Molecular dynamics study the structure, bonding, dynamic and mechanical properties of calcium silicate hydrate with ultra-confined water: Effects of nanopore size

Degradation of thermal stability and micromechanical properties of the C–S–H phase induced by ultra-confined water at elevated temperatures

“…The obtained stress–strain curve is depicted in Fig. 2(b) which is generally consistent with previous research, 26,40,41 with possible exceptions due to differences in the initial structure and strain rate. So, the verified method was further used to perform uniaxial tension on a C–S–H model containing confined nanopore water.…”

“…21 Furthermore, the minimal differences observed in the MSD along each direction suggest that water diffusion characteristics within the nanopore exhibit isotropic behavior and can be considered quasi-two-dimensional at this stage. 41 However, the steep rise in MSD–O wx and MSD–O wy values is more pronounced at further temperature increases, with MSD–O wz remaining below 25 Å 2 . The observed discrepancy can be explained by the substrate's connectivity in the xy plane.…”

“…6(a), when the temperature is between 300 K and 900 K, the average dipole moment of the water molecules is 2.44 D. However, when the temperature increases to 1700 K, the dipole moment decreases to 2.29 D. The enhanced polarization of water molecules on the outer layer of calcium silicate is attributed to the electric field present, surpassing the self-polarization of regular liquid water. 41 Moreover, with an increase in temperature, the nanopores exhibit expansion, leading to a corresponding increase in the gap between the super pressurized water and the surface of the substrate. This, in turn, results in a reduction in the polarization of the calcium silicate and a consequent decrease in the dipole moment.…”

Identification of Chemical Bonds and Microstructure of Hydrated Tricalcium Silicate (C3S) by a Coupled Micro-Raman/BSE-EDS Evaluation

“…It is attractive to find solutions to tailor the performance of cementitious materials accurately in scientific and engineering society [ 1 , 2 , 3 ]. The development of nanotechnology provides the possibility of improving the macroscopic performance of concrete by regulating the hydration products at micro and even nano-level [ 2 , 3 , 4 , 5 ]. Tailoring material properties requires a deep understanding of the microstructure, such as the phase composition and its evolution, chemical features, morphology and etc.…”