期刊
CEMENT AND CONCRETE RESEARCH
卷 52, 期 -, 页码 123-130出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.cemconres.2013.05.009
关键词
Calcium-silicate-hydrates; C/S ratio; Hydrogen bonding; Mechanical properties; Bond order (BO)
资金
- US NSF [CMMI-1068528]
- UMKC by the U.S. DOE [DE-FG02-84DR45170]
- NETL [DE-FE0004007]
- Office of Science of DOE [DE-AC03-76SF00098]
- Directorate For Engineering
- Div Of Civil, Mechanical, & Manufact Inn [1068528] Funding Source: National Science Foundation
Atomic scale properties of calcium silicate hydrate (CSH), the main binding phase of hardened Portland cement, are not well understood. Over a century of intense research has identified almost 50 different crystalline CSH minerals which are mainly categorized by their Ca/Si ratio. The electronic structure and interatomic bonding in four major CSH crystalline phases with structures close to those found in hardened cement are investigated via ab initio methods. Our result reveals the critical role of hydrogen bonding and importance of specifying precise locations for water molecules. Quantitative analysis of contributions from different bond types to the overall cohesion shows that while the Si-O covalent bonds dominate, the hydrogen bonding and Ca-O bonding are also very significant. Calculated results reveal the correlation between bond topology and interlayer cohesion. The overall bond order density (BOO) is found to be a more critical measure than the Ca/Si ratio in classifying different CSH crystals. (C) 2013 Elsevier Ltd. All rights reserved.
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