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In this investigation, force field-based molecular dynamics (MD) simulationshave been employed to generate detailed structural representations for a rangeof amorphous quaternary CaO-MgO-Al2O3-SiO2 (CMAS) and ternary CaO-Al2O3-SiO2(CAS) glasses. Comparison of the simulation results with select experimentalX-ray and neutron total scattering and literature data reveals that theMD-generated structures have captured the key structural features of these CMASand CAS glasses. Based on the MD-generated structural representations, we havedeveloped two structural descriptors, specifically (i) average metal oxidedissociation energy (AMODE) and (ii) average self-diffusion coefficient (ASDC)of all the atoms at melting. Both structural descriptors are seen to moreaccurately predict the relative glass reactivity than the commonly used degreeof depolymerization parameter, especially for the eight synthetic CAS glassesthat span a wide compositional range. Hence these descriptors hold greatpromise for predicting CMAS and CAS glass reactivity in alkaline environmentsfrom compositional information.

Predicting CaO-(MgO)-Al2O3-SiO2 glass reactivity in alkaline environments from force field molecular dynamics simulations