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| 1 | Atomistic Insights into Oxidation of Chemical Passivated Silicon(100)Surface:Reactive Molecular Dynamic Simulations显示文摘Main observation and conclusion In this paper,a series of ReaxFF molecular dynamic simulations were performed to study the oxidation of chemical passivated silicon(100)surface,which was terminated with different n-alkyl chains.The simulated results showed that the oxidant species diffuse into Si substrate through peroxy-like structures during the oxidation process.During the oxidation process,the Si-alkyl(Si-C)covalent bond was stable and there is no occurrence of decomposition of the n-alkyl chains.In addition,the existence of n-alkyl monolayers on silicon surface did not change the initial reaction pathway of the oxidation process.The simulations indicated that the chemical passivation mechanism includes two parts,one is about the Si-C covalent bond occupying the active site of the reaction on Si(100)surface,and the other is about the oxygen penetrating Si-alkyl layers.The simulations also indicated that the chemical passivation of Si-alkyl is better for longer alkyl chains,which is consistent with the experimental observation.Our results have investigated the oxidation of chemical passivated silicon(100)surface at the atom level,which is helpful to comprehend the manufacture of semiconductor devices like metal-oxide-semiconductor(MOS)devices in the experiments. | Shideng Yuan Xueyu Wang Heng Zhang Shiling Yuan | 2021 | Chinese Journal of Chemistry2021，39，4： | 0 |
| 2 | 壁面电荷对铜表面冰黏附的影响研究显示文摘在过冷水式动态冰蓄冷中,低温换热表面上的冰黏附是系统稳定运行的主要威胁。研究表明,冰和换热表面的界面区域具有一层准液体层,其厚度是影响黏附强度的主要因素。壁面荷电可能增加冰的准液体层厚度,达到降低黏附强度的作用。因此,在同一水分子体系温度(T=255 K)的不同壁面荷电条件下,进行了铜壁面上黏附冰的平衡和脱附的分子动力学模拟,得到了黏附冰的准液体层厚度以及黏附强度。结果表明,相较于壁面不带电荷的工况,壁面电荷密度Q_(static)=±0.1123 e/nm2且保持不变时,准液体层的厚度变化很小,冰的黏附强度由于壁面与水分子之间的库仑相互作用增强而增大;当铜壁面采用脉冲荷电Q_(period)=±0.1123 e/nm^(2)时,冰的准液体层厚度显著增加,黏附强度在可减小范围内减小31.9%。因此,壁面脉冲荷电是一种有效的降低冰黏附强度的方式。 | 蔡文豪 许雄文 | 2022 | 化工学报2022，73，12： | 0 |
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