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 of the simulation results with select experimental X-ray and neutron total scattering and literature data reveals that the MD-generated structures have captured the key structural features of these CMAS and CAS glasses. Based on the MD-generated structural representations, we have developed two structural descriptors, specifically (i) average metal oxide dissociation energy (AMODE) and (ii) average self-diffusion coefficient (ASDC) of all the atoms at melting. Both structural descriptors are seen to more accurately predict the relative glass reactivity than the commonly used degree of depolymerization parameter, especially for the eight synthetic CAS glasses that span a wide compositional range. Hence these descriptors hold great promise for predicting CMAS and CAS glass reactivity in alkaline environments from compositional information.

在这项研究中，基于力场的分子动力学 (MD) 模拟已被用于生成一系列无定形四元 CaO-MgO-Al ₂ O ₃ -SiO ₂ (CMAS) 和三元 CaO-Al ₂ O _{3 的}详细结构表示-SiO ₂(CAS) 眼镜。将模拟结果与选定的实验 X 射线和中子总散射以及文献数据进行比较，表明 MD 生成的结构已经捕捉到了这些 CMAS 和 CAS 玻璃的关键结构特征。基于 MD 生成的结构表示，我们开发了两个结构描述符，特别是 (i) 平均金属氧化物离解能 (AMODE) 和 (ii) 熔化时所有原子的平均自扩散系数 (ASDC)。与常用的解聚度参数相比，这两种结构描述符都可以更准确地预测相对玻璃反应性，尤其是对于跨越广泛组成范围的八种合成 CAS 玻璃。