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Molecular dynamics study on mechanical properties of C-S-H composites
Xianfeng Wang,Peng Wei,Rui Han,Wei Xie,Taoran Li,Dawang Li,Yonggang Peng,Zhen Chen,Feng Xing 한양대학교 세라믹연구소 2019 Journal of Ceramic Processing Research Vol.20 No.S1
In this paper, the mechanical properties of calcium silicate hydrate gel (C-S-H) are investigated with molecular dynamics (MD)simulations, in which the Tobermorite 9Å, Tobermorite 11Å, Tobermorite 14Å and Jennite crystals are treated as fundamentalmodels of the C-S-H nanostructure. The initial structures of the crystal models are firstly preprocessed and optimized, andthen are simulated in the canonical (NVT) ensemble conditions. The orthotropic elastic constants of the C-S-H nanostructureare determined and used to derive the bulk and shear moduli via the Voigt-Reuss-Hill method. The self-consistent, Mori-Tanaka, and Voigt methods are employed to compute the mechanical properties of various mixtures of C-S-H composites withdifferent porosities. The simulated results are found to be in a reasonable agreement with those obtained from nanoindentationtests, while the result obtained from the Mori-Tanaka method appears to be the closest to the experimental one. It could also be observed that the mechanical properties of C-S-H vary within a certain range as the porosity and proportionsof the components change.