The author investigates the relationships of some potential objects for a right Markov process and the same objects for the Girsanov transformed process induced byα-excessive function including Revuz measures, energy...The author investigates the relationships of some potential objects for a right Markov process and the same objects for the Girsanov transformed process induced byα-excessive function including Revuz measures, energy functionals, capacities and Lévy systems in this paper.展开更多
The rapid evolution of unmanned aerial vehicle(UAV)technology and autonomous capabilities has positioned UAV as promising last-mile delivery means.Vehicle and onboard UAV collaborative delivery is introduced as a nove...The rapid evolution of unmanned aerial vehicle(UAV)technology and autonomous capabilities has positioned UAV as promising last-mile delivery means.Vehicle and onboard UAV collaborative delivery is introduced as a novel delivery mode.Spatiotemporal collaboration,along with energy consumption with payload and wind conditions play important roles in delivery route planning.This paper introduces the traveling salesman problem with time window and onboard UAV(TSPTWOUAV)and emphasizes the consideration of real-world scenarios,focusing on time collaboration and energy consumption with wind and payload.To address this,a mixed integer linear programming(MILP)model is formulated to minimize the energy consumption costs of vehicle and UAV.Furthermore,an adaptive large neighborhood search(ALNS)algorithm is applied to identify high-quality solutions efficiently.The effectiveness of the proposed model and algorithm is validated through numerical tests on real geographic instances and sensitivity analysis of key parameters is conducted.展开更多
With the increasing penetration of renewable energy in power systems,grid structures and operational paradigms are undergoing profound transformations.When subjected to disturbances,the interaction between power elect...With the increasing penetration of renewable energy in power systems,grid structures and operational paradigms are undergoing profound transformations.When subjected to disturbances,the interaction between power electronic devices and dynamic loads introduces strongly nonlinear dynamic characteristics in grid voltage responses,posing significant threats to system security and stability.To achieve reliable short-term voltage stability assessment under large-scale renewable integration,this paper innovatively proposes a response-driven online assessment method based on energy function theory.First,energy modeling of system components is performed based on energy function theory,followed by analysis of energy interaction mechanisms during voltage instability.To address the challenge of traditional energy functions in online applications,a convolutional neural network-long short-term memory(CNNLSTM)hybrid artificial Intelligence approach is introduced.By quantifying the contribution of each energy component to voltage stability,key energy terms are identified.The measurable electrical quantities corresponding to these key energies serve as inputs,while the energy at the voltage unstable equilibrium point(UEP)obtained from offline simulations is used as both the energy threshold and the output of the artificial intelligence model,enabling the construction of an artificial intelligence model for energy threshold prediction.The measurable electrical quantities corresponding to these key energies serve as inputs,while the energy at the unstable equilibrium point(UEP)obtained from offline simulations acts as the output,enabling the construction of an artificial intelligence model for energy threshold prediction.Real-time response data are fed into the model to predict the system's instantaneous energy threshold,which is then compared with the transient energy at fault clearance to evaluate stability.Validation on both a 3-machine,10-bus system and the New England 10-machine,39-bus system confirms the method's adaptability and accuracy.The simulation results demonstrate that the proposed short-term voltage stability assessment model outperforms other methods in both accuracy and computational efficiency.展开更多
With the rapid development of low-altitude economy and unmanned aerial vehicles (UAVs) deployment technology, aerial-ground collaborative delivery (AGCD) is emerging as a novel mode of last-mile delivery, where the ve...With the rapid development of low-altitude economy and unmanned aerial vehicles (UAVs) deployment technology, aerial-ground collaborative delivery (AGCD) is emerging as a novel mode of last-mile delivery, where the vehicle and its onboard UAVs are utilized efficiently. Vehicles not only provide delivery services to customers but also function as mobile ware-houses and launch/recovery platforms for UAVs. This paper addresses the vehicle routing problem with UAVs considering time window and UAV multi-delivery (VRPU-TW&MD). A mixed integer linear programming (MILP) model is developed to mini-mize delivery costs while incorporating constraints related to UAV energy consumption. Subsequently, a micro-evolution aug-mented large neighborhood search (MEALNS) algorithm incor-porating adaptive large neighborhood search (ALNS) and micro-evolution mechanism is proposed. Numerical experiments demonstrate the effectiveness of both the model and algorithm in solving the VRPU-TW&MD. The impact of key parameters on delivery performance is explored by sensitivity analysis.展开更多
A formula for energy functionals of a Markov process and its subprocess will be given in this paper. This generalizes a formula in [1]. We also use this formula to get some important consequences.
Taking AuCu3-type sublattice system as an example, three discoveries have been presented: First, the third barrier hindering the progress in metal materials science is that researchers have got used to recognizing exp...Taking AuCu3-type sublattice system as an example, three discoveries have been presented: First, the third barrier hindering the progress in metal materials science is that researchers have got used to recognizing experimental phenomena of alloy phase transitions during extremely slow variation in temperature by equilibrium thinking mode and then taking erroneous knowledge of experimental phenomena as selected information for establishing Gibbs energy function and so-called equilibrium phase diagram. Second, the equilibrium holographic network phase diagrams of AuCu3-type sublattice system may be used to describe systematic correlativity of the composition?temperature-dependent alloy gene arranging structures and complete thermodynamic properties, and to be a standard for studying experimental subequilibrium order-disorder transition. Third, the equilibrium transition of each alloy is a homogeneous single-phase rather than a heterogeneous two-phase, and there exists a single-phase boundary curve without two-phase region of the ordered and disordered phases; the composition and temperature of the top point on the phase-boundary curve are far away from the ones of the critical point of the AuCu3 compound.展开更多
Taking Au3Cu-type sublattice system as an example, three discoveries have been presented. First, the fourth barrier to hinder the progress of metal materials science is that today’s researchers do not understand that...Taking Au3Cu-type sublattice system as an example, three discoveries have been presented. First, the fourth barrier to hinder the progress of metal materials science is that today’s researchers do not understand that the Gibbs energy function of an alloy phase should be derived from Gibbs energy partition function constructed of alloy gene sequence and their Gibbs energy sequence. Second, the six rules for establishing alloy gene Gibbs energy partition function have been discovered, and it has been specially proved that the probabilities of structure units occupied at the Gibbs energy levels in the degeneracy factor for calculating configuration entropy should be degenerated as ones of component atoms occupied at the lattice points. Third, the main characteristics unexpected by today’s researchers are as follows. There exists a single-phase boundary curve without two-phase region coexisting by the ordered and disordered phases. The composition and temperature of the top point on the phase-boundary curve are far away from those of the critical point of the Au3Cu compound; At 0 K, the composition of the lowest point on the composition-dependent Gibbs energy curve is notably deviated from that of the Au3Cu compounds. The theoretical limit composition range of long range ordered Au3Cu-type alloys is determined by the first jumping order degree.展开更多
The potential energy curves of the ground state X2∑＋g of the fluorine molecule have been accurately reconstructed employing the Ryderg-Klein-Rees （RKR） method extrapolated by a Hulburt and Hirschfeler potential fu...The potential energy curves of the ground state X2∑＋g of the fluorine molecule have been accurately reconstructed employing the Ryderg-Klein-Rees （RKR） method extrapolated by a Hulburt and Hirschfeler potential function for longer internuclear distances. Solving the corresponding radial one-dimensional Schr？dinger equation of nuclear motion yields 22 bound vibrational levels above v=0. The comparison of these theoretical levels with the experimental data yields a mean absolute deviation of about 7.6 cm^-1 over the 23 levels. The highest vibrational level energy obtained using this method is 13308.16 cm？1 and the relative deviation compared with the experimental datum of 13408.49 cm^-1 is only 0.74%. The value from our method is much closer and more accurate than the value obtained by the quantum mechanical ab initio method by Bytautas. The reported agreement of the vibrational levels and dissociation energy with experiment is contingent upon the potential energy curve of the F2 ground state.展开更多
Using a field equation with a phase factor, a universal analytic potential-energy function applied to the interactions between diatoms or molecules is derived, and five kinds of potential curves of common shapes are o...Using a field equation with a phase factor, a universal analytic potential-energy function applied to the interactions between diatoms or molecules is derived, and five kinds of potential curves of common shapes are obtained adjusting the phase factors. The linear thermal expansion coefficients and Young's moduli of eleven kinds of face-centered cubic (fcc) metals - Al, Cu, Ag, etc. are calculated using the potential-energy function; the computational results are quite consistent with experimental values. Moreover, an analytic relation between the linear thermal expansion coefficients and Young's moduli of fcc metals is given using the potential-energy function. Finally, the force constants of fifty-five kinds of diatomic moleculars with low excitation state are computed using this theory, and they are quite consistent with RKR (Rydberg-Klein-Rees) experimental values.展开更多
In this paper, the electronic states of the ground states and dissociation limits of BC and BC- are correctly determined based on group theory and atomic and molecular reaction statics. The equilibrium geometries, har...In this paper, the electronic states of the ground states and dissociation limits of BC and BC- are correctly determined based on group theory and atomic and molecular reaction statics. The equilibrium geometries, harmonic frequencies and dissociation energies of the ground state of BC and BC- are calculated by using density function theory and quadratic CI method including single and double substitutions. The analytical potential energy functions of these states have been fitted with Murrell-Sorbie potential energy function from our ab initio calculation results. The spectroscopic data （αe, ωe and ωeχe） of each state is calculated via the relation between analytical potential energy function and spectroscopic data. All the calculations are in good agreement with the experimental data.展开更多
The geometric structures of an Nit radical in different external electric fields are optimized by using the density functional B3P86/cc-PVSZ method, and the bond lengths, dipole moments, vibration frequencies and IR s...The geometric structures of an Nit radical in different external electric fields are optimized by using the density functional B3P86/cc-PVSZ method, and the bond lengths, dipole moments, vibration frequencies and IR spectrum are obtained. The potential energy curves are gained by the CCSD （T） method with the same basis set. These results indicate that the physical property parameters and potential energy curves may change with the external electric field, especially in the reverse direction electric field. The potential energy function of zero field is fitted by the Morse potential, and the fitting parameters are in good accordance with the experimental data. The potential energy functions of different external electric fields are fitted adopting the constructed potential model. The fitted critical dissociation electric parameters are shown to be consistent with the numerical calculation, and the relative errors are only 0.27% and 6.61%, hence the constructed model is reliable and accurate. The present results provide an important reference for further study of the molecular spectrum, dynamics and molecular cooling with Stark effect.展开更多
The reasonable dissociation limit of the second excited singlet state B1∏ of ^7LiH molecule is obtained. The accurate dissociation energy and equilibrium geometry of the B^∏ state are calculated using a symmetry-ada...The reasonable dissociation limit of the second excited singlet state B1∏ of ^7LiH molecule is obtained. The accurate dissociation energy and equilibrium geometry of the B^∏ state are calculated using a symmetry-adaptedcluster configuration interaction method in full active space. The whole potential energy curve for the B1H state is obtained over the internuclear distance ranging from about 0.10 nm to 0,54 nm, and has a least-square fit to the analytic Murrell-Sorbie function form. The vertical excitation energy is calculated from the ground state to the B^1∏ state and compared with previous theoretical results. The equilibrium internuclear distance obtained by geometry optimization is found to be quite different from that obtained by single-point energy scanning under the same calculation condition. Based on the analytic potential energy function, the harmonic frequency value of the B^1∏ state is estimated. A comparison of the theoretical calculations of dissociation energies, equilibrium interatomic distances and the analytic potential energy function with those obtained by previous theoretical results clearly shows that the present work is more comprehensive and in better agreement with experiments than previous theories, thus it is an improvement on previous theories.展开更多
The ion source of the electron cyclotron resonance ion thruster （ECRIT） extracts ions from its ECR plasma to generate thrust, and has the property of low gas consumption （2 seem, standard-state cubic centimeter per...The ion source of the electron cyclotron resonance ion thruster （ECRIT） extracts ions from its ECR plasma to generate thrust, and has the property of low gas consumption （2 seem, standard-state cubic centimeter per minute） and high durability. Due to the indispensable effects of the primary electron in gas discharge, it is important to experimentally clarify the electron energy structure within the ion source of the ECRIT through analyzing the electron energy distribution function （EEDF） of the plasma inside the thruster. In this article the Langmuir probe diagnosing method was used to diagnose the EEDF, from which the effective electron temperature, plasma density and the electron energy probability function （EEPF） were deduced. The experimental results show that the magnetic field influences the curves of EEDF and EEPF and make the effective plasma parameter nonuniform. The diagnosed electron temperature and density from sample points increased from 4 eV/2 ×10^16 m-3 to 10 eV/4×10^16 m-3 with increasing distances from both the axis and the screen grid of the ion source. Electron temperature and density peaking near the wall coincided with the discharge process. However, a double Maxwellian electron distribution was unexpectedly observed at the position near the axis of the ion source and about 30 mm from the screen grid. Besides, the double Maxwellian electron distribution was more likely to emerge at high power and a low gas flow rate. These phenomena were believed to relate to the arrangements of the gas inlets and the magnetic field where the double Maxwellian electron distribution exits. The results of this research may enhance the understanding of the plasma generation process in the ion source of this type and help to improve its performance.展开更多
The comparison between single-point energy scanning （SPES） and geometry optimization （OPT） in determining the equilibrium geometries of c^3∑g^＋ and B^1-Пu states of dimer 7Li2 is made at numerous basis sets by ...The comparison between single-point energy scanning （SPES） and geometry optimization （OPT） in determining the equilibrium geometries of c^3∑g^＋ and B^1-Пu states of dimer 7Li2 is made at numerous basis sets by using a symmetryadapted-cluster configuration-interaztion （SAC-CI） method in the Gaussian 03 program package. In this paper the difference of the equilibrium geometries obtained by SPES and by OPT is reported. The results obtained by SPES are found to be more reasonable than those obtained by OPT in full active space at the present SAC-CI level of theory. And the conclusion is attained that the cc-PVTZ is a most suitable basis set for these states. The calculated dissociation energies and equilibrium geometries are 0.8818 eV and 0.3090 nm for c^3∑g^＋ state, and 0.3668 eV and 0.2932 nm for B^1-Пu state respectively. The potential energy curves are calculated over a wide internuclear distance range from about 2.5α0 to 37α0 and have a least-squares fit into the Murrell-Sorbie function. According to the calculated analytic potential energy functions, the harmonic frequencies （We） and other spectroscopic data （ωeXe, Be and αe） are calculated. Comparison of the theoretical determinations at present work with the experiments and other theories clearly shows that the present work is the most complete effort and thus represents an improvement over previous theoretical results.展开更多
In automatic visual inspection, the object image subspace should be segmented and matched quickly so that the affine relationship can be built between the template image and the sample image. When the interference is ...In automatic visual inspection, the object image subspace should be segmented and matched quickly so that the affine relationship can be built between the template image and the sample image. When the interference is strong and the illumination is uneven, for example in an industrial application, this can make it difficult to obtain an objects subspace quickly and accurately in real-time. In this paper, a novel strategy is proposed to adopt discrete radial search paths instead of searching all points in an image. Therefore, the searching time can be substantially reduced. In order to reduce the influence coming from the industrial environment, the paper proposes another method that is local energy level set segmentation, which can locate the object subspace more efficiently and accurately. The detection of ＂crown caps＂ is presented as an example in this paper. Detection effects and computing time are compared between several detection methods, and the mechanisms of inspection have also been analyzed.展开更多
Online monitoring and diagnosis of production processes face great challenges due to the nonlinearity and multivariate of complex industrial processes.Traditional process monitoring methods employ kernel function or m...Online monitoring and diagnosis of production processes face great challenges due to the nonlinearity and multivariate of complex industrial processes.Traditional process monitoring methods employ kernel function or multilayer neural networks to solve the nonlinear mapping problem of data.However,the above methods increase the model complexity and are not interpretable,leading to difficulties in subsequent fault recognition/diagnosis/location.A process monitoring and diagnosis method based on the free energy of Gaussian-Bernoulli restricted Boltzmann machine(GBRBM-FE)was proposed.Firstly,a GBRBM network was established to make the probability distribution of the reconstructed data as close as possible to the probability distribution of the raw data.On this basis,the weights and biases in GBRBM network were used to construct F statistics,which represents the free energy of the sample.The smaller the energy of the sample is,the more normal the sample is.Therefore,F statistics can be used to monitor the production process.To diagnose fault variables,the F statistic for each sample was decomposed to obtain the Fv statistic for each variable.By analyzing the deviation degree between the corresponding variables of abnormal samples and normal samples,the cause of process abnormalities can be accurately located.The application of converter steelmaking process demonstrates that the proposed method outperforms the traditional methods,in terms of fault monitoring and diagnosis performance.展开更多
This paper applies the symmetry-aziapted-cluster/symmetry-adapted-cluster configuration-interaction （SAC/SACCI） method to optimize the structures for X^1∑^＋, A^1 Ⅱ and C^1 ∑^- states of SiO molecule with the bas...This paper applies the symmetry-aziapted-cluster/symmetry-adapted-cluster configuration-interaction （SAC/SACCI） method to optimize the structures for X^1∑^＋, A^1 Ⅱ and C^1 ∑^- states of SiO molecule with the basis sets D95＋＋, 6-311＋＋G and 6-311＋＋G^＊＊. Comparing the obtained results with the experiments, it gets the conclusion that the basis set 6-311＋＋G^＊＊ is most suitable for the optimal structure calculations of X^1.∑^＋, A^Ⅱ and C^1∑^- states of SiO molecule. The whole potential energy curves for these electronic states are further scanned by using SAC/6-311＋＋G^＊＊ method for the ground state and SAC-CI/6-311＋＋G^＊＊ method for the excited states, then use a least square method to fit Murrell^Sorbie functions, at last the spectroscopic constants and force constants are calculated, which are in good agreement with the experimental data.展开更多
This paper applies the density functional theory method to optimise the structure for X3A state of TiO molecule with the basis sets 6-31G, 6-31＋＋G and 6-311G^＊＊. Comparing the attained results with the experiments...This paper applies the density functional theory method to optimise the structure for X3A state of TiO molecule with the basis sets 6-31G, 6-31＋＋G and 6-311G^＊＊. Comparing the attained results with the experiments, it obtains the conclusion that the basis set 6-31＋＋G is most suitable for the optimal structure calculations of X3A state of TiO molecule. The whole potential energy curve for the electronic state is further scanned by using B3P86/6-31＋＋G method for the ground state, then it uses a least square fitted to Murrell-Sorbie functions, at last it calculates the spectroscopic constants and force constants, which are in better agreement with the experimental data.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
Kinetic energy(KE) functional is crucial to speed up density functional theory calculation. However, deriving it accurately through traditional physics reasoning is challenging. We develop a generally applicable KE fu...Kinetic energy(KE) functional is crucial to speed up density functional theory calculation. However, deriving it accurately through traditional physics reasoning is challenging. We develop a generally applicable KE functional estimator for a one-dimensional (1D) extended system using a machine learning method. Our end-to-end solution combines the dimensionality reduction method with the Gaussian process regression, and simple scaling method to adapt to various 1D lattices. In addition to reaching chemical accuracy in KE calculation, our estimator also performs well on KE functional derivative prediction. Integrating this machine learning KE functional into the current orbital free density functional theory scheme is able to provide us with expected ground state electron density.展开更多
基金supported by the National Natural Science Foundation of China(No.11201221)the Natural Science Foundation of Jiangsu Province(No.BK2012468)
文摘The author investigates the relationships of some potential objects for a right Markov process and the same objects for the Girsanov transformed process induced byα-excessive function including Revuz measures, energy functionals, capacities and Lévy systems in this paper.
基金Fundamental Research Funds for the Central Universities(2024JBZX038)National Natural Science F oundation of China(62076023)。
文摘The rapid evolution of unmanned aerial vehicle(UAV)technology and autonomous capabilities has positioned UAV as promising last-mile delivery means.Vehicle and onboard UAV collaborative delivery is introduced as a novel delivery mode.Spatiotemporal collaboration,along with energy consumption with payload and wind conditions play important roles in delivery route planning.This paper introduces the traveling salesman problem with time window and onboard UAV(TSPTWOUAV)and emphasizes the consideration of real-world scenarios,focusing on time collaboration and energy consumption with wind and payload.To address this,a mixed integer linear programming(MILP)model is formulated to minimize the energy consumption costs of vehicle and UAV.Furthermore,an adaptive large neighborhood search(ALNS)algorithm is applied to identify high-quality solutions efficiently.The effectiveness of the proposed model and algorithm is validated through numerical tests on real geographic instances and sensitivity analysis of key parameters is conducted.
基金the State Grid Shanxi Electric Power Company Science and Technology Project“Smart distribution network with a high proportion of distributed wind storage adaptability assessment and improvement strategy research”(520530230024).
文摘With the increasing penetration of renewable energy in power systems,grid structures and operational paradigms are undergoing profound transformations.When subjected to disturbances,the interaction between power electronic devices and dynamic loads introduces strongly nonlinear dynamic characteristics in grid voltage responses,posing significant threats to system security and stability.To achieve reliable short-term voltage stability assessment under large-scale renewable integration,this paper innovatively proposes a response-driven online assessment method based on energy function theory.First,energy modeling of system components is performed based on energy function theory,followed by analysis of energy interaction mechanisms during voltage instability.To address the challenge of traditional energy functions in online applications,a convolutional neural network-long short-term memory(CNNLSTM)hybrid artificial Intelligence approach is introduced.By quantifying the contribution of each energy component to voltage stability,key energy terms are identified.The measurable electrical quantities corresponding to these key energies serve as inputs,while the energy at the voltage unstable equilibrium point(UEP)obtained from offline simulations is used as both the energy threshold and the output of the artificial intelligence model,enabling the construction of an artificial intelligence model for energy threshold prediction.The measurable electrical quantities corresponding to these key energies serve as inputs,while the energy at the unstable equilibrium point(UEP)obtained from offline simulations acts as the output,enabling the construction of an artificial intelligence model for energy threshold prediction.Real-time response data are fed into the model to predict the system's instantaneous energy threshold,which is then compared with the transient energy at fault clearance to evaluate stability.Validation on both a 3-machine,10-bus system and the New England 10-machine,39-bus system confirms the method's adaptability and accuracy.The simulation results demonstrate that the proposed short-term voltage stability assessment model outperforms other methods in both accuracy and computational efficiency.
基金supported by the Fundamental Research Funds for the Central Universities(2024JBZX038)the National Natural Science Foundation of China(62076023).
文摘With the rapid development of low-altitude economy and unmanned aerial vehicles (UAVs) deployment technology, aerial-ground collaborative delivery (AGCD) is emerging as a novel mode of last-mile delivery, where the vehicle and its onboard UAVs are utilized efficiently. Vehicles not only provide delivery services to customers but also function as mobile ware-houses and launch/recovery platforms for UAVs. This paper addresses the vehicle routing problem with UAVs considering time window and UAV multi-delivery (VRPU-TW&MD). A mixed integer linear programming (MILP) model is developed to mini-mize delivery costs while incorporating constraints related to UAV energy consumption. Subsequently, a micro-evolution aug-mented large neighborhood search (MEALNS) algorithm incor-porating adaptive large neighborhood search (ALNS) and micro-evolution mechanism is proposed. Numerical experiments demonstrate the effectiveness of both the model and algorithm in solving the VRPU-TW&MD. The impact of key parameters on delivery performance is explored by sensitivity analysis.
文摘A formula for energy functionals of a Markov process and its subprocess will be given in this paper. This generalizes a formula in [1]. We also use this formula to get some important consequences.
基金Project(51071181)supported by the National Natural Science Foundation of ChinaProject(2013FJ4043)supported by the Natural Science Foundation of Hunan Province,China
文摘Taking AuCu3-type sublattice system as an example, three discoveries have been presented: First, the third barrier hindering the progress in metal materials science is that researchers have got used to recognizing experimental phenomena of alloy phase transitions during extremely slow variation in temperature by equilibrium thinking mode and then taking erroneous knowledge of experimental phenomena as selected information for establishing Gibbs energy function and so-called equilibrium phase diagram. Second, the equilibrium holographic network phase diagrams of AuCu3-type sublattice system may be used to describe systematic correlativity of the composition?temperature-dependent alloy gene arranging structures and complete thermodynamic properties, and to be a standard for studying experimental subequilibrium order-disorder transition. Third, the equilibrium transition of each alloy is a homogeneous single-phase rather than a heterogeneous two-phase, and there exists a single-phase boundary curve without two-phase region of the ordered and disordered phases; the composition and temperature of the top point on the phase-boundary curve are far away from the ones of the critical point of the AuCu3 compound.
基金Project(51071181)supported by the National Natural Science Foundation of ChinaProject(2013FJ4043)supported by the Natural Science Foundation of Hunan Province,China
文摘Taking Au3Cu-type sublattice system as an example, three discoveries have been presented. First, the fourth barrier to hinder the progress of metal materials science is that today’s researchers do not understand that the Gibbs energy function of an alloy phase should be derived from Gibbs energy partition function constructed of alloy gene sequence and their Gibbs energy sequence. Second, the six rules for establishing alloy gene Gibbs energy partition function have been discovered, and it has been specially proved that the probabilities of structure units occupied at the Gibbs energy levels in the degeneracy factor for calculating configuration entropy should be degenerated as ones of component atoms occupied at the lattice points. Third, the main characteristics unexpected by today’s researchers are as follows. There exists a single-phase boundary curve without two-phase region coexisting by the ordered and disordered phases. The composition and temperature of the top point on the phase-boundary curve are far away from those of the critical point of the Au3Cu compound; At 0 K, the composition of the lowest point on the composition-dependent Gibbs energy curve is notably deviated from that of the Au3Cu compounds. The theoretical limit composition range of long range ordered Au3Cu-type alloys is determined by the first jumping order degree.
基金This work was supported by the National Natural Science Foundation of China （No.20273066）.
文摘The potential energy curves of the ground state X2∑＋g of the fluorine molecule have been accurately reconstructed employing the Ryderg-Klein-Rees （RKR） method extrapolated by a Hulburt and Hirschfeler potential function for longer internuclear distances. Solving the corresponding radial one-dimensional Schr？dinger equation of nuclear motion yields 22 bound vibrational levels above v=0. The comparison of these theoretical levels with the experimental data yields a mean absolute deviation of about 7.6 cm^-1 over the 23 levels. The highest vibrational level energy obtained using this method is 13308.16 cm？1 and the relative deviation compared with the experimental datum of 13408.49 cm^-1 is only 0.74%. The value from our method is much closer and more accurate than the value obtained by the quantum mechanical ab initio method by Bytautas. The reported agreement of the vibrational levels and dissociation energy with experiment is contingent upon the potential energy curve of the F2 ground state.
基金This work was supported by the National Natural Science Foundation of China (No. 40274044).
文摘Using a field equation with a phase factor, a universal analytic potential-energy function applied to the interactions between diatoms or molecules is derived, and five kinds of potential curves of common shapes are obtained adjusting the phase factors. The linear thermal expansion coefficients and Young's moduli of eleven kinds of face-centered cubic (fcc) metals - Al, Cu, Ag, etc. are calculated using the potential-energy function; the computational results are quite consistent with experimental values. Moreover, an analytic relation between the linear thermal expansion coefficients and Young's moduli of fcc metals is given using the potential-energy function. Finally, the force constants of fifty-five kinds of diatomic moleculars with low excitation state are computed using this theory, and they are quite consistent with RKR (Rydberg-Klein-Rees) experimental values.
文摘In this paper, the electronic states of the ground states and dissociation limits of BC and BC- are correctly determined based on group theory and atomic and molecular reaction statics. The equilibrium geometries, harmonic frequencies and dissociation energies of the ground state of BC and BC- are calculated by using density function theory and quadratic CI method including single and double substitutions. The analytical potential energy functions of these states have been fitted with Murrell-Sorbie potential energy function from our ab initio calculation results. The spectroscopic data （αe, ωe and ωeχe） of each state is calculated via the relation between analytical potential energy function and spectroscopic data. All the calculations are in good agreement with the experimental data.
基金Supported by the National Natural Science Foundation of China under Grant Nos 11147158 and 11264020the Jiangxi Province Natural Science Foundation under Grant No 2010GQW0031the Jiangxi Province Scientific Research Program of the Education Bureau under Grant No GJJ12483
文摘The geometric structures of an Nit radical in different external electric fields are optimized by using the density functional B3P86/cc-PVSZ method, and the bond lengths, dipole moments, vibration frequencies and IR spectrum are obtained. The potential energy curves are gained by the CCSD （T） method with the same basis set. These results indicate that the physical property parameters and potential energy curves may change with the external electric field, especially in the reverse direction electric field. The potential energy function of zero field is fitted by the Morse potential, and the fitting parameters are in good accordance with the experimental data. The potential energy functions of different external electric fields are fitted adopting the constructed potential model. The fitted critical dissociation electric parameters are shown to be consistent with the numerical calculation, and the relative errors are only 0.27% and 6.61%, hence the constructed model is reliable and accurate. The present results provide an important reference for further study of the molecular spectrum, dynamics and molecular cooling with Stark effect.
基金Project supported by the National Natural Science Foundation of China （Grant No 10174019）, Henan Innovation for University Prominent Research Talents （2006KYCX002） and the Natural Science Foundation of Henan Province, China （Grant No 2006140008）.Acknowledgment The authors would like to heartily thank Professor Zhu Z H, of Sichuan University, for his helpful discussion about the reasonable dissociation limits at the planning stages of these calculations.
文摘The reasonable dissociation limit of the second excited singlet state B1∏ of ^7LiH molecule is obtained. The accurate dissociation energy and equilibrium geometry of the B^∏ state are calculated using a symmetry-adaptedcluster configuration interaction method in full active space. The whole potential energy curve for the B1H state is obtained over the internuclear distance ranging from about 0.10 nm to 0,54 nm, and has a least-square fit to the analytic Murrell-Sorbie function form. The vertical excitation energy is calculated from the ground state to the B^1∏ state and compared with previous theoretical results. The equilibrium internuclear distance obtained by geometry optimization is found to be quite different from that obtained by single-point energy scanning under the same calculation condition. Based on the analytic potential energy function, the harmonic frequency value of the B^1∏ state is estimated. A comparison of the theoretical calculations of dissociation energies, equilibrium interatomic distances and the analytic potential energy function with those obtained by previous theoretical results clearly shows that the present work is more comprehensive and in better agreement with experiments than previous theories, thus it is an improvement on previous theories.
基金supported by National Natural Science Foundation of China(No.11475137)
文摘The ion source of the electron cyclotron resonance ion thruster （ECRIT） extracts ions from its ECR plasma to generate thrust, and has the property of low gas consumption （2 seem, standard-state cubic centimeter per minute） and high durability. Due to the indispensable effects of the primary electron in gas discharge, it is important to experimentally clarify the electron energy structure within the ion source of the ECRIT through analyzing the electron energy distribution function （EEDF） of the plasma inside the thruster. In this article the Langmuir probe diagnosing method was used to diagnose the EEDF, from which the effective electron temperature, plasma density and the electron energy probability function （EEPF） were deduced. The experimental results show that the magnetic field influences the curves of EEDF and EEPF and make the effective plasma parameter nonuniform. The diagnosed electron temperature and density from sample points increased from 4 eV/2 ×10^16 m-3 to 10 eV/4×10^16 m-3 with increasing distances from both the axis and the screen grid of the ion source. Electron temperature and density peaking near the wall coincided with the discharge process. However, a double Maxwellian electron distribution was unexpectedly observed at the position near the axis of the ion source and about 30 mm from the screen grid. Besides, the double Maxwellian electron distribution was more likely to emerge at high power and a low gas flow rate. These phenomena were believed to relate to the arrangements of the gas inlets and the magnetic field where the double Maxwellian electron distribution exits. The results of this research may enhance the understanding of the plasma generation process in the ion source of this type and help to improve its performance.
基金Project supported by the National Natural Science Foundation of China （Grant No 10574039）, the Henan Innovation for University Prominent Research Talents （Grant No 2006KYCX002） and the National Natural Science Foundation of Education Bureau of Henan Province, China （Grant No 2007140015）. We heartily thank Professor Zhu Zheng-Hem of Sichuan University for his helpful discussion about the reasonable dissociation stages of these calculations limits during the planning
文摘The comparison between single-point energy scanning （SPES） and geometry optimization （OPT） in determining the equilibrium geometries of c^3∑g^＋ and B^1-Пu states of dimer 7Li2 is made at numerous basis sets by using a symmetryadapted-cluster configuration-interaztion （SAC-CI） method in the Gaussian 03 program package. In this paper the difference of the equilibrium geometries obtained by SPES and by OPT is reported. The results obtained by SPES are found to be more reasonable than those obtained by OPT in full active space at the present SAC-CI level of theory. And the conclusion is attained that the cc-PVTZ is a most suitable basis set for these states. The calculated dissociation energies and equilibrium geometries are 0.8818 eV and 0.3090 nm for c^3∑g^＋ state, and 0.3668 eV and 0.2932 nm for B^1-Пu state respectively. The potential energy curves are calculated over a wide internuclear distance range from about 2.5α0 to 37α0 and have a least-squares fit into the Murrell-Sorbie function. According to the calculated analytic potential energy functions, the harmonic frequencies （We） and other spectroscopic data （ωeXe, Be and αe） are calculated. Comparison of the theoretical determinations at present work with the experiments and other theories clearly shows that the present work is the most complete effort and thus represents an improvement over previous theoretical results.
文摘In automatic visual inspection, the object image subspace should be segmented and matched quickly so that the affine relationship can be built between the template image and the sample image. When the interference is strong and the illumination is uneven, for example in an industrial application, this can make it difficult to obtain an objects subspace quickly and accurately in real-time. In this paper, a novel strategy is proposed to adopt discrete radial search paths instead of searching all points in an image. Therefore, the searching time can be substantially reduced. In order to reduce the influence coming from the industrial environment, the paper proposes another method that is local energy level set segmentation, which can locate the object subspace more efficiently and accurately. The detection of ＂crown caps＂ is presented as an example in this paper. Detection effects and computing time are compared between several detection methods, and the mechanisms of inspection have also been analyzed.
基金the financial support from the National Key R&D Program of China(Grant No.2020YFA0405700).
文摘Online monitoring and diagnosis of production processes face great challenges due to the nonlinearity and multivariate of complex industrial processes.Traditional process monitoring methods employ kernel function or multilayer neural networks to solve the nonlinear mapping problem of data.However,the above methods increase the model complexity and are not interpretable,leading to difficulties in subsequent fault recognition/diagnosis/location.A process monitoring and diagnosis method based on the free energy of Gaussian-Bernoulli restricted Boltzmann machine(GBRBM-FE)was proposed.Firstly,a GBRBM network was established to make the probability distribution of the reconstructed data as close as possible to the probability distribution of the raw data.On this basis,the weights and biases in GBRBM network were used to construct F statistics,which represents the free energy of the sample.The smaller the energy of the sample is,the more normal the sample is.Therefore,F statistics can be used to monitor the production process.To diagnose fault variables,the F statistic for each sample was decomposed to obtain the Fv statistic for each variable.By analyzing the deviation degree between the corresponding variables of abnormal samples and normal samples,the cause of process abnormalities can be accurately located.The application of converter steelmaking process demonstrates that the proposed method outperforms the traditional methods,in terms of fault monitoring and diagnosis performance.
基金Project supported by the Basic Research Program of Education Bureau of Henan Province of China (Grant No 2008A140006)
文摘This paper applies the symmetry-aziapted-cluster/symmetry-adapted-cluster configuration-interaction （SAC/SACCI） method to optimize the structures for X^1∑^＋, A^1 Ⅱ and C^1 ∑^- states of SiO molecule with the basis sets D95＋＋, 6-311＋＋G and 6-311＋＋G^＊＊. Comparing the obtained results with the experiments, it gets the conclusion that the basis set 6-311＋＋G^＊＊ is most suitable for the optimal structure calculations of X^1.∑^＋, A^Ⅱ and C^1∑^- states of SiO molecule. The whole potential energy curves for these electronic states are further scanned by using SAC/6-311＋＋G^＊＊ method for the ground state and SAC-CI/6-311＋＋G^＊＊ method for the excited states, then use a least square method to fit Murrell^Sorbie functions, at last the spectroscopic constants and force constants are calculated, which are in good agreement with the experimental data.
基金supported by the Basic Research Program of Education Bureau of Henan Province,China (Grant No.2010A140008)the National Natural Science Foundation of China (Grant No.10774039)the Natural Science Foundation of Henan Province,China (Grant No.092300410249)
文摘This paper applies the density functional theory method to optimise the structure for X3A state of TiO molecule with the basis sets 6-31G, 6-31＋＋G and 6-311G^＊＊. Comparing the attained results with the experiments, it obtains the conclusion that the basis set 6-31＋＋G is most suitable for the optimal structure calculations of X3A state of TiO molecule. The whole potential energy curve for the electronic state is further scanned by using B3P86/6-31＋＋G method for the ground state, then it uses a least square fitted to Murrell-Sorbie functions, at last it calculates the spectroscopic constants and force constants, which are in better agreement with the experimental data.
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Supported by the Hong Kong Research Grants Council (Project No.GRF16300918)the National Key R&D Program of China(Grant Nos.2016YFA0300603 and 2016YFA0302400)the National Natural Science Foundation of China (Grant No.11774398)。
文摘Kinetic energy(KE) functional is crucial to speed up density functional theory calculation. However, deriving it accurately through traditional physics reasoning is challenging. We develop a generally applicable KE functional estimator for a one-dimensional (1D) extended system using a machine learning method. Our end-to-end solution combines the dimensionality reduction method with the Gaussian process regression, and simple scaling method to adapt to various 1D lattices. In addition to reaching chemical accuracy in KE calculation, our estimator also performs well on KE functional derivative prediction. Integrating this machine learning KE functional into the current orbital free density functional theory scheme is able to provide us with expected ground state electron density.
