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- 저자 : Shiyang Sun (검색결과 3 건)
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First-principles study of dissociation processes of O2 molecular on the Al (111) surface
Shiyang Sun,Pingping Xu,Yuan Ren,Xin Tan,Geyang Li 한국물리학회 2018 Current Applied Physics Vol.18 No.12
The trajectories of adsorption and dissociation process of O2 on the Al (111) surface were studied by the spinpolarized ab initio molecular dynamics method, and the adsorption activation energy was clarified by the NEB method with hybrid functionals. Three typical dissociation trajectories were found through simulation of O2 molecule at different initial positions. When vertically approaches to the Al surface, the O2 molecule tends to rotate, and the activation energy is 0.66eV. If O2 molecule does not rotate, the activation energy will increase to 1.43 eV, and it makes the O atom enter the Al sublayer eventually. When the O2 molecules parallel approach to the Al surface, there is no activation energy, due to the huge energy released during the adsorption process.
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Analysis of Microbial Diversity in Tomato Paste Wastewater through PCR-DGGE
Shiyang Sun,Zhiguo Guo,Ruili Yang,Zhigang Sheng,Peng Cao 한국생물공학회 2013 Biotechnology and Bioprocess Engineering Vol.18 No.1
This study was conducted to evaluate the relationship between the flora and the changes in the microbial communities during tomato paste wastewater treatment. The bio-analytical techniques like Polymerase chain reaction denaturing gradient gel electrophoresis (PCR-DGGE), adenosine-triphosphate (ATP) analysis, and testing of mixed liquid and suspended solids (MLSS) were simultaneously conducted to analyze the dynamics of the microbial communities during tomato paste wastewater treatment process. The study suggests that the combined approaches of PCR-DGGE, ATP, and MLSS provided a simple and accurate method to evaluate the changes in microbial activity, microbial structure, and population size with the shift in contaminants in different treatment processes. The study also demonstrates that the structure and quantity of a microbial community are influenced by MLSS during the wastewater treatment process, which consequently determines the overall functionality of the system.
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Jia Huiling,Hu Jinbao,Chen Hao,Wu Jinxiu,Tan Xin,Sun Shiyang 한국물리학회 2022 Current Applied Physics Vol.43 No.-
Density functional theory calculations was conducted to clarify effect of fluorination on the reducibility of CeO2 polishing powder. The atomic structure and O vacancy formation energy of F-doped CeO2(111) surface were systematically calculated, and electronic structure was also analyzed to understand the calculation results. It showed that the CeO1.963(111) surface needs absorb 7.853 eV to be reduced further, so it is difficult to generate the second O vacancy (V2). After fluorination, the first O vacancy (V1) in CeO1.926F0.037(111) surface caused adjacent atoms to move significantly, and O vacancy formation energy decreased to 2.913 eV, which promoted the formation of V2. Moreover, electronic structure calculation also showed that the interaction between O2p and Ce4f5d orbits was enhanced in reduced CeO1.963(111) surface, which hindered the formation of V2. The F2p orbit in CeO1.926F0.037(111) surface moved towards the low energy level, V1 made the reduced surface stable and promoted the formation of V2.
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