Molecular dynamics study on axial mechanical properties of calcium silicate hydrate

Abstract

The axial mechanical properties of calcium silicate hydrate during uniaxial tension or stress have been investigated by molecular dynamic simulations. Based on the classic calcium-silicate-hydrate model, the influence of calcium to silicate ratio and temperature are studied in detail. It demonstrated that calcium silicate hydrate with different Ca/Si ratio have similar stress-strain curves under uniaxial compression, but greatly difference on the uniaxial tension behaviors. The uniaxial tensile properties was affected by temperature that the strain rate in the low-temperature is higher than that in high temperature. The work in this paper reveals the mechanical properties of calcium silicate hydrate at the nanoscale and establishes the foundation explore the failure mechanism of cement or cement-based materials.

Keywords

• molecular dynamics
• calcium silicate hydrate
• axial mechanical properties
• stress-strain curves
• failure mechanism