Study of Factors Affecting BaSO₄ Scaling Based on Diffusion Coefficients and Radial Distribution Function in Molecular Dynamics

ABSTRACT BaSO 4 scaling is a significant problem in industrial applications, driven by several factors, including temperature, ion concentration, and pressure. In this study, molecular dynamic simulations are employed to investigate the impact of these factors, particularly focusing on the diffusion coefficient, mean square displacement, and radial distribution function at the atomic level. Our results indicate that temperature is the dominant factor influencing BaSO 4 scaling, with an increase in temperature accelerating the scaling process. Although ion concentration and pressure also contribute to scaling, their effects are comparatively less pronounced. The presence of calcium sulfate (CaSO 4 ) and iron (Fe 2 O 3 ) further promotes BaSO 4 scaling through interactions with sulfate ions. The O(2p) orbitals of sulfate ions play a crucial role in the adsorption and scaling processes. This study provides a atomic‐level understanding of BaSO 4 scaling and suggests strategies to mitigate scaling, including controlling temperature, ion concentration, and surface interactions.