Understanding erosion resistance mechanisms of sodium aluminate silicate hydrate in erosion environments: a molecular dynamics study

Abstract

Sodium-aluminate-silicate-hydrate (NASH) gel, as the primary reaction product stimulated by alkali in silica-aluminum-rich minerals, influences the mechanical and durability properties of geopolymers.

Molecular dynamics simulation of the initial stage induction of alkali-activated aluminosilicate minerals

“…Subsequently, Wang et al 26 conducted MD simulations on the adsorption of heavy metal ions by geopolymers and observed that the composition of the reaction products directly affects the adsorption of radioactive nuclides, with a lower Al/Si ratio corresponding to a stronger adsorption capacity. Tang et al 27 investigated the anti-erosion mechanism of NASH, and they found that in a salt solution, the adsorption sites inside NASH were able to trap external Na + ions, which retarded the decomposition or fracture of the three-dimensional network skeleton, which resulted in good resistance to sulfate erosion. These studies have focused on the interactions of geopolymers with other substances, but there are still fewer studies on the reaction processes of alkali-activated geopolymers.…”