The distribution of Fe and the adsorption of NH3 in H-[Fe]MOR （mordenite） were investigated using dispersion corrected density functional theory （DFT-D2）.Based on the results,it can be found that the most favorabl...The distribution of Fe and the adsorption of NH3 in H-[Fe]MOR （mordenite） were investigated using dispersion corrected density functional theory （DFT-D2）.Based on the results,it can be found that the most favorable site for the distribution of Fe is T1O6,followed by T2O5,T4O2 and T3O1,and energy differences for Fe in different T sites are less than 0.09 eV,indicating that Fe atoms may distribute in all kinds of T sites in MOR.In addition,the adsorption energies for NH3 at each crystallographic position of H-[Fe]MOR were also determined.Finally,it can be concluded that the Br（o）nsted acid site at T2O5 is stronger than the other acid sites,and the adsorption of NH3 on Br（o）nsted acid sites is more stable than on Lewis acid sites.展开更多
Density functional theory calculations corrected by on-site Coulomb interactions were carried out o study the structures of polar CeO2 （100） surfaces as well as activities during catalytic CO oxidation. The stabilit...Density functional theory calculations corrected by on-site Coulomb interactions were carried out o study the structures of polar CeO2 （100） surfaces as well as activities during catalytic CO oxidation. The stabilities of various CeO2 （100） termination structures are discussed, and calculated energetics are presented. The most stable Ce〇2 （100） surface was obtained by removing half the outermost full layer of oxygen and the surface stability was found to decrease as the exposed oxygen concentration was increased. Assessing the reaction pathways leading to different final products during CO oxidation over the most stable CeO2 （100） surface, we determined that the formation of carbonate species competed with CO2 desorption. However, during CO oxidation on the less stable CeO2 （100） surfaces having more exposed oxygen, the CO is evidently able to react with surface oxygen, leading to CO2 formation and desorption. The calculation results and electronic analyses reported herein also indicate that the characteristic Ce 4/ orbitals are directly involved in deter-mining the surface stabilities and reactivities.展开更多
The unsteady cavitation evolution around the Clark-Y hydrofoil is investigated in this paper, by using an improved filter-base model（FBM） with the density correction method（DCM）. To improve the prediction accuracy...The unsteady cavitation evolution around the Clark-Y hydrofoil is investigated in this paper, by using an improved filter-base model（FBM） with the density correction method（DCM）. To improve the prediction accuracy, the filter scale is adjusted based on the grid size. The numerical results show that a small filter scale is crucial for the unsteady simulations of the cavity shedding flow. The hybrid method that combines the FBM and the DCM could help to limit the overprediction of the turbulent viscosity in the cavitation region on the wall of the hydrofoil and in the wake. The large value of the maximum density ratio ρ1 /ρv, clip promotes the mass transfer rate between the liquid phase and the vapor phase, which results in a large sheet cavity length and the vapor fraction rise inside the cavity. The cavity patterns predicted by the improved method are verified by the experimental visualizations. The time-average lift, the drag coefficient and the primary oscillating frequency St for the cavitation number σ= 0.8, the angle of attack, α= 8°, at a Reynolds number Re= 7×10^5 are 0.735, 0.115 and 0.183, respectively, and the predicted errors are 3.29%, 3.36% and 8.93%. The typical three stages in one revolution are well-captured, including the initiation of the sheet/attached cavity, the growth toward the trailing edge（TE） with the development of the re-entrant jet flow, and the large scale cloud cavity shedding. It is observed that the cloud cavity shedding flow induces the vortex pairs of the TE vortices in the wake and the shedding vortices. The positive vorticity vortex of the re-entrant jet and the TE vortices interacts and merges with the negative vorticity vortex of the leading edge（LE） cavity to produce the shedding flow.展开更多
The present paper studies the ventilated cavitation over a NACA0015 hydrofoil by numerical methods. The corresponding cavity evolutions are obtained at three ventilation rates by using the level set method. To depict ...The present paper studies the ventilated cavitation over a NACA0015 hydrofoil by numerical methods. The corresponding cavity evolutions are obtained at three ventilation rates by using the level set method. To depict the complicated turbulent flow structure, the filter-based density corrected model（FBDCM） and the modified partially-averaged Navier-Stokes（MPANS） model are applied in the present numerical analyses. It is indicated that the predicted results of the cavitation shedding dynamics by both turbulence models agree fairly well with the experimental data. It is also noted that the shedding frequency and the super cavity length predicted by the MPANS method are closer to the experiment data as compared to that predicted by the FBDCM model. The simulation results show that in the ventilated cavitation, the vapor cavity and the air cavity have the same shedding frequency. As the ventilated rate increases, the vapor cavity is depressed rapidly. The cavitation-vortex interaction in the ventilated cavitation is studied based on the vorticity transport equation（VTE） and the Lagrangian coherent structure（LCS）. Those results demonstrate that the vortex dilatation and baroclinic torque terms are highly dependent on the evolution of the cavitation. In addition, from the LCSs and the tracer particles in the flow field, one may see the process from the attached cavity to the cloud cavity.展开更多
基金Computational Chemistry Laboratory of School of Chemical Engineering and EnvironmentNatural Science Foundationof Shanxi Province(No.2009011014)Shenzhen Strategic Emerging Industries Special Fund Program of China(No.GGJS20120619101655715)
文摘The distribution of Fe and the adsorption of NH3 in H-[Fe]MOR （mordenite） were investigated using dispersion corrected density functional theory （DFT-D2）.Based on the results,it can be found that the most favorable site for the distribution of Fe is T1O6,followed by T2O5,T4O2 and T3O1,and energy differences for Fe in different T sites are less than 0.09 eV,indicating that Fe atoms may distribute in all kinds of T sites in MOR.In addition,the adsorption energies for NH3 at each crystallographic position of H-[Fe]MOR were also determined.Finally,it can be concluded that the Br（o）nsted acid site at T2O5 is stronger than the other acid sites,and the adsorption of NH3 on Br（o）nsted acid sites is more stable than on Lewis acid sites.
基金supported the National Natural Science Foundation of China(21421004,21573067)~~
文摘Density functional theory calculations corrected by on-site Coulomb interactions were carried out o study the structures of polar CeO2 （100） surfaces as well as activities during catalytic CO oxidation. The stabilities of various CeO2 （100） termination structures are discussed, and calculated energetics are presented. The most stable Ce〇2 （100） surface was obtained by removing half the outermost full layer of oxygen and the surface stability was found to decrease as the exposed oxygen concentration was increased. Assessing the reaction pathways leading to different final products during CO oxidation over the most stable CeO2 （100） surface, we determined that the formation of carbonate species competed with CO2 desorption. However, during CO oxidation on the less stable CeO2 （100） surfaces having more exposed oxygen, the CO is evidently able to react with surface oxygen, leading to CO2 formation and desorption. The calculation results and electronic analyses reported herein also indicate that the characteristic Ce 4/ orbitals are directly involved in deter-mining the surface stabilities and reactivities.
基金Project supported by the National Natural Science Foun-dation of China(Grant Nos.51479083,51579118)the Key Re-search and Development Project of Jiangsu Province(Grant No.BE2015001-3)
文摘The unsteady cavitation evolution around the Clark-Y hydrofoil is investigated in this paper, by using an improved filter-base model（FBM） with the density correction method（DCM）. To improve the prediction accuracy, the filter scale is adjusted based on the grid size. The numerical results show that a small filter scale is crucial for the unsteady simulations of the cavity shedding flow. The hybrid method that combines the FBM and the DCM could help to limit the overprediction of the turbulent viscosity in the cavitation region on the wall of the hydrofoil and in the wake. The large value of the maximum density ratio ρ1 /ρv, clip promotes the mass transfer rate between the liquid phase and the vapor phase, which results in a large sheet cavity length and the vapor fraction rise inside the cavity. The cavity patterns predicted by the improved method are verified by the experimental visualizations. The time-average lift, the drag coefficient and the primary oscillating frequency St for the cavitation number σ= 0.8, the angle of attack, α= 8°, at a Reynolds number Re= 7×10^5 are 0.735, 0.115 and 0.183, respectively, and the predicted errors are 3.29%, 3.36% and 8.93%. The typical three stages in one revolution are well-captured, including the initiation of the sheet/attached cavity, the growth toward the trailing edge（TE） with the development of the re-entrant jet flow, and the large scale cloud cavity shedding. It is observed that the cloud cavity shedding flow induces the vortex pairs of the TE vortices in the wake and the shedding vortices. The positive vorticity vortex of the re-entrant jet and the TE vortices interacts and merges with the negative vorticity vortex of the leading edge（LE） cavity to produce the shedding flow.
基金Project supported by the National Natural Science Foundation of China(Grant No.51536008)
文摘The present paper studies the ventilated cavitation over a NACA0015 hydrofoil by numerical methods. The corresponding cavity evolutions are obtained at three ventilation rates by using the level set method. To depict the complicated turbulent flow structure, the filter-based density corrected model（FBDCM） and the modified partially-averaged Navier-Stokes（MPANS） model are applied in the present numerical analyses. It is indicated that the predicted results of the cavitation shedding dynamics by both turbulence models agree fairly well with the experimental data. It is also noted that the shedding frequency and the super cavity length predicted by the MPANS method are closer to the experiment data as compared to that predicted by the FBDCM model. The simulation results show that in the ventilated cavitation, the vapor cavity and the air cavity have the same shedding frequency. As the ventilated rate increases, the vapor cavity is depressed rapidly. The cavitation-vortex interaction in the ventilated cavitation is studied based on the vorticity transport equation（VTE） and the Lagrangian coherent structure（LCS）. Those results demonstrate that the vortex dilatation and baroclinic torque terms are highly dependent on the evolution of the cavitation. In addition, from the LCSs and the tracer particles in the flow field, one may see the process from the attached cavity to the cloud cavity.
