Predicting CaO-(MgO)-Al2O3-SiO2 glass reactivity in alkaline environments from force field molecular dynamics simulations
نویسندگان
چکیده
In this investigation, force field-based molecular dynamics (MD) simulations have been employed to generate detailed structural representations for a range of amorphous quaternary CaO-MgO-Al2O3-SiO2 (CMAS) and ternary CaO-Al2O3-SiO2 (CAS) glasses. Comparison the simulation results with select experimental X-ray neutron total scattering literature data reveals that MD-generated structures captured key features these CMAS CAS Based on representations, we developed two descriptors, specifically (i) average metal oxide dissociation energy (AMODE) (ii) self-diffusion coefficient (ASDC) all atoms at melting. Both descriptors are seen more accurately predict relative glass reactivity than commonly used degree depolymerization parameter, especially eight synthetic glasses span wide compositional range. Hence hold great promise predicting in alkaline environments from information.
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ژورنال
عنوان ژورنال: Cement and Concrete Research
سال: 2021
ISSN: ['0008-8846', '1873-3948']
DOI: https://doi.org/10.1016/j.cemconres.2021.106588