Theoretical investigation of C-(A)-S-H(I) cement hydrates

Dharmawardhana, C. C.; Misra, A.; Ching, Wai-Yim

doi:10.1016/j.conbuildmat.2018.07.004

Title: Theoretical investigation of C-(A)-S-H(I) cement hydrates

Journal Article · Mon Jul 09 00:00:00 EDT 2018 · Construction and Building Materials

DOI:https://doi.org/10.1016/j.conbuildmat.2018.07.004· OSTI ID:1543532

Dharmawardhana, C. C. ^[1]; Misra, A. ^[2];

^[1]

University of Missouri, Kansas City, MO (United States)
University of Kansas, Lawrence, KS (United States)

The atomic-level understanding of the correlation of chemical, electronic and bonding behavior to mechanical properties of complex multi-component calcium (alumino)silicate hydrates [C-(A)-S-H] (The Cement Chemist Notation heavily used in this manuscript refers to C=CaO; A=Al₂O₃; S=SiO₂; H=H₂O or –OH), which is among the main binding phases of concrete could provide a point of departure for the study of cement behavior. In this paper, models of highly ordered C-(A)-S-H(I) are proposed and investigated. These models have been optimized and constructed in close relation and guidance of relevant experiments. The focus of the work is on illuminating the effect of Al substitution on chemical and mechanical properties of highly ordered synthetic cement phases. Furthermore, we show the importance of hydrogen bonds to mechanical properties in cements. We show, for the first time, that in the absence of vacancies in Dreierketten chains, the Al substitution in bridging sites reduces the mechanical anisotropy of C-(A)-S-H(I) cement. The study also shows the average partial charge of O, H, Si of different structural units are effectively independent of the chemical environment. This finding could have profound implications upon relevant classical molecular dynamics force fields for cements and could lead to further improvements in the modeling capabilities.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); University of Missouri, Kansas City, MO (United States)

Sponsoring Organization:: USDOE Office of Science (SC); National Science Foundation (NSF)

Grant/Contract Number:: AC03-76SF00098; CMMI-1068528

OSTI ID:: 1543532

Alternate ID(s):: OSTI ID: 1702856

Journal Information:: Construction and Building Materials, Vol. 184, Issue C; ISSN 0950-0618

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 13 works

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