Surface structures of CAS models with various Al₂O₃/CaO ratios, (80:10:10), (70:15:15), (60:20:20), and (50:25:25), have been simulated using classical MD methods. Atomistic surface structures, CN and Q_n distributions, radial distribution functions, z‐axis concentration profiles, and ring‐size distributions were employed to study the surface structures. While bridging oxygen (BO) and triclustered oxygen (TBO) surface concentrations closely mimic those observed in the bulk structures, nonbridging oxygen (NBO) concentration exhibits a nonlinear trend with composition. Surface analysis has also showed that both 3‐ and 5‐coordinated Al (Al_C3 and Al_C5) exist in the near‐surface region, with concentrations that differ from the respective bulk structures. There are enhancements in the concentrations of small (2‐ and 3‐membered) rings that are closely related with the spatial proximity of TBO to Al_C5. These complexes, and their variations with glass composition, appear to be closely correlated with experimental electrostatic contact charging data.

中文翻译：

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CAS玻璃表面的结构和静电接触充电行为：联合仿真和实验研究

具有各种Al ₂ O ₃ / CaO比（80:10:10），（70:15:15），（60:20:20）和（50:25:25）的CAS模型的表面结构使用经典的MD方法进行模拟。使用原子表面结构，CN和Q _n分布，径向分布函数，z轴浓度分布和环尺寸分布来研究表面结构。虽然桥接氧（BO）和三价氧（TBO）的表面浓度紧密模拟在本体结构中观察到的浓度，但非桥接氧（NBO）的浓度却呈现出非线性的组成趋势。表面分析还显示3和5配位的Al（Al _C3和Al _C5）存在于近地表区域，其浓度与各自的整体结构不同。小（2元和3元）环的浓度增加，这与TBO与Al _C5的空间接近度密切相关。这些配合物及其随玻璃组成的变化似乎与实验性静电接触充电数据密切相关。