Residential College | false |
Status | 已發表Published |
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 Publication | CEMENT AND CONCRETE RESEARCH |
ISSN | 0008-8846 |
Volume | 165Pages: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. |
Keyword | Ab Initio Molecular Dynamics Simulations Deep Neural Network Potential Dicalcium Silicate Dissolution Thermodynamics And Kinetics |
DOI | 10.1016/j.cemconres.2023.107092 |
URL | View the original |
Indexed By | SCIE |
Language | 英語English |
WOS Research Area | Construction & Building Technology ; Materials Science |
WOS Subject | Construction & Building Technology ; Materials Science, Multidisciplinary |
WOS ID | WOS:000923615100001 |
Publisher | PERGAMON-ELSEVIER SCIENCE LTD, THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND |
Scopus ID | 2-s2.0-85146148148 |
Fulltext Access | |
Citation statistics | |
Document Type | Journal article |
Collection | INSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING |
Corresponding Author | Zongjin Li |
Affiliation | 1.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 Affilication | INSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING |
Corresponding Author Affilication | University 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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