# Mechanisms of Barium Sulfate Dissolution through the Lens of Kinetic Monte Carlo Simulations

## 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.

## Key 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
found that material flux oscillates quasiperiodically over time, indicating
the presence of deterministic and stochastic components. This raises
the question of whether it can be predicted in principle. Our observations
cover the mechanistic and kinetic behavior of the Barite-water system
and can be applied to studies of other solid–liquid interfaces.