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- 저자 : Zhao Yawei (검색결과 2 건)
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CO2 Adsorption on the B12N12 Nanocage Encapsulated with Alkali Metals: A Density Functional Study
Haiyan Zhu,Qiyan Zhang,Qinfu Zhao,He Zhao,Yifan Feng,Bingbing Suo,Huixian Han,Qi Song,Yawei Li,Wenli Zou,Haiyan Zhu 성균관대학교(자연과학캠퍼스) 성균나노과학기술원 2019 NANO Vol.14 No.3
Density functional theory (DFT) calculations have been carried out to study the capacity of the B12N12 nanocage encapsulated with alkali metals (Li, Na, K) for the CO2 adsorption and activation. It is found that after encapsulating alkali metals, the alkali metal atoms are closer to one side of clusters instead of exactly lying at the center, and a considerable charge transfers from the inner alkali metal atoms to the B12N12 cage. Besides, the HOMO–LUMO gap (HLG) values of Li@B12N12, Na@B12N12 and K@B12N12 are decreased to about 6 eV, being much smaller than that of the pristine B12N12. Although the geometry structure parameters and the energy differences of M06-2X are slightly different from the ones of ωB97X-D, some identical results of two kinds of functional can be obtained. CO2 can be adsorbed chemically and physically on majority bonds of all the clusters, except for some bonds with large change in bond length and bond indices. The encapsulation of alkali-metal atoms may enhance the physical and chemical adsorption of CO2 on the surface of the clusters, in which Na@B12N12 and K@B12N12 are the most powerful physical and chemical adsorbent for CO2, respectively.
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Computer Simulation of Metal Surface Micro-Crack Inspection Using Pulsed Laser Thermography
Tang Qingju,Bu Chiwu,Liu Yuanlin,Yu Fengyun,Zhao Yawei 보안공학연구지원센터 2016 International Journal of Multimedia and Ubiquitous Vol.11 No.3
Surface micro cracks are easy to produce in the preparation and service process of metal material, which impacts on the safe operation of metal components. Pulsed laser spot excitation and infrared thermal imaging technology are combined to detect metal surface micro-cracks. The working principle of laser infrared thermal imaging detection technology was described. The three dimensional heat conduction model of pulsed laser excitation flux transfer in metal plate was established, and calculated using finite element method (FEM). The results showed that, thermal flow in the image is a “D” shape. There are temperature differences between the sound regions and defective regions, and the defects experiences the process of obscure, gradually clear, and gradually obscure. Pulsed infrared thermography sequence was processed by polynomial fitting method, and the coefficient images effectively improve the contrast between defective and non-defective areas, which is beneficial to the determination and of recognition micro cracks.
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