Predicted structures of calcium aluminosilicate glass as a model for stone wool fiber: effects of composition and interatomic potential

Characterization of compositionally-complex aluminosilicate glass particles and fibers such as stone wool, their interfaces with water ions, is significant to a range areas regarding dissolution phenomena. Knowledge atomic level structures these critical elucidating traits. Molecular simulations can provide details, complementing experimental efforts. However, prediction the structure wool fiber has been hampered by lack suitable inter-atomic potentials. Here, two candidate potentials are evaluated for ability recover structural data calcium (CaO-Al2O3-SiO2) compositions relevant fibers. Both produce that broadly consistent data, including defect concentrations, aluminium avoidance, ring size distributions, either could basis modelling materials.