Based on the two-component relativistic effective core potential and matched basis sets cc-pwcvnz-pp （n=Q, 5）, combining the completed basis-set extrapolation of electronic correlation energy and the fourth-order po...Based on the two-component relativistic effective core potential and matched basis sets cc-pwcvnz-pp （n=Q, 5）, combining the completed basis-set extrapolation of electronic correlation energy and the fourth-order polynomial fitting technique, the bond length and spectroscopic constants of Hg2 are studied by the coupled cluster theory with spin-orbit coupling. Spin-orbit coupling is included in the post Hartree-Fock procedure, i.e., in the coupled- cluster iteration, to obtain more reliable theoretical results. The results show that our theoretical values agree with the experimental values very well and will be helpful to understand the spectral character of Hg2.展开更多
By analyzing the characteristics of low Mach number perfect gas flows, a novel Slightly Compressible Model (SCM) for low Mach number perect gas flows is derived. In view of numerical calculations, this model is proved...By analyzing the characteristics of low Mach number perfect gas flows, a novel Slightly Compressible Model (SCM) for low Mach number perect gas flows is derived. In view of numerical calculations, this model is proved very efficient, for it is kept within thep-v frame but does not have to satisfy the time consuming divergence-free condition in order to get the incompressible Navier-Stokes equation solution. Writing the equations in the form of conservation laws, we have derived the characteristic systems which are necessary for numerical calculations. A cell-centered finite-volume method with flux difference upwind-biased schemes is used for the equation solutions and a new Exact Newton Relaxation (ENR) implicit method is developed. Various computed results are presented to validate the present model. Laminar flow solutions over a circular cylinder with wake developing and vortex shedding are presented. Results for inviscid flow over a sphere are compared in excellent agreement with the exact analytic incompressible solution. Three-dimensional viscous flow solutions over sphere and prolate spheroid are also calculated and compared well with experiments and other incompressible solutions. Finally, good convergent performances are shown for sphere viscous flows.展开更多
The previous methods of figuring the numbers of chemical elements is summed up in this paper. Based on that, another two creative calculative methods are introduced as well.
A method for ranking complementary judgment matrixes with traspezoidal fuzzy numbers based on Hausdorff metric distance and fuzzy compromise decision approach is proposed. With regard to fuzzy number complementary jud...A method for ranking complementary judgment matrixes with traspezoidal fuzzy numbers based on Hausdorff metric distance and fuzzy compromise decision approach is proposed. With regard to fuzzy number complementary judgment matrixes given by a decider group whose members have various weights, the expert＇s information was aggregated first by means of simple weight average（SWA） method and Bonissone calculational method. Hence a matrix including all the experts＇ preference information was got. Then the matrix＇ column members were added up and the fuzzy evaluation values of the alternatives were got. Lastly, the Hausdorff metric distance and fuzzy compromise decision approach were used to rank the fuzzy evaluation values and then the ranking values of all the alternatives were got. Because exact numbers and triangular fuzzy numbers could all be transformed into trapezoidal fuzzy numbers, the method developed can rank complementary judgment matrixes with trapezoidal fuzzy numbers, triangular fuzzy numbers and exact numbers as well. An illustrative example is also given to verify the developed method and to demonstrate its feasibility and practicality.展开更多
Hydrogen evolution reaction(HER)has become a key factor affecting the cycling stability of aqueous Zn-ion batteries,while the corresponding fundamental issues involving HER are still unclear.Herein,the reaction mechan...Hydrogen evolution reaction(HER)has become a key factor affecting the cycling stability of aqueous Zn-ion batteries,while the corresponding fundamental issues involving HER are still unclear.Herein,the reaction mechanisms of HER on various crystalline surfaces have been investigated by first-principle calculations based on density functional theory.It is found that the Volmer step is the ratelimiting step of HER on the Zn(002)and(100)surfaces,while,the reaction rates of HER on the Zn(101),(102)and(103)surfaces are determined by the Tafel step.Moreover,the correlation between HER activity and the generalized coordination number(CN)of Zn at the surfaces has been revealed.The relatively weaker HER activity on Zn(002)surface can be attributed to the higher CN of surface Zn atom.The atomically uneven Zn(002)surface shows significantly higher HER activity than the flat Zn(002)surface as the CN of the surface Zn atom is lowered.The CN of surface Zn atom is proposed as a key descriptor of HER activity.Tuning the CN of surface Zn atom would be a vital strategy to inhibit HER on the Zn anode surface based on the presented theoretical studies.Furthermore,this work provides a theoretical basis for the in-depth understanding of HER on the Zn surface.展开更多
基金Supported by the Start-Up Funds of Xi’an Polytechnic University under Grant No BS1211the Scientific Research Program Funded by Shaanxi Provincial Education Department under Grant No 2013JK0679
文摘Based on the two-component relativistic effective core potential and matched basis sets cc-pwcvnz-pp （n=Q, 5）, combining the completed basis-set extrapolation of electronic correlation energy and the fourth-order polynomial fitting technique, the bond length and spectroscopic constants of Hg2 are studied by the coupled cluster theory with spin-orbit coupling. Spin-orbit coupling is included in the post Hartree-Fock procedure, i.e., in the coupled- cluster iteration, to obtain more reliable theoretical results. The results show that our theoretical values agree with the experimental values very well and will be helpful to understand the spectral character of Hg2.
基金The project supported by the Basic Research on Frontier Problems in Fluid and Aerodynamics in Chinathe National Natural Science Foundation of China (19772069)
文摘By analyzing the characteristics of low Mach number perfect gas flows, a novel Slightly Compressible Model (SCM) for low Mach number perect gas flows is derived. In view of numerical calculations, this model is proved very efficient, for it is kept within thep-v frame but does not have to satisfy the time consuming divergence-free condition in order to get the incompressible Navier-Stokes equation solution. Writing the equations in the form of conservation laws, we have derived the characteristic systems which are necessary for numerical calculations. A cell-centered finite-volume method with flux difference upwind-biased schemes is used for the equation solutions and a new Exact Newton Relaxation (ENR) implicit method is developed. Various computed results are presented to validate the present model. Laminar flow solutions over a circular cylinder with wake developing and vortex shedding are presented. Results for inviscid flow over a sphere are compared in excellent agreement with the exact analytic incompressible solution. Three-dimensional viscous flow solutions over sphere and prolate spheroid are also calculated and compared well with experiments and other incompressible solutions. Finally, good convergent performances are shown for sphere viscous flows.
基金This work is supported by the National Science Foundation of China （No. 20471001 and 20671001）, the Important Project of Anhui Provincial Education Department （No. ZD2007004-1）, the Specific Project for Talents of Science and Technology of Universities of Anhui Province （No. 2005hbz03） and the Key Laboratory of Environment-friendly Polymer Materials of Anhui Province.
文摘The previous methods of figuring the numbers of chemical elements is summed up in this paper. Based on that, another two creative calculative methods are introduced as well.
文摘A method for ranking complementary judgment matrixes with traspezoidal fuzzy numbers based on Hausdorff metric distance and fuzzy compromise decision approach is proposed. With regard to fuzzy number complementary judgment matrixes given by a decider group whose members have various weights, the expert＇s information was aggregated first by means of simple weight average（SWA） method and Bonissone calculational method. Hence a matrix including all the experts＇ preference information was got. Then the matrix＇ column members were added up and the fuzzy evaluation values of the alternatives were got. Lastly, the Hausdorff metric distance and fuzzy compromise decision approach were used to rank the fuzzy evaluation values and then the ranking values of all the alternatives were got. Because exact numbers and triangular fuzzy numbers could all be transformed into trapezoidal fuzzy numbers, the method developed can rank complementary judgment matrixes with trapezoidal fuzzy numbers, triangular fuzzy numbers and exact numbers as well. An illustrative example is also given to verify the developed method and to demonstrate its feasibility and practicality.
基金This work was financially supported by the National Natural Science Foundation of China(22075171)Natural Science Foundation of Shanghai(23ZR1423400)The firstprinciples calculations were supported by the High Performance Computing Center of Shanghai University.
文摘Hydrogen evolution reaction(HER)has become a key factor affecting the cycling stability of aqueous Zn-ion batteries,while the corresponding fundamental issues involving HER are still unclear.Herein,the reaction mechanisms of HER on various crystalline surfaces have been investigated by first-principle calculations based on density functional theory.It is found that the Volmer step is the ratelimiting step of HER on the Zn(002)and(100)surfaces,while,the reaction rates of HER on the Zn(101),(102)and(103)surfaces are determined by the Tafel step.Moreover,the correlation between HER activity and the generalized coordination number(CN)of Zn at the surfaces has been revealed.The relatively weaker HER activity on Zn(002)surface can be attributed to the higher CN of surface Zn atom.The atomically uneven Zn(002)surface shows significantly higher HER activity than the flat Zn(002)surface as the CN of the surface Zn atom is lowered.The CN of surface Zn atom is proposed as a key descriptor of HER activity.Tuning the CN of surface Zn atom would be a vital strategy to inhibit HER on the Zn anode surface based on the presented theoretical studies.Furthermore,this work provides a theoretical basis for the in-depth understanding of HER on the Zn surface.
