Ab initio mechanism revealing for tricalcium silicate dissolution

Yunjian Li; Hui Pan; Qing Liu; Xing Ming; Zongjin Li

doi:10.1038/s41467-022-28932-2

Nature Communications (Mar 2022)

Ab initio mechanism revealing for tricalcium silicate dissolution

Yunjian Li,
Hui Pan,
Qing Liu,
Xing Ming,
Zongjin Li

Affiliations

Yunjian Li: Institute of Applied Physics and Materials Engineering, University of Macau
Hui Pan: Institute of Applied Physics and Materials Engineering, University of Macau
Qing Liu: Institute of Applied Physics and Materials Engineering, University of Macau
Xing Ming: Institute of Applied Physics and Materials Engineering, University of Macau
Zongjin Li: Institute of Applied Physics and Materials Engineering, University of Macau

DOI: https://doi.org/10.1038/s41467-022-28932-2
Journal volume & issue: Vol. 13, no. 1
pp. 1 – 10

Abstract

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Dissolution of minerals in water is ubiquitous in nature, its mechanism at the atomic level still under debate. Here, the authors investigate the dissolution mechanism of tricalcium silicate at early stage by ab initio molecular dynamics and metadynamics simulations.

Published in Nature Communications

ISSN: 2041-1723 (Online)
Publisher: Nature Portfolio
Country of publisher: United Kingdom
LCC subjects: Science
Website: https://www.nature.com/ncomms/

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