A versatile analytical method(VAM) for calculating the harmonic components of the magnetomotive force(MMF) generated by diverse armature windings in AC machines has been proposed, and the versatility of this method ha...A versatile analytical method(VAM) for calculating the harmonic components of the magnetomotive force(MMF) generated by diverse armature windings in AC machines has been proposed, and the versatility of this method has been established in early literature. However, its practical applications and significance in advancing the analysis of AC machines need further elaboration. This paper aims to complement VAM by augmenting its theory, offering additional insights into its conclusions, as well as demonstrating its utility in assessing armature windings and its application of calculating torque for permanent magnet synchronous machines(PMSM). This work contributes to advancing the analysis of AC machines and underscores the potential for improved design and performance optimization.展开更多
The temperature field in laser line scanning thermography is investigated comprehensively in this work,including analytical calculation and experiment.Firstly,the principle of laser line scanning thermography is analy...The temperature field in laser line scanning thermography is investigated comprehensively in this work,including analytical calculation and experiment.Firstly,the principle of laser line scanning thermography is analyzed.On this basis,a physical laser line scanning model is proposed.Afterwards,based on Fourier transform(FT)and segregation variablemethod(SVM),the heat conduction differential equation in laser line scanning thermography is derived in detail.The temperature field of the composite-based coatings model with defects is simulated numerically.The results show that the laser line scanning thermography can effectively detect the defects in the model.The correctness of the analytical calculation is verified by comparing the surface temperature distribution obtained by analytical calculation and numerical simulation.Additionally,an experiment is carried out and the changeable surface temperature obtained by analytical calculation is compared with the experimental results.It shows that the error of maximum temperature obtained by analytical calculation and by experiment is 8%with high accuracy,which proves the correctness of analytical calculation and enriches the theoretical foundation of laser line scanning thermography.展开更多
The model established in this paper for calculating the unsteady temperature field, in which physical parameters varies with temperatures, is simplified as compared with the classical one by defining the heat conducti...The model established in this paper for calculating the unsteady temperature field, in which physical parameters varies with temperatures, is simplified as compared with the classical one by defining the heat conductivity as function of temperature and dealing with the latent heat of phase transformation and boundary conditions. The results show that the probability of absolute error less 2℃ between the calculated and measured values in temperature field calculation reaches above 80%.展开更多
Numerical investigations on the flow field in Ti-Al melt during rectangular cold crucible directional solidification were carried out. Combined with the experimental results, 3-D finite element models for calculating ...Numerical investigations on the flow field in Ti-Al melt during rectangular cold crucible directional solidification were carried out. Combined with the experimental results, 3-D finite element models for calculating flow field inside melting pool were established, the characteristics of the flow under different power parameters were further studied. Numerical calculation results show that there is a complex circular flow in the melt, a rapid horizontal flow exists on the solid/liquid interface and those flows confluence in the center of the melting pool. The flow velocity v increases with the increase of current intensity, but the flow patterns remain unchanged. When the current is 1000 A, the vmax reaches 4 mm/s and the flow on the interface achieves 3 mm/s. Flow patterns are quite different when the frequency changes from 10 kHz to 100 kHz, the mechanism of the frequency influence on the flow pattern is analyzed, and there is an optimum frequency for cold crucible directional solidification.展开更多
A new method, by using eigenmodes to reduce the fitting parameters and precalculated eddy current based on a lump parameter circuit equation, is applied to reconstruct the vacuum field for EAST plasma startup.
The temperature field of FGH95 alloy droplet atomized by plasma rotatingelectrode processing (PREP) during solidification has been calculated through numerical analysisbased on equivalent sensible heat capacity method...The temperature field of FGH95 alloy droplet atomized by plasma rotatingelectrode processing (PREP) during solidification has been calculated through numerical analysisbased on equivalent sensible heat capacity method. And thus the relational curves among temperaturegradient of solid-liquid interface, moving velocity of solid-liquid interface and solid fractionduring solidification have been presented. The results indicate that the relation between averagetemperature gradient of solid-liquid interface and droplet size, and the relation between averagemoving velocity of solid-liquid interface and droplet size can be expressed during solidification.展开更多
The HT-7U super-conducting tokamak is a full super-conducting magnetically confined fusion device, It mainly consists of super-conducting toroidal field (TF) coils and super conducting poloidal field (PF) coils. This...The HT-7U super-conducting tokamak is a full super-conducting magnetically confined fusion device, It mainly consists of super-conducting toroidal field (TF) coils and super conducting poloidal field (PF) coils. This paper describes the distribution of magnetic field, ripple and electromagnetic loads of TF system, some results are necessary to analyze and calculate the stresses and deformation on TF system by a finite element method. Meanwhile, in this paper, the main scope of the calculation is carried out for the case of constant magnetic field on conductor of the TF coil winding in order to provide electromagnet parameters for the quench analysis of Cable-in-Conduit Conductor (CICC) of TF system in HT-7U.展开更多
A new method of 3D transient eddy current field calculation is proposed. The Maxwell equations with time component elimination (METCE) are derived under the assumption of magnetic quasi static approximation, especia...A new method of 3D transient eddy current field calculation is proposed. The Maxwell equations with time component elimination (METCE) are derived under the assumption of magnetic quasi static approximation, especially for the sample of low conductivity. Based on METCE, we deduce a more efficient reconstruction algorithm of a 3D transient eddy current field. The computational burden is greatly reduced through the new algorithm, and the computational efficiency is improved. This new algorithm decompounds the space-time variables into two individual variables. The idea is to solve the spatial vector component firstly, and then multiply it by the corresponded time component. The iterative methods based on METCE are introduced to recover the distribution of conductivity in magneto-acoustic tomography. The reconstructed images of conductivity are consistent with the original distribution, which validate the new method.展开更多
By app(?)ing function minimization calculation method, two function expressions are used to simulate the magnetic field measured for cyclotron Cyclone 10 in azimuth and radius The numerical fitting curves are consiste...By app(?)ing function minimization calculation method, two function expressions are used to simulate the magnetic field measured for cyclotron Cyclone 10 in azimuth and radius The numerical fitting curves are consistent with magnetic field measured. In most pl(?)es, the accuracies are several thousandth, except those errors to be pointed out in paper.展开更多
To know the temperature status of track and wheels on tank,the finite element calculation of temperature field was implemented with ANSYS software.The detailed temperature distributions for road wheel,drive wheel,idle...To know the temperature status of track and wheels on tank,the finite element calculation of temperature field was implemented with ANSYS software.The detailed temperature distributions for road wheel,drive wheel,idle wheel and track loop were obtained.The effect of factors,such as tank speed,environment temperature,sun radiant energy,ground deformation resistant and tank load,on the temperature of road wheel was studied.The sensitivity analysis shows that the effect of tank load on the temperature is the most,and the effect of ground deformation resistant is the least.The temperature testing device for road wheel on tank was developed to perform the experiments in real time.The calculated temperatures are in accord well with the experimental values.展开更多
Three-phase NaCl-H_2O fluid inclusions featuring halite dissolution temperature(Tm)higher than vapor bubble disappearance temperature(T_h) are commonly observed in porphyry copper/molybdenum deposits,skarn-type de...Three-phase NaCl-H_2O fluid inclusions featuring halite dissolution temperature(Tm)higher than vapor bubble disappearance temperature(T_h) are commonly observed in porphyry copper/molybdenum deposits,skarn-type deposits and other magmatic- hydrothermal ore deposits.Based on |ΔV_1|(the absolute value of volume variation of NaCl-H_2O solution in a heating or cooling process of inclusions)= |ΔV_s|(the absolute value of volume variation of the halite crystal in a heating or cooling process of inclusions) and on the principle of conservation of the mass of NaCl and H_2O,we systematically calculated the densities of NaCl-H_2O solutions in the solid-liquid two-phase field for temperatures(T_h) from 0.1℃ to 800℃ and salinities from 26.3 wt%to 99.2wt%.Consequently for the first time we obtained the upper limit of the density of NaCI-H_2O solutions in the solid-liquid twophase field for T_b〈T_m inclusions with variant salinities.The results indicate that for inclusions of the T_h〈T_m type with the same T_h,the higher the T_m or salinity is,the higher the density of the NaClsaturated solution will be.If a group of fluid inclusions were homogeneously trapped,they must have the same T_h value and the same T_m or salinity value.This may be used to distinguish homogeneous,inhomogeneous,and multiple entrapments of fluid inclusions.展开更多
Cobalt-protein complexes play an important role in biochemical processes.The structure of the model molecule,Co(H_2O)_3SO_4(phen) has been studied by molecular mechanics.The molecular force field (MM2) parameters have...Cobalt-protein complexes play an important role in biochemical processes.The structure of the model molecule,Co(H_2O)_3SO_4(phen) has been studied by molecular mechanics.The molecular force field (MM2) parameters have been developed for the particular class of the complexes.展开更多
The duration of a bound electron tunneling through the barrier formed by atomic potential and electrostatic field is calculated by the Bohmian trajectories scheme. The time of the tunneling ionization decreases with t...The duration of a bound electron tunneling through the barrier formed by atomic potential and electrostatic field is calculated by the Bohmian trajectories scheme. The time of the tunneling ionization decreases with the increase of the amplitude of the electrostatic field. By using the information about the position, velocity and force of the Bohmian trajectories, the dynamical process of tunneling through the barrier is investigated.展开更多
The purpose of this study was to grasp current potential problems of dose error in intensity-modulated proton therapy (IMPT) plans. We were interested in dose differences of the Varian Eclipse treatment planning syste...The purpose of this study was to grasp current potential problems of dose error in intensity-modulated proton therapy (IMPT) plans. We were interested in dose differences of the Varian Eclipse treatment planning system (TPS) and the fast dose calculation method (FDC) for single-field optimization (SFO) and multi-field optimization (MFO) IMPT plans. In addition, because some authors have reported dosimetric benefit of a proton arc therapy with ultimate multi-fields in recent years, we wanted to evaluate how the number of fields and beam angles affect the differences for IMPT plans. Therefore, for one brain cancer patient with a large heterogeneity, SFO and MFO IMPT plans with various multi-angle beams were planned by the TPS. Dose distributions for each IMPT plan were calculated by both the TPS’s conventional pencil beam algorithm and the FDC. The dosimetric parameters were compared between the two algorithms. The TPS overestimated 400 - 500 cGy (RBE) for minimum dose to the CTV relative to the dose calculated by the FDC. These differences indicate clinically relevant effect on clinical results. In addition, we observed that the maximum difference in dose calculated between the TPS and the FDC was about 900 cGy (RBE) for the right optic nerve, and this quantity also has a possibility to have a clinical effect. The major difference was not seen in calculations for SFO IMPT planning and those for MFO IMPT planning. Differences between the TPS and the FDC in SFO and MFO IMPT plans depend strongly on beam arrangement and the presence of a heterogeneous body. We advocate use of a Monte Carlo method in proton treatment planning to deliver the most precise proton dose in IMPT.展开更多
We have prepared the 2-(quinolin-8-yloxy)-acetic acid and characterized it by infrared and Raman spectroscopies in the solid phase. The Density Functional Theory (DFT) method, together with the 6-31G^* and 6-311...We have prepared the 2-(quinolin-8-yloxy)-acetic acid and characterized it by infrared and Raman spectroscopies in the solid phase. The Density Functional Theory (DFT) method, together with the 6-31G^* and 6-311++ G^** basis sets, show that three stable molecules, for the anhydrous and monohydrated compounds were theoretically determined in the gas phase, and that probably the two more stable conformations are present in the solid phase of the monohydrated compound. The harmonic vibrational wavenumbers for the optimized geometries were calculated at B3LYP/6-31G^*and B3LYP/6-311++G^** levels. For a complete assignment of all the observed bands in the vibrational spectra the DFT calculations were combined with Pulay's scaled quantum mechanical force field (SQMFF) methodology in order to fit the theoretical Wavenumber values to the experimental ones. The characteristics of the electronic delocalization of all structures of both forms were performed by using natural bond orbital (NBO), while the corresponding topological properties of electronic charge density are analysed by employing Bader's atoms in molecules theory (AIM).展开更多
It is clarified that the important method to improve the blast temperature ofthe small and the middle blast furnaces whose production is about two-thirds of total sum of Chinafrom 1000℃ to 1250-1300℃ is to preheat b...It is clarified that the important method to improve the blast temperature ofthe small and the middle blast furnaces whose production is about two-thirds of total sum of Chinafrom 1000℃ to 1250-1300℃ is to preheat both their combustion-supporting air and coal gas. The airtemperature of blast furnaces can be reached to 1250-1300℃ by burning single blast furnace coal gasif high speed burner is applied to blast furnaces and new-type external combustion swirl-flowinghot stove is used to preheat their combustion-supporting air. The computational results of the flowand heat transfer processions in the hot stove prove that the surface of the bed of the thermalstorage balls there have not eccentric flow and the flow field and temperature field distribution iseven. The computational results of the blast temperature distribution are similar to thosedetermination experiment data. The numerical results also provide references for developing anddesigning the new-type external combustion swirl-flowing hot stoves.展开更多
We studied the first oxidation product of vitamin C, the dehydro-L-ascorbic acid dimer and characterized it by infrared and Raman spectroscopies in the solid phase. The Density functional theory was used to study its ...We studied the first oxidation product of vitamin C, the dehydro-L-ascorbic acid dimer and characterized it by infrared and Raman spectroscopies in the solid phase. The Density functional theory was used to study its structure and vibrational properties. These calculations gave us a precise knowledge of the normal modes of vibration taking into account that the molecule comprises a system of five fused rings; non planar γ-lactone and furonose rings are attached to a central dioxan ring in the twisted boat conformation. The calculated harmonic vibrational frequencies are consistent with the experimental vibrational spectra. An assignment of the observed spectral features is proposed. The shift of the band located in the infrared spectrum of the ascorbic acid from 3409 cm^-1 to 3299 cml and the remarkable increase in the band intensity at 1784 cm^-1 evidences the acid decomposition into its first product, the dehydro-L-ascorbic acid. The theoretical vibrational calculations allowed us to obtain a set of scaled force constants. The nature of the different -γ-lactone, furanose and dioxan rings and their topological properties were investigated by means of natural bond orbital and Bader's atoms in the molecule theory, respectively.展开更多
Adsorption characteristics of CO adsorbed on pristine 4,12,2-graphyne(4,12,2-G)and Fe-doped 4,12,2-graphyne(Fe-4,12,2-G)are studied by first-principles calculations.It is shown that CO is only physically adsorbed on p...Adsorption characteristics of CO adsorbed on pristine 4,12,2-graphyne(4,12,2-G)and Fe-doped 4,12,2-graphyne(Fe-4,12,2-G)are studied by first-principles calculations.It is shown that CO is only physically adsorbed on pristine 4,12,2-G.Fe atoms can be doped into 4,12,2-G stably and lead to band gap opening.After doping,the interaction between Fe-4,12,2-G and CO is significantly enhanced and chemisorption occurs.The maximum adsorption energy reaches-1.606 e V.Meanwhile,the charge transfer between them increases from 0.009e to 0.196e.Moreover,the electric field can effectively regulate the adsorption ability of the Fe-4,12,2-G system,which is expected to achieve the capture and release of CO.Our study is helpful to promote applications of two-dimensional carbon materials in gas sensing and to provide new ideas for reversible CO sensor research.展开更多
基金supported by the Natural Science Foundation of China under Grant U22A20214 and Grant 51837010。
文摘A versatile analytical method(VAM) for calculating the harmonic components of the magnetomotive force(MMF) generated by diverse armature windings in AC machines has been proposed, and the versatility of this method has been established in early literature. However, its practical applications and significance in advancing the analysis of AC machines need further elaboration. This paper aims to complement VAM by augmenting its theory, offering additional insights into its conclusions, as well as demonstrating its utility in assessing armature windings and its application of calculating torque for permanent magnet synchronous machines(PMSM). This work contributes to advancing the analysis of AC machines and underscores the potential for improved design and performance optimization.
基金supported by the National Natural Science Foundation of China(Grant No.52005495).
文摘The temperature field in laser line scanning thermography is investigated comprehensively in this work,including analytical calculation and experiment.Firstly,the principle of laser line scanning thermography is analyzed.On this basis,a physical laser line scanning model is proposed.Afterwards,based on Fourier transform(FT)and segregation variablemethod(SVM),the heat conduction differential equation in laser line scanning thermography is derived in detail.The temperature field of the composite-based coatings model with defects is simulated numerically.The results show that the laser line scanning thermography can effectively detect the defects in the model.The correctness of the analytical calculation is verified by comparing the surface temperature distribution obtained by analytical calculation and numerical simulation.Additionally,an experiment is carried out and the changeable surface temperature obtained by analytical calculation is compared with the experimental results.It shows that the error of maximum temperature obtained by analytical calculation and by experiment is 8%with high accuracy,which proves the correctness of analytical calculation and enriches the theoretical foundation of laser line scanning thermography.
文摘The model established in this paper for calculating the unsteady temperature field, in which physical parameters varies with temperatures, is simplified as compared with the classical one by defining the heat conductivity as function of temperature and dealing with the latent heat of phase transformation and boundary conditions. The results show that the probability of absolute error less 2℃ between the calculated and measured values in temperature field calculation reaches above 80%.
基金Project (2011CB605504) supported by the National Basic Research Program of China
文摘Numerical investigations on the flow field in Ti-Al melt during rectangular cold crucible directional solidification were carried out. Combined with the experimental results, 3-D finite element models for calculating flow field inside melting pool were established, the characteristics of the flow under different power parameters were further studied. Numerical calculation results show that there is a complex circular flow in the melt, a rapid horizontal flow exists on the solid/liquid interface and those flows confluence in the center of the melting pool. The flow velocity v increases with the increase of current intensity, but the flow patterns remain unchanged. When the current is 1000 A, the vmax reaches 4 mm/s and the flow on the interface achieves 3 mm/s. Flow patterns are quite different when the frequency changes from 10 kHz to 100 kHz, the mechanism of the frequency influence on the flow pattern is analyzed, and there is an optimum frequency for cold crucible directional solidification.
基金supported by National Natural Science Foundation of China (No.10835009)the China 973 project (No. 2009GB103000)
文摘A new method, by using eigenmodes to reduce the fitting parameters and precalculated eddy current based on a lump parameter circuit equation, is applied to reconstruct the vacuum field for EAST plasma startup.
基金This word was financially supported by the National Program Committee of China(No.95-YJ-20).]
文摘The temperature field of FGH95 alloy droplet atomized by plasma rotatingelectrode processing (PREP) during solidification has been calculated through numerical analysisbased on equivalent sensible heat capacity method. And thus the relational curves among temperaturegradient of solid-liquid interface, moving velocity of solid-liquid interface and solid fractionduring solidification have been presented. The results indicate that the relation between averagetemperature gradient of solid-liquid interface and droplet size, and the relation between averagemoving velocity of solid-liquid interface and droplet size can be expressed during solidification.
文摘The HT-7U super-conducting tokamak is a full super-conducting magnetically confined fusion device, It mainly consists of super-conducting toroidal field (TF) coils and super conducting poloidal field (PF) coils. This paper describes the distribution of magnetic field, ripple and electromagnetic loads of TF system, some results are necessary to analyze and calculate the stresses and deformation on TF system by a finite element method. Meanwhile, in this paper, the main scope of the calculation is carried out for the case of constant magnetic field on conductor of the TF coil winding in order to provide electromagnet parameters for the quench analysis of Cable-in-Conduit Conductor (CICC) of TF system in HT-7U.
基金Supported by the National Natural Science Foundation of China under Grant Nos 51137004,61427806 and 51577184the Equipment Development Project of Chinese Academy of Sciences under Grant No YZ201507
文摘A new method of 3D transient eddy current field calculation is proposed. The Maxwell equations with time component elimination (METCE) are derived under the assumption of magnetic quasi static approximation, especially for the sample of low conductivity. Based on METCE, we deduce a more efficient reconstruction algorithm of a 3D transient eddy current field. The computational burden is greatly reduced through the new algorithm, and the computational efficiency is improved. This new algorithm decompounds the space-time variables into two individual variables. The idea is to solve the spatial vector component firstly, and then multiply it by the corresponded time component. The iterative methods based on METCE are introduced to recover the distribution of conductivity in magneto-acoustic tomography. The reconstructed images of conductivity are consistent with the original distribution, which validate the new method.
文摘By app(?)ing function minimization calculation method, two function expressions are used to simulate the magnetic field measured for cyclotron Cyclone 10 in azimuth and radius The numerical fitting curves are consistent with magnetic field measured. In most pl(?)es, the accuracies are several thousandth, except those errors to be pointed out in paper.
文摘To know the temperature status of track and wheels on tank,the finite element calculation of temperature field was implemented with ANSYS software.The detailed temperature distributions for road wheel,drive wheel,idle wheel and track loop were obtained.The effect of factors,such as tank speed,environment temperature,sun radiant energy,ground deformation resistant and tank load,on the temperature of road wheel was studied.The sensitivity analysis shows that the effect of tank load on the temperature is the most,and the effect of ground deformation resistant is the least.The temperature testing device for road wheel on tank was developed to perform the experiments in real time.The calculated temperatures are in accord well with the experimental values.
基金supported by China National Natural Science Foundation(No.4997032)the Basic Business Fee Special Foundation for Chinese central nonprofit research institutes(K0710)
文摘Three-phase NaCl-H_2O fluid inclusions featuring halite dissolution temperature(Tm)higher than vapor bubble disappearance temperature(T_h) are commonly observed in porphyry copper/molybdenum deposits,skarn-type deposits and other magmatic- hydrothermal ore deposits.Based on |ΔV_1|(the absolute value of volume variation of NaCl-H_2O solution in a heating or cooling process of inclusions)= |ΔV_s|(the absolute value of volume variation of the halite crystal in a heating or cooling process of inclusions) and on the principle of conservation of the mass of NaCl and H_2O,we systematically calculated the densities of NaCl-H_2O solutions in the solid-liquid two-phase field for temperatures(T_h) from 0.1℃ to 800℃ and salinities from 26.3 wt%to 99.2wt%.Consequently for the first time we obtained the upper limit of the density of NaCI-H_2O solutions in the solid-liquid twophase field for T_b〈T_m inclusions with variant salinities.The results indicate that for inclusions of the T_h〈T_m type with the same T_h,the higher the T_m or salinity is,the higher the density of the NaClsaturated solution will be.If a group of fluid inclusions were homogeneously trapped,they must have the same T_h value and the same T_m or salinity value.This may be used to distinguish homogeneous,inhomogeneous,and multiple entrapments of fluid inclusions.
基金Project supported by the National Natural Science Foundation of China.
文摘Cobalt-protein complexes play an important role in biochemical processes.The structure of the model molecule,Co(H_2O)_3SO_4(phen) has been studied by molecular mechanics.The molecular force field (MM2) parameters have been developed for the particular class of the complexes.
基金Supported by the National Basic Research Program of China under Grant No 2013CB922200the National Natural Science Foundation of China under Grant Nos 11274141,11304116,11274001 and 11247024the Jilin Provincial Research Foundation for Basic Research under Grant No 20140101168JC
文摘The duration of a bound electron tunneling through the barrier formed by atomic potential and electrostatic field is calculated by the Bohmian trajectories scheme. The time of the tunneling ionization decreases with the increase of the amplitude of the electrostatic field. By using the information about the position, velocity and force of the Bohmian trajectories, the dynamical process of tunneling through the barrier is investigated.
文摘The purpose of this study was to grasp current potential problems of dose error in intensity-modulated proton therapy (IMPT) plans. We were interested in dose differences of the Varian Eclipse treatment planning system (TPS) and the fast dose calculation method (FDC) for single-field optimization (SFO) and multi-field optimization (MFO) IMPT plans. In addition, because some authors have reported dosimetric benefit of a proton arc therapy with ultimate multi-fields in recent years, we wanted to evaluate how the number of fields and beam angles affect the differences for IMPT plans. Therefore, for one brain cancer patient with a large heterogeneity, SFO and MFO IMPT plans with various multi-angle beams were planned by the TPS. Dose distributions for each IMPT plan were calculated by both the TPS’s conventional pencil beam algorithm and the FDC. The dosimetric parameters were compared between the two algorithms. The TPS overestimated 400 - 500 cGy (RBE) for minimum dose to the CTV relative to the dose calculated by the FDC. These differences indicate clinically relevant effect on clinical results. In addition, we observed that the maximum difference in dose calculated between the TPS and the FDC was about 900 cGy (RBE) for the right optic nerve, and this quantity also has a possibility to have a clinical effect. The major difference was not seen in calculations for SFO IMPT planning and those for MFO IMPT planning. Differences between the TPS and the FDC in SFO and MFO IMPT plans depend strongly on beam arrangement and the presence of a heterogeneous body. We advocate use of a Monte Carlo method in proton treatment planning to deliver the most precise proton dose in IMPT.
文摘We have prepared the 2-(quinolin-8-yloxy)-acetic acid and characterized it by infrared and Raman spectroscopies in the solid phase. The Density Functional Theory (DFT) method, together with the 6-31G^* and 6-311++ G^** basis sets, show that three stable molecules, for the anhydrous and monohydrated compounds were theoretically determined in the gas phase, and that probably the two more stable conformations are present in the solid phase of the monohydrated compound. The harmonic vibrational wavenumbers for the optimized geometries were calculated at B3LYP/6-31G^*and B3LYP/6-311++G^** levels. For a complete assignment of all the observed bands in the vibrational spectra the DFT calculations were combined with Pulay's scaled quantum mechanical force field (SQMFF) methodology in order to fit the theoretical Wavenumber values to the experimental ones. The characteristics of the electronic delocalization of all structures of both forms were performed by using natural bond orbital (NBO), while the corresponding topological properties of electronic charge density are analysed by employing Bader's atoms in molecules theory (AIM).
文摘It is clarified that the important method to improve the blast temperature ofthe small and the middle blast furnaces whose production is about two-thirds of total sum of Chinafrom 1000℃ to 1250-1300℃ is to preheat both their combustion-supporting air and coal gas. The airtemperature of blast furnaces can be reached to 1250-1300℃ by burning single blast furnace coal gasif high speed burner is applied to blast furnaces and new-type external combustion swirl-flowinghot stove is used to preheat their combustion-supporting air. The computational results of the flowand heat transfer processions in the hot stove prove that the surface of the bed of the thermalstorage balls there have not eccentric flow and the flow field and temperature field distribution iseven. The computational results of the blast temperature distribution are similar to thosedetermination experiment data. The numerical results also provide references for developing anddesigning the new-type external combustion swirl-flowing hot stoves.
文摘We studied the first oxidation product of vitamin C, the dehydro-L-ascorbic acid dimer and characterized it by infrared and Raman spectroscopies in the solid phase. The Density functional theory was used to study its structure and vibrational properties. These calculations gave us a precise knowledge of the normal modes of vibration taking into account that the molecule comprises a system of five fused rings; non planar γ-lactone and furonose rings are attached to a central dioxan ring in the twisted boat conformation. The calculated harmonic vibrational frequencies are consistent with the experimental vibrational spectra. An assignment of the observed spectral features is proposed. The shift of the band located in the infrared spectrum of the ascorbic acid from 3409 cm^-1 to 3299 cml and the remarkable increase in the band intensity at 1784 cm^-1 evidences the acid decomposition into its first product, the dehydro-L-ascorbic acid. The theoretical vibrational calculations allowed us to obtain a set of scaled force constants. The nature of the different -γ-lactone, furanose and dioxan rings and their topological properties were investigated by means of natural bond orbital and Bader's atoms in the molecule theory, respectively.
基金Project supported by the National Natural Science Foundation of China(Grant No.52072132)。
文摘Adsorption characteristics of CO adsorbed on pristine 4,12,2-graphyne(4,12,2-G)and Fe-doped 4,12,2-graphyne(Fe-4,12,2-G)are studied by first-principles calculations.It is shown that CO is only physically adsorbed on pristine 4,12,2-G.Fe atoms can be doped into 4,12,2-G stably and lead to band gap opening.After doping,the interaction between Fe-4,12,2-G and CO is significantly enhanced and chemisorption occurs.The maximum adsorption energy reaches-1.606 e V.Meanwhile,the charge transfer between them increases from 0.009e to 0.196e.Moreover,the electric field can effectively regulate the adsorption ability of the Fe-4,12,2-G system,which is expected to achieve the capture and release of CO.Our study is helpful to promote applications of two-dimensional carbon materials in gas sensing and to provide new ideas for reversible CO sensor research.