期刊
CEMENT AND CONCRETE RESEARCH
卷 124, 期 -, 页码 -出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.cemconres.2019.105836
关键词
Molecular dynamics; Quasi-static loading; Uniaxial deformation; Triaxial deformation; Hydrogen bond lifetime
Ettringite is an naturally occurring mineral as well as is formed as an intermediate product during cement curing. A comprehensive molecular deformation study of the material has been presented in this study. The molecular deformation of the material for quasistatic uniaxial tension and compression (along different directions) along with triaxial tension and compression demonstrate that the SO4 molecules lose periodicity much faster compared to the [Ca-3[Al(OH)(6)]center dot 12H(2)O](3+) columnar structure thereby accounting for the drop in the stress-strain plots. The role of confined water molecules within the molecule has also been investigated in details in this study.
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