Reactive molecular dynamics simulation on the structure characteristics and tensile properties of calcium silicate hydrate at various temperatures and strain rates

Reactive molecular dynamics simulations are employed to explore the structural characteristics and tensile properties of calcium silicate hydrate (C-S-H) subjected to temperatures from 50 K to 700 K and strain rates from 0.008ps(-1)to 0.8ps(-1). The rising temperatures destroy the H-bond network, leading to obvious enlargement along the interlayer direction and the layered structural characteristics convert into staggered characteristics. The mechanical properties linearly decrease with an increase in temperatures and show a nonlinearly decrease with the higher strain rates. Furthermore, the strain rate has a stronger influence on the tensile strength at a higher temperature than that at a lower temperature. The effect of strain rates at various temperatures have the same pattern, which is consistent with the experiment results. The results in this paper provide the molecular-level views about the structure evolutions and mechanical behaviours of cement-based materials at low temperatures to high temperatures environments and different strain rates.