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
The Hartree-Fock equation is non-linear and has, in principle, multiple solutions. The ωth HF extreme and its associated virtual spin-orbitals furnish an orthogonal base Bω of the full configuration interaction spac...The Hartree-Fock equation is non-linear and has, in principle, multiple solutions. The ωth HF extreme and its associated virtual spin-orbitals furnish an orthogonal base Bω of the full configuration interaction space. Although all Bω bases generate the same CI space, the corresponding configurations of each Bω base have distinct quantum-mechanical information contents. In previous works, we have introduced a multi-reference configuration interaction method, based on the multiple extremes of the Hartree-Fock problem. This method was applied to calculate the permanent electrical dipole and quadrupole moments of some small molecules using minimal and double, triple and polarized double-zeta bases. In all cases were possible, using a reduced number of configurations, to obtain dipole and quadrupole moments in close agreement with the experimental values and energies without compromising the energy of the state function. These results show the positive effect of the use of the multi-reference Hartree-Fock bases that allowed a better extraction of quantum mechanical information from the several Bω bases. But to extend these ideas for larger systems and atomic bases, it is necessary to develop criteria to build the multireference Hartree-Fock bases. In this project, we are beginning a study of the non-uniform distribution of quantum-mechanical information content of the Bω bases, searching identify the factors that allowed obtain the good results cited展开更多
The Lean Blowout(LBO)limit is crucial for the aircraft engines.The semi-empirical(such as Lefebvre’s LBO model and Flame Volume(FV)model),numerical and hybrid methods are widely utilized for the LBO limit quick predi...The Lean Blowout(LBO)limit is crucial for the aircraft engines.The semi-empirical(such as Lefebvre’s LBO model and Flame Volume(FV)model),numerical and hybrid methods are widely utilized for the LBO limit quick prediction.An innovative hybrid method based on the FV concept is proposed.This method can be classified as a semi-empirical/physical based hybrid prediction method.In this hybrid method,it is assumed that the flame volume varies nearly linearly with the fuel/air ratio near the LBO.The flame volume is obtained directly by the numerical simulation using the threshold value of the visible flame boundary as 900 K.Then the final LBO limits is determined by the FV model.On the premise of keeping the good generality of prediction,the hybrid method based on the FV concept can further improve the prediction accuracy.The comparison with the prediction of the existing available methods on fifteen combustors shows that the hybrid method based on the FV concept achieves better prediction accuracy.The prediction uncertainties between the experimental results and the predicted values by the hybrid method based on the FV concept are within about±10%.展开更多
Structural strain modes are able to detect changes in local structural performance, but errors are inevitably intermixed in the measured data. In this paper, strain modal parameters are considered as random variables,...Structural strain modes are able to detect changes in local structural performance, but errors are inevitably intermixed in the measured data. In this paper, strain modal parameters are considered as random variables, and their uncertainty is analyzed by a Bayesian method based on the structural frequency response function （FRF）. The estimates of strain modal parameters with maximal posterior probability are determined. Several independent measurements of the FRF of a four-story reinforced concrete flame structural model were performed in the laboratory. The ability to identify the stiffness change in a concrete column using the strain mode was verified. It is shown that the uncertainty of the natural frequency is very small. Compared with the displacement mode shape, the variations of strain mode shapes at each point are quite different. The damping ratios are more affected by the types of test systems. Except for the case where a high order strain mode does not identify local damage, the first order strain mode can provide an exact indication of the damage location.展开更多
Lean Blow-Off(LBO) prediction is important to propulsion system design. In this paper,a hybrid method combining numerical simulation and Da(Damk?hler) model is proposed based on bluffbody stabilized flames. In the sim...Lean Blow-Off(LBO) prediction is important to propulsion system design. In this paper,a hybrid method combining numerical simulation and Da(Damk?hler) model is proposed based on bluffbody stabilized flames. In the simulated reacting flow, Practical Reaction Zone(PRZ) is built based on OH radical concentration, and it is considered to be the critical zone that controls LBO.Da number is obtained based on the volume-averaged parameters of PRZ. The flow time scale(s_f)indicates the residence time of the fresh mixture flowing through the PRZ. It is obtained based on the characteristic length and volume-averaged axial velocity of the PRZ. The chemical time scale(s_c) indicates the shortest time needed to trigger the reaction of the mixture. It is obtained by commercial software CHEMKIN through monitoring the transient variation of the reactor temperature. The result shows that the average Da number under different LBO conditions is 1.135(the Da number under each LBO condition ranges from 0.673 to 1.351). This indicates that the flow time scale and chemical time scale are comparable. The combustion is in a critical state where LBO is easy to occur. With the increase of the fuel mass flow rate(the global fuel/air ratio increases from 0.004761 to 0.01095), s_f increases from 0.001268 s to 0.007249 s, and s_c decreases from 0.00124 s to0.00089 s. Accordingly, Da number increases from 1.023 to 8.145, which shows that the combustion becomes more stable. The above results show that the method proposed in the present study can properly predict the LBO limits of combustors, which provides important technical supports for combustor design and optimization.展开更多
The numerical and physical issues of simulations on compressible turbulence are reviewed in the present paper. An outline of the global spectral methods and the progress of recent local spectral methods are illustrate...The numerical and physical issues of simulations on compressible turbulence are reviewed in the present paper. An outline of the global spectral methods and the progress of recent local spectral methods are illustrated. Several typical subjects in this field are studied, including homogeneous isotropic turbulence, autoignition in premixed turbulence, interaction between flames and turbulence, and shock wave in turbulence. The results of the numerical simulations are discussed, enabling us to discover and to understand the physical phenomena which have not been solved by experiments.展开更多
Chemical vapor deposition zinc sulfide （CVD ZnS） is widely used as an infrared window material to transmit infrared signals, keep the aerodynamic shape and protect its imaging system, which often suffers high temper...Chemical vapor deposition zinc sulfide （CVD ZnS） is widely used as an infrared window material to transmit infrared signals, keep the aerodynamic shape and protect its imaging system, which often suffers high temperature and complicated thermal stresses. The purpose of this paper is to investigate the thermal shock damage of CVD ZnS through a finite element method and oxygen propane flame experiments. The finite element model is developed to simulate the temperature and thermal stress fields by an oxygen propane flame. Then, the thermal shock experiments are performed to investigate the thermal shock damage behavior. The results show that the temperature rising rate of the shock surface is fast during the initial heating stage resulting in high thermal stress. After the thermal shock experiment, the scanning electron microscope （SEM） photographs shows that the shock surface of the specimen becomes rough and the microcracks occur in the thermal shock zone. Good agreements are achieved between the numerical solutions and the experimental results.展开更多
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.
文摘The Hartree-Fock equation is non-linear and has, in principle, multiple solutions. The ωth HF extreme and its associated virtual spin-orbitals furnish an orthogonal base Bω of the full configuration interaction space. Although all Bω bases generate the same CI space, the corresponding configurations of each Bω base have distinct quantum-mechanical information contents. In previous works, we have introduced a multi-reference configuration interaction method, based on the multiple extremes of the Hartree-Fock problem. This method was applied to calculate the permanent electrical dipole and quadrupole moments of some small molecules using minimal and double, triple and polarized double-zeta bases. In all cases were possible, using a reduced number of configurations, to obtain dipole and quadrupole moments in close agreement with the experimental values and energies without compromising the energy of the state function. These results show the positive effect of the use of the multi-reference Hartree-Fock bases that allowed a better extraction of quantum mechanical information from the several Bω bases. But to extend these ideas for larger systems and atomic bases, it is necessary to develop criteria to build the multireference Hartree-Fock bases. In this project, we are beginning a study of the non-uniform distribution of quantum-mechanical information content of the Bω bases, searching identify the factors that allowed obtain the good results cited
基金co-supported by National Science and Technology Major Project(No.2017-III-0007-0032)Key Laboratory Fund(No.6142702180306)。
文摘The Lean Blowout(LBO)limit is crucial for the aircraft engines.The semi-empirical(such as Lefebvre’s LBO model and Flame Volume(FV)model),numerical and hybrid methods are widely utilized for the LBO limit quick prediction.An innovative hybrid method based on the FV concept is proposed.This method can be classified as a semi-empirical/physical based hybrid prediction method.In this hybrid method,it is assumed that the flame volume varies nearly linearly with the fuel/air ratio near the LBO.The flame volume is obtained directly by the numerical simulation using the threshold value of the visible flame boundary as 900 K.Then the final LBO limits is determined by the FV model.On the premise of keeping the good generality of prediction,the hybrid method based on the FV concept can further improve the prediction accuracy.The comparison with the prediction of the existing available methods on fifteen combustors shows that the hybrid method based on the FV concept achieves better prediction accuracy.The prediction uncertainties between the experimental results and the predicted values by the hybrid method based on the FV concept are within about±10%.
基金Ministry of Construction of China through the Science and Technique Program Grant No.06-k6-13Guangzhou Construction Technological Development Foundation through Grant No.200409+1 种基金Guangdong Province Natural Science Foundation through Grant No.5300381 Guangzhou Science and Technique Bureau through Science and Technique Program Grant No.2006J1-C0451
文摘Structural strain modes are able to detect changes in local structural performance, but errors are inevitably intermixed in the measured data. In this paper, strain modal parameters are considered as random variables, and their uncertainty is analyzed by a Bayesian method based on the structural frequency response function （FRF）. The estimates of strain modal parameters with maximal posterior probability are determined. Several independent measurements of the FRF of a four-story reinforced concrete flame structural model were performed in the laboratory. The ability to identify the stiffness change in a concrete column using the strain mode was verified. It is shown that the uncertainty of the natural frequency is very small. Compared with the displacement mode shape, the variations of strain mode shapes at each point are quite different. The damping ratios are more affected by the types of test systems. Except for the case where a high order strain mode does not identify local damage, the first order strain mode can provide an exact indication of the damage location.
基金the supports of National Key Research and Development Program of China(No.2016YFB0901402)National Natural Science Foundation of China(No.51476170)
文摘Lean Blow-Off(LBO) prediction is important to propulsion system design. In this paper,a hybrid method combining numerical simulation and Da(Damk?hler) model is proposed based on bluffbody stabilized flames. In the simulated reacting flow, Practical Reaction Zone(PRZ) is built based on OH radical concentration, and it is considered to be the critical zone that controls LBO.Da number is obtained based on the volume-averaged parameters of PRZ. The flow time scale(s_f)indicates the residence time of the fresh mixture flowing through the PRZ. It is obtained based on the characteristic length and volume-averaged axial velocity of the PRZ. The chemical time scale(s_c) indicates the shortest time needed to trigger the reaction of the mixture. It is obtained by commercial software CHEMKIN through monitoring the transient variation of the reactor temperature. The result shows that the average Da number under different LBO conditions is 1.135(the Da number under each LBO condition ranges from 0.673 to 1.351). This indicates that the flow time scale and chemical time scale are comparable. The combustion is in a critical state where LBO is easy to occur. With the increase of the fuel mass flow rate(the global fuel/air ratio increases from 0.004761 to 0.01095), s_f increases from 0.001268 s to 0.007249 s, and s_c decreases from 0.00124 s to0.00089 s. Accordingly, Da number increases from 1.023 to 8.145, which shows that the combustion becomes more stable. The above results show that the method proposed in the present study can properly predict the LBO limits of combustors, which provides important technical supports for combustor design and optimization.
文摘The numerical and physical issues of simulations on compressible turbulence are reviewed in the present paper. An outline of the global spectral methods and the progress of recent local spectral methods are illustrated. Several typical subjects in this field are studied, including homogeneous isotropic turbulence, autoignition in premixed turbulence, interaction between flames and turbulence, and shock wave in turbulence. The results of the numerical simulations are discussed, enabling us to discover and to understand the physical phenomena which have not been solved by experiments.
基金supported by the Foundation for Innovative Research Groups of the National Natural Science Foundation of China (No. 51121004)Doctoral Scientific Fund Project of the Ministry of Education of China (No. 20112302110036)the Fundamental Research Funds for the Central Universities of China (No. HIT.BRETIV.201315)
文摘Chemical vapor deposition zinc sulfide （CVD ZnS） is widely used as an infrared window material to transmit infrared signals, keep the aerodynamic shape and protect its imaging system, which often suffers high temperature and complicated thermal stresses. The purpose of this paper is to investigate the thermal shock damage of CVD ZnS through a finite element method and oxygen propane flame experiments. The finite element model is developed to simulate the temperature and thermal stress fields by an oxygen propane flame. Then, the thermal shock experiments are performed to investigate the thermal shock damage behavior. The results show that the temperature rising rate of the shock surface is fast during the initial heating stage resulting in high thermal stress. After the thermal shock experiment, the scanning electron microscope （SEM） photographs shows that the shock surface of the specimen becomes rough and the microcracks occur in the thermal shock zone. Good agreements are achieved between the numerical solutions and the experimental results.
