Cong Shen, Li Lin, Mu Lan, Xisan Chen and Wan Zhao
{"title":"Stability discussion of metal carbonates in aqueous solution: Reactive force field and density functional theory","authors":"Cong Shen, Li Lin, Mu Lan, Xisan Chen and Wan Zhao","doi":"10.1209/0295-5075/ad5b84","DOIUrl":null,"url":null,"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.","PeriodicalId":11738,"journal":{"name":"EPL","volume":"58 1","pages":""},"PeriodicalIF":1.8000,"publicationDate":"2024-08-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"EPL","FirstCategoryId":"101","ListUrlMain":"https://doi.org/10.1209/0295-5075/ad5b84","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"PHYSICS, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
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.
期刊介绍:
General physics – physics of elementary particles and fields – nuclear physics – atomic, molecular and optical physics – classical areas of phenomenology – physics of gases, plasmas and electrical discharges – condensed matter – cross-disciplinary physics and related areas of science and technology.
Letters submitted to EPL should contain new results, ideas, concepts, experimental methods, theoretical treatments, including those with application potential and be of broad interest and importance to one or several sections of the physics community. The presentation should satisfy the specialist, yet remain understandable to the researchers in other fields through a suitable, clearly written introduction and conclusion (if appropriate).
EPL also publishes Comments on Letters previously published in the Journal.