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Journal of Liaoning Petrochemical University
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2018, Vol.38 No.06  Publication date:01 December 2018
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  • Theoretical Study of Alkali Metal Modified g-C3N4 and Its Influence on Nitrogen Adsorption
  • Li Qiang,Li Qing,Lü Yang,Wang Huan,Qin Yucai,Song Lijuan,Hu Shaozheng
  • 2018, 38 (06): 37-42. DOI:10.3969/j.issn.1672-6952.2018.06.007
  • Abstract ( ) PDF ( 3767KB ) ( )   
  • The effect of alkali metal modification on g-C3N4 photocatalyst was systematically studied. The density functional theory is used to explain the microscopic mechanism of different alkali metal modification on improving photocatalytic activity from the various angles of geometry and electronic structure. The results show that the binding energies of alkali metals and g-C3N4 become weaker and weaker with the increase of the number of extra-nuclear electronic layers of Li, Na, K and Rb atoms, and the influence on the structure of g-C3N4 is weaker and weaker. The electronic structure analysis shows that Li, Na, and K atoms have an activation effect on g-C3N4, and Rb atoms have a passivation effect on the surface of g-C3N4. At the same time, the adsorption of N2 molecules on M-g-C3N4 (M=Li, Na, K, Rb) is simulated, and the interaction mechanism between N2 molecules and alkali metals is understood. By analyzing the adsorption energy, structural parameters and electronic properties of N2 adsorption, it is found that the influence of Li and Na atoms on N2 adsorption is greater. The N—N bond of N2 is elongated, and the K and Rb atoms have little effect on N2. Alkali metal modified g-C3N4 is more beneficial for the adsorption of N2 molecules than pure g-C3N4, but as the atomic radius of the alkali metal increases, the adsorption capacity becomes weaker and weaker, and the electron transfer becomes less and less. That is to say, the ability of activating N2 molecule decreases in the order of Li, Na, K and Rb.
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  • 3D Numerical Simulation of Urban Buried Natural Gas Leakage
  • Shen Guangbin,Ma Guiyang,Yang Zhijian
  • 2018, 38 (06): 48-53. DOI:10.3969/j.issn.1672-6952.2018.06.009
  • Abstract ( ) PDF ( 14292KB ) ( )   
  • With the development of China's natural gas industry, the scale of natural gas pipeline transportation is also expanding, at the same time, it also brings the hidden danger of safety. The leakage accidents of urban natural gas pipeline occur frequently, which seriously affect the lives and property safety of urban residents. This paper mainly introduces the basic theory of numerical simulation and numerical simulation of the leakage of urban natural gas pipeline. Considering the influence of wind field on leakage, the variation of the wind field near the ground is analyzed, and the leakage model of the buried natural gas pipeline is established. The leakage diffusion is set in the atmospheric environment. The CFD software is selected to divide the grid and local encryption, and the steady state simulation of the wind field is carried out. After the wind field reaches the steady state, the boundary conditions of the post-processing are changed, and the leakage is simulated instantaneously. The variation law of the natural gas leakage diffusion with time is obtained, and the influence of wind speed on the leakage diffusion is analyzed quantitatively. The results show that the building has a disturbance to the wind field. During the leakage process, the gas gathers near the ground and close to the building. With the increase of wind speed, the steady-state diffusion height decreases, but the wind field has less influence on the horizontal diffusion. The greater the wind speed, the more obvious the dilution effect of the leakage gas, the smaller the dangerous area.
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