%0 Journal Article
%T Nanoscale investigation of the influence of water on the elastic properties of C每S每H gel by molecular simulation
%A Amir Tarighat
%A Davoud Tavakoli
%A Javad Beheshtian
%J Proceedings of the Institution of Mechanical Engineers, Part L: Journal of Materials: Design and Applications
%@ 2041-3076
%D 2019
%R 10.1177/1464420717740926
%X Calcium silicate hydrate (C每S每H) gel contains almost 50% to 70% of cement paste, which has a significant effect on the cement paste properties. An attempt is made to assess the atomistic structure of calcium silicate hydrate and the impact of water on it through molecular dynamics simulation. The most similar compositions (tobermorite 14ˋ, tobermorite 11ˋ, and jennite) are chosen and the effect of water thereof is studied. This study is presented in two phases: (1) water removal from the structure and simulating difference of water-to-calcium ratios through grand canonical Monte Carlo method. Next, the effect of water on the mechanical properties of C每S每H gel is examined through molecular dynamics method. (2) Defects in the existing molecular structures were introduced, which lead to newer Ca每Si proportions followed by the examination of the effect of water on the new structures. The obtained results revealed that as W/Ca ratio increases, the Young's modulus decreases. An increase in the Ca/Si ratio, owing to the defects in the structure, leads to the reduction in the Young's modulus
%K Calcium silicate hydrates
%K molecular simulation
%K mechanical properties
%K water influence
%U https://journals.sagepub.com/doi/full/10.1177/1464420717740926