Molecular dynamics and experimental study on the adhesion mechanism of polyvinyl alcohol (PVA) fiber in alkali-activated slag/fly ash

This paper aims to study the adhesion mechanism of polyvinyl alcohol (PVA) fiber within alkali-activated slag/fly ash (AASF) matrix using molecular dynamics (MD) simulation in combination with systematic experimental characterization. The PVA C-(N-)A-S-H gel different Ca/(Si+Al) and Al/Si ratios was modeled MD simulation, related adsorption enthalpy calculated explored. experimentally attained chemical bonding energy AASF coincides well results. In both cases, enhances primarily increasing ratio gel. Additionally, indicates preferential element distributions Ca around molecule, which confirmed by detection Ca-rich interfacial transition zone (ITZ). provides further insights into formed AASF, is particularly valuable for future development PVA-based high-performance composites.