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Effects of temperature and CO2 concentration on the early stage nucleation of calcium carbonate by reactive molecular dynamics simulations.

Authors :
Qin, Ling
Yang, Junyi
Bao, Jiuwen
Sant, Gaurav
Wang, Sheng
Zhang, Peng
Gao, Xiaojian
Wang, Hui
Yu, Qi
Niu, Ditao
Bauchy, Mathieu
Source :
Journal of Chemical Physics; 6/21/2024, Vol. 160 Issue 23, p1-13, 13p
Publication Year :
2024

Abstract

It is significant to investigate the calcium carbonate (CaCO<subscript>3</subscript>) precipitation mechanism during the carbon capture process; nevertheless, CaCO<subscript>3</subscript> precipitation is not clearly understood yet. Understanding the carbonation mechanism at the atomic level can contribute to the mineralization capture and utilization of carbon dioxide, as well as the development of new cementitious materials with high-performance. There are many factors, such as temperature and CO<subscript>2</subscript> concentration, that can influence the carbonation reaction. In order to achieve better carbonation efficiency, the reaction conditions of carbonation should be fully verified. Therefore, based on molecular dynamics simulations, this paper investigates the atomic-scale mechanism of carbonation. We investigate the effect of carbonation factors, including temperature and concentration, on the kinetics of carbonation (polymerization rate and activation energy), the early nucleation of calcium carbonate, etc. Then, we analyze the local stresses of atoms to reveal the driving force of early stage carbonate nucleation and the reasons for the evolution of polymerization rate and activation energy. Results show that the higher the calcium concentration or temperature, the higher the polymerization rate of calcium carbonate. In addition, the activation energies of the carbonation reaction increase with the decrease in calcium concentrations. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
00219606
Volume :
160
Issue :
23
Database :
Complementary Index
Journal :
Journal of Chemical Physics
Publication Type :
Academic Journal
Accession number :
178023953
Full Text :
https://doi.org/10.1063/5.0213151