The Balise Transmission Module(BTM)unit of the on-board train control system is a crucial component.Due to its unique installation position and complex environment,this unit has a higher fault rate within the on-board...The Balise Transmission Module(BTM)unit of the on-board train control system is a crucial component.Due to its unique installation position and complex environment,this unit has a higher fault rate within the on-board train control system.To conduct fault prediction for the BTM unit based on actual fault data,this study proposes a prediction method combining reliability statistics and machine learning,and achieves the fusion of prediction results from different dimensions through multi-method interactive validation.Firstly,a method for predicting equipment fault time targeting batch equipment is introduced.This method utilizes reliability statistics to construct a model of the remaining faultless operating time distribution considering uncertainty,thereby predicting the remaining faultless operating probability of the BTM unit.Secondly,considering the complexity of the BTM unit’s fault mechanism,the small sample size of fault cases,and the potential presence of multiple fault features in fault text records,an individual-oriented fault prediction method based on Bayesian-optimized Gradient Boosting Regression Tree(Bayes-GBRT)is proposed.This method achieves better prediction results compared to linear regression algorithms and random forest regression algorithms,with an average absolute error of only 0.224 years for predicting the fault time of this type of equipment.Finally,a multi-method interactive validation approach is proposed,enabling the fusion and validation of multi-dimensional results.The results indicate that the predicted fault time and the actual fault time conform to a log-normal distribution,and the parameter estimation results are basically consistent,verifying the accuracy and effectiveness of the prediction results.The above research findings can provide technical support for the maintenance and modification of BTM units,effectively reducing maintenance costs and ensuring the safe operation of high-speed railway,thus having practical engineering value for preventive maintenance.展开更多
At present,in the high school English classroom teaching,there are still some problems,which is an obstacle to hinder the smooth development of English teaching,in this case,in order to improve the efficiency of the h...At present,in the high school English classroom teaching,there are still some problems,which is an obstacle to hinder the smooth development of English teaching,in this case,in order to improve the efficiency of the high school English teaching,the use of this method has been used which can largely improve the students’interest in learning,to build interesting class.This paper analyzes the application of interactive teaching method in English classroom teaching for reference.展开更多
The purpose of this research is to reduce requirements for decision maker (DM)to supply preference information during the interactive multiojective decisionmaking process. By introducing a concept of displaced toleran...The purpose of this research is to reduce requirements for decision maker (DM)to supply preference information during the interactive multiojective decisionmaking process. By introducing a concept of displaced tolerant value, a newalsorithm (called IDTV) is presented. It allows the DM to choose convenientways and contents of supplying necessary information according to differentconditions. A detailed dexseription of the algorithm is provided and a numericalexample is also given to illustrate the procedure described.展开更多
Extended finite element method (XFEM) implementation of the interaction integral methodology for evaluating the stress intensity factors (SIF) of the mixed-mode crack problem is presented. A discontinuous function...Extended finite element method (XFEM) implementation of the interaction integral methodology for evaluating the stress intensity factors (SIF) of the mixed-mode crack problem is presented. A discontinuous function and the near-tip asymptotic function are added to the classic finite element approximation to model the crack behavior. Two-state integral by the superposition of actual and auxiliary fields is derived to calculate the SIFs. Applications of the proposed technique to the inclined centre crack plate with inclined angle from 0° to 90° and slant edge crack plate with slant angle 45°, 67.5° and 90° are presented, and comparisons are made with closed form solutions. The results show that the proposed method is convenient, accurate and computationallv efficient.展开更多
We investigate the geometries and energies of seven electronic states X-1A1, A1B1, a-3B1, B-1A2,b-3A2, C1B2 and c-3B2 of CF2 carbene using internally contracted multireference configuration interaction methods includi...We investigate the geometries and energies of seven electronic states X-1A1, A1B1, a-3B1, B-1A2,b-3A2, C1B2 and c-3B2 of CF2 carbene using internally contracted multireference configuration interaction methods including Davidson correction (icMRCIq-Q) with different basis sets aug-cc-pVXZ (X=T, Q, 5). For the first time, the potential energy curves of electronic states of CF2 related icMRCI+Q/aug-cc-pVTZ level. The ab initio results will and dynamics of electronic states of CF2 radical. to the lowest dissociation limit are calculated at the further increase our understanding of the structures展开更多
We give a detailed examination of potential energy curves of the singlet and triplet states of CFC1 correlated with the lowest three dissociation limits. The calculations are carried out at the internally contracted m...We give a detailed examination of potential energy curves of the singlet and triplet states of CFC1 correlated with the lowest three dissociation limits. The calculations are carried out at the internally contracted multi- reference configuration interaction/cc-pV(T+d)Z level with the other two geometric parameters fixed at the state equilibrium conformation. The vertical transition energy, the oscillator strength, the main configuration and the electron transition are also investigated at the same level.展开更多
A pharmacological interaction target (PIT) method for solving the difficult problem in the separation of taxol from cephalonmanine was proposed. A two-phase extraction technique was used to carry out the PIT separatio...A pharmacological interaction target (PIT) method for solving the difficult problem in the separation of taxol from cephalonmanine was proposed. A two-phase extraction technique was used to carry out the PIT separation process. The effects of buffer, temperature and protein on the separation were investigated. Feasible disassembly conditions were also discussed. The final purity of taxol can reach 95% or higher.展开更多
The fluid-structure interaction may occur in space launch vehicles,which would lead to bad performance of vehicles,damage equipments on vehicles,or even affect astronauts' health.In this paper,analysis on dynamic beh...The fluid-structure interaction may occur in space launch vehicles,which would lead to bad performance of vehicles,damage equipments on vehicles,or even affect astronauts' health.In this paper,analysis on dynamic behavior of liquid oxygen (LOX) feeding pipe system in a large scale launch vehicle is performed,with the effect of fluid-structure interaction (FSI) taken into consideration.The pipe system is simplified as a planar FSI model with Poisson coupling and junction coupling.Numerical tests on pipes between the tank and the pump are solved by the finite volume method.Results show that restrictions weaken the interaction between axial and lateral vibrations.The reasonable results regarding frequencies and modes indicate that the FSI affects substantially the dynamic analysis,and thus highlight the usefulness of the proposed model.This study would provide a reference to the pipe test,as well as facilitate further studies on oscillation suppression.展开更多
The wave functions,energy levels and matrix elements of Yb+ions are calculated using the relativistic configuration interaction plus core polarization(RCICP)method.The static and dynamic electric dipole polarizabiliti...The wave functions,energy levels and matrix elements of Yb+ions are calculated using the relativistic configuration interaction plus core polarization(RCICP)method.The static and dynamic electric dipole polarizabilities of the ground state and low-lying excited states are determined.Then,the magic wavelengths of the magnetic sublevel 6s_(1/2,m=1/2)→5d_(3/2,m=±3/2,±1/2)and 6s_(1/2,m=1/2)→5_(d5/2,m=±5/2,±3/2,±1/2)transitions in the linearly,right-handed,and left-handed polarized light are further determined.The dependence of the magic wavelengths upon the angle between the direction of magnetic field and the direction of laser polarization is analyzed.展开更多
In this paper, we propose an interactive method for solving the multilevel linear programming problems based on the intuitionistic fuzzy set theory. Firstly, the membership function and the non-membership function are...In this paper, we propose an interactive method for solving the multilevel linear programming problems based on the intuitionistic fuzzy set theory. Firstly, the membership function and the non-membership function are introduced to describe the uncertainty of the decision makers. Secondly, a satisfactory solution is derived by updating the minimum satisfactory degrees with considerations of the overall satisfactory balance among all levels. In addition, the steps of the proposed method are given in this paper. Finally, numerical examples illustrate the feasibility of this method.展开更多
In this paper, we present a real decision support system applied to China's macroeconomic management. The structure, design and functions of the system are discussed, and the problems occurring in designing and ma...In this paper, we present a real decision support system applied to China's macroeconomic management. The structure, design and functions of the system are discussed, and the problems occurring in designing and making the system are also studied. A case study for China's petroleum price reform is given at the end of the paper.展开更多
The potential energy curves(PECs) of the first electronic excited state of S2(a^1△g) are calculated employing a multi-reference configuration interaction method with the Davidson correction in combination with a ...The potential energy curves(PECs) of the first electronic excited state of S2(a^1△g) are calculated employing a multi-reference configuration interaction method with the Davidson correction in combination with a series of correlationconsistent basis sets from Dunning: aug-cc-p VX Z(X = T, Q, 5, 6). In order to obtain PECs with high accuracy, PECs calculated with aug-cc-p V(Q, 5)Z basis sets are extrapolated to the complete basis set limit. The resulting PECs are then fitted to the analytical potential energy function(APEF) using the extended Hartree–Fock approximate correlation energy method. By utilizing the fitted APEF, accurate and reliable spectroscopic parameters are obtained, which are consistent with both experimental and theoretical results. By solving the Schr o¨dinger equation numerically with the APEFs obtained at the AV6 Z and the extrapolated AV(Q, 5)Z level of theory, we calculate the complete set of vibrational levels, classical turning points, inertial rotation and centrifugal distortion constants.展开更多
In order to improve the design level of partially embedded single piles under simultaneous axial and lateral loads, the differential solutions were deduced, in which the soil was treated as an ideal, elastic, homogene...In order to improve the design level of partially embedded single piles under simultaneous axial and lateral loads, the differential solutions were deduced, in which the soil was treated as an ideal, elastic, homogeneous, semi-infinite isotropic medium. A comparison was made between model test results and the obtained solutions to show their validity. The calculation results indicate that the horizontal displacement and bending moment of the pile increase with increases of the axial and lateral loads. The maximum horizontal displacement and bending moment decrease by 37.9% and 13.9%, respectively, when the elastic modulus of soil increases from 4 MPa to 20 MPa. The Poisson ratio of soil plays a marginal role in pile responses. There is a critical pile length under the ground, beyond which the pile behaves as though it was infinitely long. The presented solutions can make allowance for the continuous nature of soil, and if condition permits, they can approach exact ones.展开更多
Dynamics and vibration of control valves under flow-induced vibration are analyzed. Hydrodynamic load characteristics and structural response under flow-induced vibration are mainly influenced by inertia, damping, ela...Dynamics and vibration of control valves under flow-induced vibration are analyzed. Hydrodynamic load characteristics and structural response under flow-induced vibration are mainly influenced by inertia, damping, elastic, geometric characteristics and hydraulic parameters. The purpose of this work is to investigate the dynamic behavior of control valves in the response to self-excited fluid flow. An analytical and numerical method is developed to simulate the dynamic and vibrational behavior of sliding dam valves, in response to flow excitation. In order to demonstrate the effectiveness of proposed model, the simulation results are validated with experimental ones. Finally, to achieve the optimal valve geometry, numerical results for various shapes of valves are compared. Rounded valve with the least amount of flow turbulence obtains lower fluctuations and vibration amplitude compared with the flat and steep valves. Simulation results demonstrate that with the optimal design requirements of valves, vibration amplitude can be reduced by an average to 30%.展开更多
A globally accurate potential energy surface is reported for the electronic ground-state H2O+. The ab initio energies utilized to map the potential energy surface are calculated at the multireference configuration in...A globally accurate potential energy surface is reported for the electronic ground-state H2O+. The ab initio energies utilized to map the potential energy surface are calculated at the multireference configuration interaction method employing the aug-cc-pVQZ basis set and the full valence complete active space wave function as reference. In order to improve accu- racy of the resulting raw ab initio energies, they are then extrapolated to the complete basis set limit and most importantly to the full configuration-interaction limit by semiempirically correcting the dynamical correlation using the double many- body expansion-scaled external correlation method. The topographical features of the current potential energy surface were examined in detail, which agree nicely with those of other theoretical work.展开更多
The potential energy curves (PECs) of X2∑ and A2П states of the CN molecule have been calculated with the multi- reference configuration interaction method and the aug-cc-pwCVSZ basis set. Based on the PECs, all o...The potential energy curves (PECs) of X2∑ and A2П states of the CN molecule have been calculated with the multi- reference configuration interaction method and the aug-cc-pwCVSZ basis set. Based on the PECs, all of the vibrational and rotational levels of the 13C14N molecule are obtained by solving the Schrrdinger equation of the molecular nuclear motion. The spectroscopic parameters are determined by fitting the Dunham coefficients with the levels. Both the levels and the spectroscopic parameters are in good qualitative agreement with the experimental data available. The analytical potential energy functions are also deduced from the calculated PECs. The present results can provide a helpful reference for future spectroscopy experiments or dynamical calculations of the molecule.展开更多
In this work we will theoretically study the ground-state electronic structure of three-electron polygonal quantum dots by means of the configuration interaction method. Transition from a weakly correlated regime to a...In this work we will theoretically study the ground-state electronic structure of three-electron polygonal quantum dots by means of the configuration interaction method. Transition from a weakly correlated regime to a strongly correlated regime is investigated for quantum dots with hexagonal, square, and triangular geometries. Our numerical results reveal that the ground-state spin and the charge density distribution of the system are sensitive to the shape of the quantum dot.展开更多
Potential energy curves (PECs) for the ground state (X2∑+) and the four excited electronic states (A2∏, B2∏, C2∑+, 4∏) of a Bell molecule are calculated using the multi-configuration reference single and ...Potential energy curves (PECs) for the ground state (X2∑+) and the four excited electronic states (A2∏, B2∏, C2∑+, 4∏) of a Bell molecule are calculated using the multi-configuration reference single and double excited configuration interaction (MRCI) approach in combination with the aug-cc-pVTZ basis sets. The calculation covers the internuclear distance ranging from 0.07 nm to 0.70 nm, and the equilibrium bond length Re and the vertical excited energy Te are determined directly. It is evident that the X2∑+, A2∏, B2∏, C2∑+ states are bound and 4∏ is a repulsive excited state. With the potentials, all of the vibrational levels and inertial rotation constants are predicted when the rotational quantum number J is set to be equal to zero (J = 0) by numerically solving the radial SchrSdinger equation of nuclear motion. Then the spectroscopic data are obtained including the rotation coupling constant w e, the anharmonic constant WeXe, the equilibrium rotation constant Be, and the vibration-rotation coupling constant ae. These values are compared with the theoretical and experimental results currently available, showing that they are in agreement with each other.展开更多
The effect of mechanical properties of erythrocytes on the near-wall motion of platelets was numerically studied with the immersed boundary method. Cells were modeled as viscous-fluid-filled capsules surrounded by hyp...The effect of mechanical properties of erythrocytes on the near-wall motion of platelets was numerically studied with the immersed boundary method. Cells were modeled as viscous-fluid-filled capsules surrounded by hyper-elastic membranes with negligible thickness. The numerical results show that with the increase of hematocrit, the near-wall approaching of platelets is enhanced, with which platelets exhibit larger deformation and orientation angle of its near-wall tank-treading motion, and the lateral force pushing platelets to the wall is increased with larger fluctuation amplitude. Meanwhile the near-wall approaching is reduced by increasing the stiffness of erythrocytes.展开更多
基金supported by the Integrated Rail Transit Dispatch Control and Intermodal Transport Service Technology Project(Grant No.2022YFB4300500).
文摘The Balise Transmission Module(BTM)unit of the on-board train control system is a crucial component.Due to its unique installation position and complex environment,this unit has a higher fault rate within the on-board train control system.To conduct fault prediction for the BTM unit based on actual fault data,this study proposes a prediction method combining reliability statistics and machine learning,and achieves the fusion of prediction results from different dimensions through multi-method interactive validation.Firstly,a method for predicting equipment fault time targeting batch equipment is introduced.This method utilizes reliability statistics to construct a model of the remaining faultless operating time distribution considering uncertainty,thereby predicting the remaining faultless operating probability of the BTM unit.Secondly,considering the complexity of the BTM unit’s fault mechanism,the small sample size of fault cases,and the potential presence of multiple fault features in fault text records,an individual-oriented fault prediction method based on Bayesian-optimized Gradient Boosting Regression Tree(Bayes-GBRT)is proposed.This method achieves better prediction results compared to linear regression algorithms and random forest regression algorithms,with an average absolute error of only 0.224 years for predicting the fault time of this type of equipment.Finally,a multi-method interactive validation approach is proposed,enabling the fusion and validation of multi-dimensional results.The results indicate that the predicted fault time and the actual fault time conform to a log-normal distribution,and the parameter estimation results are basically consistent,verifying the accuracy and effectiveness of the prediction results.The above research findings can provide technical support for the maintenance and modification of BTM units,effectively reducing maintenance costs and ensuring the safe operation of high-speed railway,thus having practical engineering value for preventive maintenance.
文摘At present,in the high school English classroom teaching,there are still some problems,which is an obstacle to hinder the smooth development of English teaching,in this case,in order to improve the efficiency of the high school English teaching,the use of this method has been used which can largely improve the students’interest in learning,to build interesting class.This paper analyzes the application of interactive teaching method in English classroom teaching for reference.
文摘The purpose of this research is to reduce requirements for decision maker (DM)to supply preference information during the interactive multiojective decisionmaking process. By introducing a concept of displaced tolerant value, a newalsorithm (called IDTV) is presented. It allows the DM to choose convenientways and contents of supplying necessary information according to differentconditions. A detailed dexseription of the algorithm is provided and a numericalexample is also given to illustrate the procedure described.
基金Projects(41172244,41072224) supported by the National Natural Science Foundation of ChinaProject(2009GGJS-037) supported by the Foundation of Youths Key Teacher by the Henan Educational Committee,China
文摘Extended finite element method (XFEM) implementation of the interaction integral methodology for evaluating the stress intensity factors (SIF) of the mixed-mode crack problem is presented. A discontinuous function and the near-tip asymptotic function are added to the classic finite element approximation to model the crack behavior. Two-state integral by the superposition of actual and auxiliary fields is derived to calculate the SIFs. Applications of the proposed technique to the inclined centre crack plate with inclined angle from 0° to 90° and slant edge crack plate with slant angle 45°, 67.5° and 90° are presented, and comparisons are made with closed form solutions. The results show that the proposed method is convenient, accurate and computationallv efficient.
基金Supported by the 2014 Postdoctoral Sustentation Fund of Qingdao under Grant No 01020120517the Natural Science Foundation of Shandong Province under Grant No ZR2014AP001+1 种基金the National Natural Science Foundation of China under Grant No11447226the Scientific Research Foundation of Shandong University of Science and Technology for Recruited Talents under Grant No 2015RCJJ015
文摘We investigate the geometries and energies of seven electronic states X-1A1, A1B1, a-3B1, B-1A2,b-3A2, C1B2 and c-3B2 of CF2 carbene using internally contracted multireference configuration interaction methods including Davidson correction (icMRCIq-Q) with different basis sets aug-cc-pVXZ (X=T, Q, 5). For the first time, the potential energy curves of electronic states of CF2 related icMRCI+Q/aug-cc-pVTZ level. The ab initio results will and dynamics of electronic states of CF2 radical. to the lowest dissociation limit are calculated at the further increase our understanding of the structures
基金Supported by the National Natural Science Foundation of China under Grant No 11447148
文摘We give a detailed examination of potential energy curves of the singlet and triplet states of CFC1 correlated with the lowest three dissociation limits. The calculations are carried out at the internally contracted multi- reference configuration interaction/cc-pV(T+d)Z level with the other two geometric parameters fixed at the state equilibrium conformation. The vertical transition energy, the oscillator strength, the main configuration and the electron transition are also investigated at the same level.
基金Supported by the National Natural Science Foundation of China (No.29606007).
文摘A pharmacological interaction target (PIT) method for solving the difficult problem in the separation of taxol from cephalonmanine was proposed. A two-phase extraction technique was used to carry out the PIT separation process. The effects of buffer, temperature and protein on the separation were investigated. Feasible disassembly conditions were also discussed. The final purity of taxol can reach 95% or higher.
文摘The fluid-structure interaction may occur in space launch vehicles,which would lead to bad performance of vehicles,damage equipments on vehicles,or even affect astronauts' health.In this paper,analysis on dynamic behavior of liquid oxygen (LOX) feeding pipe system in a large scale launch vehicle is performed,with the effect of fluid-structure interaction (FSI) taken into consideration.The pipe system is simplified as a planar FSI model with Poisson coupling and junction coupling.Numerical tests on pipes between the tank and the pump are solved by the finite volume method.Results show that restrictions weaken the interaction between axial and lateral vibrations.The reasonable results regarding frequencies and modes indicate that the FSI affects substantially the dynamic analysis,and thus highlight the usefulness of the proposed model.This study would provide a reference to the pipe test,as well as facilitate further studies on oscillation suppression.
基金the National Key Research and Development Program of China(Grant No.2022YFA1602500)the National Natural Science Foundation of China(Grant Nos.12174316 and 12174268)+2 种基金the Young Teachers Scientific Research Ability Promotion Plan of Northwest Normal University(Grant No.NWNU-LKQN2020-10)the Innovative Fundamental Research Group Project of Gansu Province,China(Grant No.20JR5RA541)the Project of the Educational Commission of Guangdong Province of China(Grant No.2020KTSCX124)。
文摘The wave functions,energy levels and matrix elements of Yb+ions are calculated using the relativistic configuration interaction plus core polarization(RCICP)method.The static and dynamic electric dipole polarizabilities of the ground state and low-lying excited states are determined.Then,the magic wavelengths of the magnetic sublevel 6s_(1/2,m=1/2)→5d_(3/2,m=±3/2,±1/2)and 6s_(1/2,m=1/2)→5_(d5/2,m=±5/2,±3/2,±1/2)transitions in the linearly,right-handed,and left-handed polarized light are further determined.The dependence of the magic wavelengths upon the angle between the direction of magnetic field and the direction of laser polarization is analyzed.
基金Supported by the National Natural Science Foundation of China(71471140,71171150,71103135)
文摘In this paper, we propose an interactive method for solving the multilevel linear programming problems based on the intuitionistic fuzzy set theory. Firstly, the membership function and the non-membership function are introduced to describe the uncertainty of the decision makers. Secondly, a satisfactory solution is derived by updating the minimum satisfactory degrees with considerations of the overall satisfactory balance among all levels. In addition, the steps of the proposed method are given in this paper. Finally, numerical examples illustrate the feasibility of this method.
基金This Project is partly supported by World Bank and National Science Foundation of China.And this is a team work,Prof. Deng Shuhui and Dr.Wu jianzhong also play an important role in the project
文摘In this paper, we present a real decision support system applied to China's macroeconomic management. The structure, design and functions of the system are discussed, and the problems occurring in designing and making the system are also studied. A case study for China's petroleum price reform is given at the end of the paper.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11304185 and 11074151)
文摘The potential energy curves(PECs) of the first electronic excited state of S2(a^1△g) are calculated employing a multi-reference configuration interaction method with the Davidson correction in combination with a series of correlationconsistent basis sets from Dunning: aug-cc-p VX Z(X = T, Q, 5, 6). In order to obtain PECs with high accuracy, PECs calculated with aug-cc-p V(Q, 5)Z basis sets are extrapolated to the complete basis set limit. The resulting PECs are then fitted to the analytical potential energy function(APEF) using the extended Hartree–Fock approximate correlation energy method. By utilizing the fitted APEF, accurate and reliable spectroscopic parameters are obtained, which are consistent with both experimental and theoretical results. By solving the Schr o¨dinger equation numerically with the APEFs obtained at the AV6 Z and the extrapolated AV(Q, 5)Z level of theory, we calculate the complete set of vibrational levels, classical turning points, inertial rotation and centrifugal distortion constants.
基金Projects(50708093,51208409)supported by the National Natural Science Foundation of ChinaProject(DB01129)supported by the Talent Foundation of Xi’an University of Architecture and Technology,China
文摘In order to improve the design level of partially embedded single piles under simultaneous axial and lateral loads, the differential solutions were deduced, in which the soil was treated as an ideal, elastic, homogeneous, semi-infinite isotropic medium. A comparison was made between model test results and the obtained solutions to show their validity. The calculation results indicate that the horizontal displacement and bending moment of the pile increase with increases of the axial and lateral loads. The maximum horizontal displacement and bending moment decrease by 37.9% and 13.9%, respectively, when the elastic modulus of soil increases from 4 MPa to 20 MPa. The Poisson ratio of soil plays a marginal role in pile responses. There is a critical pile length under the ground, beyond which the pile behaves as though it was infinitely long. The presented solutions can make allowance for the continuous nature of soil, and if condition permits, they can approach exact ones.
文摘Dynamics and vibration of control valves under flow-induced vibration are analyzed. Hydrodynamic load characteristics and structural response under flow-induced vibration are mainly influenced by inertia, damping, elastic, geometric characteristics and hydraulic parameters. The purpose of this work is to investigate the dynamic behavior of control valves in the response to self-excited fluid flow. An analytical and numerical method is developed to simulate the dynamic and vibrational behavior of sliding dam valves, in response to flow excitation. In order to demonstrate the effectiveness of proposed model, the simulation results are validated with experimental ones. Finally, to achieve the optimal valve geometry, numerical results for various shapes of valves are compared. Rounded valve with the least amount of flow turbulence obtains lower fluctuations and vibration amplitude compared with the flat and steep valves. Simulation results demonstrate that with the optimal design requirements of valves, vibration amplitude can be reduced by an average to 30%.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11304185 and 11074151)China Postdoctoral Science Foundation(Grant No.2014M561957)+1 种基金the Postdoctoral Innovation Project of Shandong Province,China(Grant No.201402013)the Shandong Provincial Natural Science Foundation,China(Grant No.ZR2014AM022)
文摘A globally accurate potential energy surface is reported for the electronic ground-state H2O+. The ab initio energies utilized to map the potential energy surface are calculated at the multireference configuration interaction method employing the aug-cc-pVQZ basis set and the full valence complete active space wave function as reference. In order to improve accu- racy of the resulting raw ab initio energies, they are then extrapolated to the complete basis set limit and most importantly to the full configuration-interaction limit by semiempirically correcting the dynamical correlation using the double many- body expansion-scaled external correlation method. The topographical features of the current potential energy surface were examined in detail, which agree nicely with those of other theoretical work.
基金supported by the National Natural Science Foundation of China(Grant Nos.11174117 and 11374132)the Program for Scientific Research Innovation Team in Colleges and Universities of Shandong Province,China
文摘The potential energy curves (PECs) of X2∑ and A2П states of the CN molecule have been calculated with the multi- reference configuration interaction method and the aug-cc-pwCVSZ basis set. Based on the PECs, all of the vibrational and rotational levels of the 13C14N molecule are obtained by solving the Schrrdinger equation of the molecular nuclear motion. The spectroscopic parameters are determined by fitting the Dunham coefficients with the levels. Both the levels and the spectroscopic parameters are in good qualitative agreement with the experimental data available. The analytical potential energy functions are also deduced from the calculated PECs. The present results can provide a helpful reference for future spectroscopy experiments or dynamical calculations of the molecule.
文摘In this work we will theoretically study the ground-state electronic structure of three-electron polygonal quantum dots by means of the configuration interaction method. Transition from a weakly correlated regime to a strongly correlated regime is investigated for quantum dots with hexagonal, square, and triangular geometries. Our numerical results reveal that the ground-state spin and the charge density distribution of the system are sensitive to the shape of the quantum dot.
文摘Potential energy curves (PECs) for the ground state (X2∑+) and the four excited electronic states (A2∏, B2∏, C2∑+, 4∏) of a Bell molecule are calculated using the multi-configuration reference single and double excited configuration interaction (MRCI) approach in combination with the aug-cc-pVTZ basis sets. The calculation covers the internuclear distance ranging from 0.07 nm to 0.70 nm, and the equilibrium bond length Re and the vertical excited energy Te are determined directly. It is evident that the X2∑+, A2∏, B2∏, C2∑+ states are bound and 4∏ is a repulsive excited state. With the potentials, all of the vibrational levels and inertial rotation constants are predicted when the rotational quantum number J is set to be equal to zero (J = 0) by numerically solving the radial SchrSdinger equation of nuclear motion. Then the spectroscopic data are obtained including the rotation coupling constant w e, the anharmonic constant WeXe, the equilibrium rotation constant Be, and the vibration-rotation coupling constant ae. These values are compared with the theoretical and experimental results currently available, showing that they are in agreement with each other.
基金supported by the National Natural Science Foundation of China(11072155 and 11232010)Doctoral Fund of Ministry of Education of China(20100073120009)
文摘The effect of mechanical properties of erythrocytes on the near-wall motion of platelets was numerically studied with the immersed boundary method. Cells were modeled as viscous-fluid-filled capsules surrounded by hyper-elastic membranes with negligible thickness. The numerical results show that with the increase of hematocrit, the near-wall approaching of platelets is enhanced, with which platelets exhibit larger deformation and orientation angle of its near-wall tank-treading motion, and the lateral force pushing platelets to the wall is increased with larger fluctuation amplitude. Meanwhile the near-wall approaching is reduced by increasing the stiffness of erythrocytes.