当前位置: X-MOL 学术Int. J. Appl. Glass Sci. › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
Structure of CAS glass surfaces and electrostatic contact charging behavior: A joint simulation and experimental investigation
International Journal of Applied Glass Science ( IF 2.1 ) Pub Date : 2020-05-27 , DOI: 10.1111/ijag.15794
Gabriel Agnello 1 , Liaoyuan Wang 2 , Nicholas Smith 1 , Robert Manley 1 , Alastair Cormack 2
Affiliation  

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 Qn 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 (AlC3 and AlC5) 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 AlC5. These complexes, and their variations with glass composition, appear to be closely correlated with experimental electrostatic contact charging data.

中文翻译:

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。
更新日期:2020-05-27
down
wechat
bug