary backfilling materials for nuclear waste repositories. We developed a new parametrized Kinetic Monte Carlo (kMC) model, which allows us to simulate the temporal evolution of the system. We have…
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Taxonomy
TopicsCalcium Carbonate Crystallization and Inhibition · Minerals Flotation and Separation Techniques · Crystallization and Solubility Studies