Mechanical properties of calcium silicate hydrate (C–S–H) at nano-scale: A molecular dynamics study

Temperature Effects on Tensile and Compressive Mechanical Behaviors of C-S-H Structure via Atomic Simulation

“…The data of the density, tensile strength, Young's modulus, and failure strain obtained from the uniaxial tension simulations of the C-S-H structure at different temperatures are shown in Table 1. Young's modulus in the present work is 27.3 GPa at 300 K, which is in good agreement with the results reported before [8]. The tensile strength gradually reduces from 1.84 GPa to 0.91 GPa with the increase of the temperature from 100 K to 500 K at Figure 3.…”

“…Moreover, Young's modulus at 300 K is about 27.3 GPa, which is quite close to the nanoindentation experiment result 29. 4 GPa by Constantinides and Ulm [12] and the simulation result 26.1 GPa obtained by Hou et al [8]. It could be found that the temperature changes have great effects on Young's modulus, which decreases from 33.3 GPa to 14.4 GPa with the increase in temperature.…”

“…The pressure in direction is not controlled during the loading process, while pressures in the other two directions remain zero. As the tensile strength in layered direction is the weakest as given by Hou et al [8], this paper mainly focuses on the temperature effect on the behavior at layered direction ( -direction) to further investigate the tensile/compressive mechanical properties of C-S-H gel at various temperatures.…”

“…According to the modeling method of Pellenq et al, Hou et al [8,9] have investigated the mechanical properties of C-S-H during the axial stretching process in three different directions using ClayFF [10] force field, as well as the influence of the contained water percentage on the mechanical properties of the C-S-H using the CSH-FF [11] force field. For Young's modulus of C-S-H, Constantinides and Ulm [12] have obtained Young's modulus of LD C-S-H and HD C-S-H by nanoindentation experiment, which are 21.7 GPa and 29.4 GPa, separately.…”

Nano- and mesoscale modeling of cement matrix

“…There are several atomistic force fields, such as the Clay force field (ClayFF) and ReaxFF, available for simulating the C-S-H gel [6,7]. Recently proposed atomistic models can reasonably predict the molecular behavior of the C-S-H gel building block at nanoscale [ 8,9]. Although, the feasible investigation scale of atomistic simulation is generally less than 10 nm due to the limited computational capacities.…”