Stability discussion of metal carbonates in aqueous solution: Reactive force field and density functional theory

Abstract

Abstract The nucleation and precipitation of metal carbonates occupy a crucial position in a wide array of industrial processes, environmental occurrences, and geological formations. Understanding the fundamental mechanisms underlying these processes is paramount for optimizing industrial applications and mitigating environmental impacts. In this study, we embark on an investigation utilizing reactive force field molecular dynamics simulations to delve deeply into the nucleation and precipitation process of metal carbonates. These simulations provide profound insights into the mechanisms and kinetics governing the process across diverse conditions. Additionally, through density functional theory calculations, we scrutinize the energetic and dynamical stability of highly hydrated amorphous carbonates and hydrate crystals. Our revelations offer illuminating perspectives on the intricate interplay of factors shaping nucleation and precipitation processes, serving as a foundation for future inquiries in this research field.