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. In erosion environments, NASH demonstrates superior compressive strength and erosion resistance compared to hydration products of ordinary Portland cement. However, the underlying erosion resistance mechanism of NASH under such conditions remains unclear. Therefore, this study employs molecular dynamics research methodology to investigate the alteration in performance and deterioration mechanism of NASH in erosive environments. The findings reveal that in Na₂SO₄ solution, the infiltration of H₂O molecules and Na⁺ ions into the three-dimensional mesh structure of NASH results in slight expansion and reduced tensile strength. Although H₂O intrusion induces hydrolysis of the three-dimensional skeleton, the adsorption sites within NASH possess the capability to capture externally introduced Na⁺ ions. During tensile loading, Na⁺ ions can interact with reactive oxygen species produced through stretching or H₂O molecule-induced decomposition of the internal framework, facilitating the repair of fractured structures. Consequently, this process partially alleviates tensile rupture, modifies the fracture damage mode, enhances overall toughness, and improves resistance against sulfate attack.