期刊
MATERIALS
卷 12, 期 9, 页码 -出版社
MDPI
DOI: 10.3390/ma12091514
关键词
cement hydration; dissolution of C3S; alite; free energy surfaces; surface properties; molecular dynamics simulation; ReaxFF; metadynamics
类别
资金
- Doctoral Scholarship program [04/2017-04/2019]
- Graduate Academy, University of Kassel, Germany
Early hydration of tricalcium silicate ( C3S) has received great attention over the years due to the increased use of composite cement with a reduced number of clinker phases, especially the addition of what should be very reactive C3S to guarantee early strength. Although many mechanisms have been proposed, the dissolution of polygonal C3S at the material interface is not yet fully understood. Over the last decade, computational methods have been developed to describe the reaction in the cementitious system. This paper proposes an atomistic insight into the early hydration and the dissolution mechanism of calcium from di ff erent crystalline planes of C3S using reactive force field ( ReaxFF) combined with metadynamics ( metaD). The reactivity and thermodynamic stability of di ff erent crystal planes were calculated from the dissolution profile of calcium during hydration at 298 K. The simulation results, clearly describe the higher reactivity of ( 011), ( 011), ( 100), and 100 surfaces of C3S due to the strong interaction with the water, whereas, the dissolution profile explains the lower reactivity of ( 110), ( 110), ( 010) and the e ff ect of water tessellation on the ( 001), ( 010) planes.
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