New insights into the early stage nucleation of calcium carbonate gels by reactive molecular dynamics simulations

Ling Qin; Xingtai Mao; Yifei Cui; Jiuwen Bao; Gaurav Sant; Tiefeng Chen; Peng Zhang; Xiaojian Gao; Mathieu Bauchy

doi:10.1063/5.0127240

New insights into the early stage nucleation of calcium carbonate gels by reactive molecular dynamics simulations

J Chem Phys. 2022 Dec 21;157(23):234501. doi: 10.1063/5.0127240.

Authors

Ling Qin¹, Xingtai Mao¹, Yifei Cui¹, Jiuwen Bao¹, Gaurav Sant², Tiefeng Chen³, Peng Zhang¹, Xiaojian Gao³, Mathieu Bauchy⁴

Affiliations

¹ School of Civil Engineering, Qingdao University of Technology, Qingdao 266033, China.
² Institute for Carbon Management (ICM), University of California, Los Angeles, California 90095, USA.
³ School of Civil Engineering, Harbin Institute of Technology, Harbin 150090, China.
⁴ Physics of AmoRphous and Inorganic Solids Laboratory (PARISlab), Department of Civil and Environmental Engineering, University of California, Los Angeles, California 90095, USA.

PMID: 36550033
DOI: 10.1063/5.0127240

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.

MeSH terms

Calcium Carbonate* / chemistry
Molecular Dynamics Simulation*

Substances

Calcium Carbonate