New insights into the early stage nucleation of calcium carbonate gels by reactive molecular dynamics simulations.
J Chem Phys
; 157(23): 234501, 2022 Dec 21.
Article
em En
| MEDLINE
| ID: mdl-36550033
ABSTRACT
The precipitation of calcium carbonate (CaCO3) is a key mechanism in carbon capture applications relying on mineralization. In that regard, Ca-rich cementitious binders offer a unique opportunity to act as a large-scale carbon sink by immobilizing CO2 as calcium carbonate by mineralization. However, the atomistic mechanism of calcium carbonate formation is still not fully understood. Here, we study the atomic scale nucleation mechanism of an early stage amorphous CaCO3 gel based on reactive molecular dynamics (MD) simulations. We observe that reactive MD offers a notably improved description of this reaction as compared to classical MD, which allows us to reveal new insights into the structure of amorphous calcium carbonate gels and formation kinetics thereof.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Carbonato de Cálcio
/
Simulação de Dinâmica Molecular
Idioma:
En
Ano de publicação:
2022
Tipo de documento:
Article