2020
DOI: 10.1080/08927022.2020.1807543
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Reactive molecular dynamics simulation on the structure characteristics and tensile properties of calcium silicate hydrate at various temperatures and strain rates

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Cited by 19 publications
(4 citation statements)
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“…Ob atom is connected to two Si atoms and simultaneously attracted from different Si atoms, so the Si-Ob bond is the longest. This is very close to the average Si-O bond length of 1.641 Å simulated by Zhou [25] at room temperature and 1.64 Å obtained by the experiment [26]. The fluctuation peak between the Si-O bonds is due to the slight change in the Si-O bond length of C-S-H after adsorption of the water molecules after the energy minimisation.…”
Section: Chemical Bond Analysissupporting
confidence: 87%
“…Ob atom is connected to two Si atoms and simultaneously attracted from different Si atoms, so the Si-Ob bond is the longest. This is very close to the average Si-O bond length of 1.641 Å simulated by Zhou [25] at room temperature and 1.64 Å obtained by the experiment [26]. The fluctuation peak between the Si-O bonds is due to the slight change in the Si-O bond length of C-S-H after adsorption of the water molecules after the energy minimisation.…”
Section: Chemical Bond Analysissupporting
confidence: 87%
“…[26][27][28][29] Furthermore, its application in high-temperature studies of cementitious materials, silica-based cement composites, and other related systems has had good results. 19,[30][31][32][33][34] The core of ReaxFF is the bond-level expression, which defines the interactions between atoms as a function of bond order, and the energy expression for the reaction force field is calculated by means of a complex function as detailed in eqn (1) and Table 1: 35,36…”
Section: Reactive Force Fieldmentioning
confidence: 99%
“…The majority of MD simulations on CSH in low-temperature settings have mainly concentrated on the mechanical, structural, and dynamic features of the gel material itself. To investigate the tensile performance and structural attributes of CSH at low temperatures and within different strain rate ranges, Zhou et al 30 employed simulations of reactive molecular dynamics. The findings show that mechanical characteristics decline linearly with increasing temperatures and nonlinearly with increasing strain rates.…”
Section: Introductionmentioning
confidence: 99%