Molecular Dynamics Modeling of Hydrated Calcium-Silicate-Hydrate (CSH) Cement Molecular Structure.

摘要

Multi-scale modeling of complex material systems requires starting from fundamental building blocks to capture the scale relevant features through associated computational models. In this paper, molecular dynamics (MD) modeling is employed to predict mechanical properties of key hydrated cement constituent calcium-silicate-hydrate (CSH) at the molecular, nanometer scale level. Due to complexity, still unknown molecular configuration of CSH, a representative configuration widely accepted in the field of mineral Jennite is employed. A detailed study on effect of increasing MD simulation cell size shows good convergence. MD experiments were conducted to study predicted mechanical properties of CSH Jennite at higher thermodynamic pressure state conditions. Static higher thermodynamic pressure state was followed by MD analysis of increasing dynamic pressure states over very short time periods to emulate shock wave propagation at the molecular scale. The associated equation of state curve (EOS) for pressure specific volume under isothermal conditions is presented and discussed.