The effects of calcium content on molecular structure and mechanical properties of sodium aluminosilicate hydrate (NASH) gels by molecular dynamics simulation

The effects of calcium content on the molecular structure and mechanical properties of sodium aluminosilicate hydrate (NASH) gels were studied by molecular dynamics simulations. NASH gels with different calcium content were constructed, followed by optimization, equilibration, and production runs of molecular dynamics simulation. Properties such as energy profile, radial distribution function (RDF), distribution of bond length and bond angle, mean square displacement (MSD), elastic modulus and density were obtained. The results indicated that with the increase of Ca/Al, average bond lengths and total energy decreased monotonically, and the distributions of bond lengths and bond angles became narrower. Results from the MSD analysis showed that diffusion degree of both Si and Al in the gels decreased with the increase of the Ca/Al ratio. Furthermore, the elastic modulus, compressive strength and density of the gel systems increased monotonically with the increase of calcium content, and the trend is consistent with experimental findings.