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 w...
