Issue |
EPL
Volume 147, Number 3, August 2024
|
|
---|---|---|
Article Number | 35002 | |
Number of page(s) | 5 | |
Section | Atomic, molecular and optical physics | |
DOI | https://doi.org/10.1209/0295-5075/ad5b84 | |
Published online | 21 August 2024 |
Stability discussion of metal carbonates in aqueous solution: Reactive force field and density functional theory
1 Nuclear Power Institute of China - 328 Changshun Avenue Section 1, Chengdu City, Sichuan Province, China
2 College of Optoelectronic Engineering, Chengdu University of Information Technology - No. 24 Block 1, Xuefu Road, Chengdu City, Sichuan Province, China
Received: 2 April 2024
Accepted: 25 June 2024
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.
© 2024 EPLA
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