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Unravelling the dissolution dynamics of silicate minerals by deep learning molecular dynamics simulation: A case of dicalcium silicate
Yunjian Li1; Hui Pan1; Zongjin Li2
2023-03-01
Source PublicationCEMENT AND CONCRETE RESEARCH
ISSN0008-8846
Volume165Pages:107092
Abstract

Quantitative analyses of the thermodynamics and kinetics of silicate minerals dissolution at atomic level are difficult currently, both experimentally and computationally. Here, we apply the deep learning, enhancing sampling molecular dynamics and density functional theory to build up a deep neural network potential with quantum mechanics accuracy, which can determine the free energy surfaces, minimum free-energy reaction pathways and kinetic rates for Ca dissolution from the water/dicalcium silicate interface at different temperatures. We find that the Ca dissolution is a spontaneous reaction and follows different minimum free-energy reaction pathways at different temperatures. The dissolution time of the five-coordinated Ca ion is on the order of hundreds of seconds at ambient temperature and increases to the order of nanoseconds after heating. The relatively slow dissolution kinetics comparing to the low free energy barriers of each elementary reaction is attributed to the multi-directional and multi-step nature of the dissolution reaction. This new atomistic insight promotes a better understanding of the dicalcium silicate and cement hydration.

KeywordAb Initio Molecular Dynamics Simulations Deep Neural Network Potential Dicalcium Silicate Dissolution Thermodynamics And Kinetics
DOI10.1016/j.cemconres.2023.107092
URLView the original
Indexed BySCIE
Language英語English
WOS Research AreaConstruction & Building Technology ; Materials Science
WOS SubjectConstruction & Building Technology ; Materials Science, Multidisciplinary
WOS IDWOS:000923615100001
PublisherPERGAMON-ELSEVIER SCIENCE LTD, THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND
Scopus ID2-s2.0-85146148148
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Document TypeJournal article
CollectionINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Corresponding AuthorZongjin Li
Affiliation1.Institute of Applied Physics and Materials Engineering, University of Macau, 999078, Macao
2.Faculty of Innovation Engineering, Macau University of Science and Technology, 999078, Macao
First Author AffilicationINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Corresponding Author AffilicationUniversity of Macau
Recommended Citation
GB/T 7714
Yunjian Li,Hui Pan,Zongjin Li. Unravelling the dissolution dynamics of silicate minerals by deep learning molecular dynamics simulation: A case of dicalcium silicate[J]. CEMENT AND CONCRETE RESEARCH, 2023, 165, 107092.
APA Yunjian Li., Hui Pan., & Zongjin Li (2023). Unravelling the dissolution dynamics of silicate minerals by deep learning molecular dynamics simulation: A case of dicalcium silicate. CEMENT AND CONCRETE RESEARCH, 165, 107092.
MLA Yunjian Li,et al."Unravelling the dissolution dynamics of silicate minerals by deep learning molecular dynamics simulation: A case of dicalcium silicate".CEMENT AND CONCRETE RESEARCH 165(2023):107092.
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