By comprehensively considering the influences of temperature and pressure on fluid density in high temperature and high pressure(HTHP)wells in deepwater fractured formations and the effects of formation fracture defor...By comprehensively considering the influences of temperature and pressure on fluid density in high temperature and high pressure(HTHP)wells in deepwater fractured formations and the effects of formation fracture deformation on well shut-in afterflow,this study couples the shut-in temperature field model,fracture deformation model,and gas flow model to establish a wellbore pressure calculation model incorporating thermo-hydro-mechanical coupling effects.The research analyzes the governing patterns of geothermal gradient,bottomhole pressure difference,drilling fluid pit gain,and kick index on casing head pressure,and establishes a shut-in pressure determination chart for HPHT wells based on coupled model calculation results.The study results show:geothermal gradient,bottomhole pressure difference,and drilling fluid pit gain exhibit positive correlations with casing head pressure;higher kick indices accelerate pressure rising rates while maintaining a constant maximum casing pressure;validation against field case data demonstrates over 95%accuracy in predicting wellbore pressure recovery after shut-in,with the pressure determination chart achieving 97.2%accuracy in target casing head pressure prediction and 98.3%accuracy in target shut-in time.This method enables accurate acquisition of formation pressure after HPHT well shut-in,providing reliable technical support for subsequent well control measures and ensuring safe and efficient development of deepwater and deep hydrocarbon reservoirs.展开更多
In this work,the effects of Co doping on the magnetostructural coupling transformation of Ni_(50-x)Co_(x)Mn_(50-y)Ti_(y)(x=0-15,y=12.5-15)Heusler alloys were systematically investigated through the first-princi-ples c...In this work,the effects of Co doping on the magnetostructural coupling transformation of Ni_(50-x)Co_(x)Mn_(50-y)Ti_(y)(x=0-15,y=12.5-15)Heusler alloys were systematically investigated through the first-princi-ples calculations and experimental verification.The cal-culation result indicates that the doped Co atoms prefer to occupy the Ni sublattice.The Co atoms tend to flock together in terms of the lowest energy principle.Since the formation energy of the austenite is higher than that of the martensite,the alloys will undergo martensitic transfor-mation for the Ni_(50-x)Co_(x)Mn_(37.5)Ti_(12.5)alloys(x=0-12.5).The magnetostructural coupling point of Ni_(50-x)Co_(x)Mn_(37.5)Ti_(12.5)alloys is predicted in the vicinity of x=11-12.Based on the computational composition Ni_(37.5)Co_(12.5)Mn_(37.5)Ti_(12.5),the Ni_(36)Co_(14)Mn_(36)Ti_(14)alloy with magnetostructural coupling near room temperature was experimentally developed by simultaneously increasing the Ti and Co contents.The largest magnetization change(ΔM)and magnetic entropy changes(ΔS_(m))obtained under magnetic field of 5 T for the martensitic transformation in the Ni_(36)Co_(14)Mn_(36)Ti_(14) alloy are about 87.6 A·m^(2)·kg^(-1)and 21 J·kg^(-1)·K^(-1),respectively.The fracture strength and strain for non-textured polycrystalline Ni_(36)Co_(14)Mn_(36)Ti_(14)alloy reach 953 MPa and 12.3%,respectively.The results show that the alloy not only possesses a large magne-tocaloric effect but also has excellent mechanical proper-ties.In addition,the 6 M modulated martensite is evidenced in the Ni-Co-Mn-Ti alloys via transmission electron microscopy technique.展开更多
To perform nuclear reactor simulations in a more realistic manner,the coupling scheme between neutronics and thermal-hydraulics was implemented in the HNET program for both steady-state and transient conditions.For si...To perform nuclear reactor simulations in a more realistic manner,the coupling scheme between neutronics and thermal-hydraulics was implemented in the HNET program for both steady-state and transient conditions.For simplicity,efficiency,and robustness,the matrixfree Newton/Krylov(MFNK)method was applied to the steady-state coupling calculation.In addition,the optimal perturbation size was adopted to further improve the convergence behavior of the MFNK.For the transient coupling simulation,the operator splitting method with a staggered time mesh was utilized to balance the computational cost and accuracy.Finally,VERA Problem 6 with power and boron perturbation and the NEACRP transient benchmark were simulated for analysis.The numerical results show that the MFNK method can outperform Picard iteration in terms of both efficiency and robustness for a wide range of problems.Furthermore,the reasonable agreement between the simulation results and the reference results for the NEACRP transient benchmark verifies the capability of predicting the behavior of the nuclear reactor.展开更多
Compared with front engine vehicle, the windward side’s flow field in cooling model of rear engine bus is complicated and it can’t be calculated by means of 1D model. For this problem, this paper has used Star-CCM t...Compared with front engine vehicle, the windward side’s flow field in cooling model of rear engine bus is complicated and it can’t be calculated by means of 1D model. For this problem, this paper has used Star-CCM to build a 3D simulation model of cooling system, engine compartment and complete vehicle. Then, it had a 1D/3D coupling calculation on cooling system with Kuli software. It could be helpful in the optimization design of the flow field of rear engine compartment and optimization match of cooling system.展开更多
This paper reports that an exact quantum close coupling calculation is carried out for rotational excitation in Ne HF collisions on the available anisotropic potential. Partial cross sections are obtained separately a...This paper reports that an exact quantum close coupling calculation is carried out for rotational excitation in Ne HF collisions on the available anisotropic potential. Partial cross sections are obtained separately at the incident energies of 48.35, 75, 120 and 150meV. The reliability of the results is demonstrated by comparison with previously published theoretical findings. Based on the calculations, the effect of the potential energy surface on the excitation partial cross sections is discussed in detail.展开更多
The response of fuel-tank-sloshing to aircraft maneuver is a difficult mathematical problem to be solved. Beginning with setting up the mechanical model and the respective mathematical model, this paper uses both F.E....The response of fuel-tank-sloshing to aircraft maneuver is a difficult mathematical problem to be solved. Beginning with setting up the mechanical model and the respective mathematical model, this paper uses both F.E. and B.E.M. to imitate the sloshing process. The paper has developed some special techniques to deal with strong nonlinear characteristics, and provided satisfactory numerical results of displacements and stress for low frequency, resonance, high frequency and fuel tank dynamic response characteristics. The program not only assures convergence and stability of the solution, but also has the function of graphic display. It is a valuable technique to deal with the strong nonlinear oscillation of fuel tank with large amplitude and moving boundary condition on free surface.展开更多
In order to further achieve the balance between the calculation accuracy and efficiency of the transient analysis of the aero-engine disc cavity system,an Optimized Time-adaptive Aerother-mal Coupling calculation(OTAC...In order to further achieve the balance between the calculation accuracy and efficiency of the transient analysis of the aero-engine disc cavity system,an Optimized Time-adaptive Aerother-mal Coupling calculation(OTAC)method has been proposed.It combines one-dimensional tran-sient calculation of air system,Conventional Sequence Staggered(CSS)method,Time-adaptive Aerothermal Coupling calculation(TAC)method and differential evolution optimization algorithm to obtain an efficient and high-precision aerothermal coupling calculation method of air system.Considering both the heat conduction in the solid domain and the flow in the fluid domain as unsteady states in the OTAC,the interaction of fluid-solid information within a single coupling time step size was implemented based on the CSS method.Furthermore,the coupling time step size was automatically adjusted with the number of iterations by using the Proportional-Integral-Deri vative(PID)controller.Results show that when compared with the traditional loosely coupling method with a fixed time step size,the computational accuracy and efficiency of the OTAC method are improved by 8.9%and 30%,respectively.Compared with the tight coupling calculation,the OTAC method can achieve a speedup of 1 to 2 orders of magnitude,while the calculation error is maintained within 6.1%.展开更多
Based on the two-component relativistic effective core potential and matched basis sets cc-pwcvnz-pp （n=Q, 5）, combining the completed basis-set extrapolation of electronic correlation energy and the fourth-order po...Based on the two-component relativistic effective core potential and matched basis sets cc-pwcvnz-pp （n=Q, 5）, combining the completed basis-set extrapolation of electronic correlation energy and the fourth-order polynomial fitting technique, the bond length and spectroscopic constants of Hg2 are studied by the coupled cluster theory with spin-orbit coupling. Spin-orbit coupling is included in the post Hartree-Fock procedure, i.e., in the coupled- cluster iteration, to obtain more reliable theoretical results. The results show that our theoretical values agree with the experimental values very well and will be helpful to understand the spectral character of Hg2.展开更多
In the aerospace sector,the soft magnetic materials of Hermetically Sealed Electromagnetic Relays(HSERs)are critical in forming magnetic circuits.Conventional soft magnetic materials,primarily magnetic iron,have been ...In the aerospace sector,the soft magnetic materials of Hermetically Sealed Electromagnetic Relays(HSERs)are critical in forming magnetic circuits.Conventional soft magnetic materials,primarily magnetic iron,have been unable to meet the development trend of fast-response,miniaturized,and lightweight aerospace and aviation systems.This paper applies circuit theory and electromagnetics theory to establish a Field-Circuit Coupling Mathematical Model(FCCMM)for dynamic response analysis of HSERs.This model centers on inductance calculation,with the core's permeability and saturation magnetic flux density as critical parameters.Based on this model,for a specific type of HSER,this paper introduced three alloys with key parameters different from magnetic iron,then tested the magnetic characteristic curves of these four soft magnetic materials,followed by simulations to obtain the electromagnetic characteristics of digital mock-ups corresponding to these four materials,compared and validated the dynamic responses corresponding to these four soft magnetic materials finally.Based on the theoretical model analysis results,this paper designed a lightweight coil to minimize response time,made prototypes,set up test systems,and tested dynamic characteristics.The experimental results indicate that the nanocrystalline alloy1K107B exhibits the most significant optimization,reducing the closing time by 40.48%and achieving a weight reduction of 6.53%.展开更多
Clarifying how spinel inversion affects the magnetic coupling nature at antiphase boundaries(APBs)is crucial for understanding the intriguing magnetic behaviors of spinel ferrites.Here,MgFe_(2)O_(4) films with an inve...Clarifying how spinel inversion affects the magnetic coupling nature at antiphase boundaries(APBs)is crucial for understanding the intriguing magnetic behaviors of spinel ferrites.Here,MgFe_(2)O_(4) films with an inversion coefficient of 2/3 are grown on MgO substrates using pulsed laser deposition(PLD).In-vestigations by state-of-the-art transmission electron microscopy suggest that two types of APBs are formed on the MgFe_(2)O_(4){110}crystal planes.The typeⅠand typeⅡAPBs have the crystal translation of(1/4)a[110]+(1/6)a[1(1)2]and(1/4)a[110]at the boundary,respectively.First-principles calculations reveal that both typeⅠand typeⅡAPBs tend to form antiferromagnetic coupling when the inversion co-efficient in MgFe_(2)O_(4) is zero.When the inversion coefficient rises to 2/3 due to the occupation of Mg^(2+)cations in octahedral sites,the magnetic coupling at the typeⅠAPBs changes to the ferromagnetic cou-pling,while the typeⅡAPBs still remain the antiferromagnetic one.The magnetic coupling modes of the APBs are closely related to the Fe-O-Fe superexchange interaction across the boundaries.Our findings clarify the atomistic mechanism of how spinel inversion affects the magnetic properties of spinel ferrites,which will promote the applications of magnetoelectricity materials with partial inversion.展开更多
To study the temperature distribution and thermal-stress field in different service stages, a two-dimensional model of a turbine blade with thermal barrier coatings is developed, in which the conjugate heat transfer a...To study the temperature distribution and thermal-stress field in different service stages, a two-dimensional model of a turbine blade with thermal barrier coatings is developed, in which the conjugate heat transfer analysis and the decoupled thermal-stress calculation method are adopted. Based on the simulation results, it is found that a non-uniform distribution of temperature appears in different positions of the blade surface, which has directly impacted on stress field. The maximum temperature with a value of 1030 ℃ occurs at the leading edge. During the steady stage, the maximum stress of thermally grown oxide （TGO） appears in the middle of the suction side, reaching 3.75 GPa. At the end stage of cooling, the maximum compressive stress of TGO with a value of-3.5 GPa occurs at the leading edge. Thus, it can be predicted that during the steady stage the dangerous regions may locate at the suction side, while the leadine edge mav be more Drone to failure on cooling.展开更多
A theoretical method to calculate the mode of polyurethane（PU） prepolymers grafted to polyacrylic（PAC） was presented. Using hydroxyethyl acrylate（HEA） as coupling agent, polyurethane-acrylics（PU-AC） hybrid lat...A theoretical method to calculate the mode of polyurethane（PU） prepolymers grafted to polyacrylic（PAC） was presented. Using hydroxyethyl acrylate（HEA） as coupling agent, polyurethane-acrylics（PU-AC） hybrid latexes were prepared with varying HEA level and the reaction of HEA with PU prepolymers at different temperatures, and PU grafted to PAC was experimentally determined. The results show that PU grafted to PAC regularly increased, and the non-grafted and linear free PU regularly decreased with increase in HEA/NCO（isocyanate group）. The grafted PU on PAC was not proportional to HEA. More than half of linear PU prepolymers were grafted to PAC when HEA was at a low level with HEA/NCO at 0.33. While grafted PU increased to 84.80%（mass fraction）, when HEA/NCO increased to 1.0. The results were interpreted based on the theoretical calculation of PU grafted to PAC by the present method.展开更多
A number of critical problems of topology optimization concerning the thermostructural coupling field axe studied at length. The governing equations and topology optimization model for the thermal-structural coupling ...A number of critical problems of topology optimization concerning the thermostructural coupling field axe studied at length. The governing equations and topology optimization model for the thermal-structural coupling field axe derived, with an adjoint method for sensitivity analysis of the thermo-structural coupling field proposed. The optimization algorithm for coupling field topology optimization is investigated and a flowchart of coupling field topology optimization presented. The theory and algorithms axe implemented and verified by two numerical examples.展开更多
The numerical simulation of flow field around Hayabusa capsule loaded with light-weight ablator thermal response coupled with pyrolysis gas flow inside the ablator was carried out. In addition, the radiation from high...The numerical simulation of flow field around Hayabusa capsule loaded with light-weight ablator thermal response coupled with pyrolysis gas flow inside the ablator was carried out. In addition, the radiation from high temperature gas around the capsule was coupled with flow field. Hayabusa capsule reentered the atmosphere about 12 km/sec in velocity and Mach number about 30. During such an atmospheric entry, space vehicle is exposed to very savior aerodynamic heating due to convection and radiation. In this study, Hayabusa capsule was treated as a typical model of the atmospheric entry spacecraft. The light-weight ablator had porous structure, and permeability was an important parameter to analyze flow inside ablator. In this study, permeability was a variable parameter dependent on density of ablator. It is found that the effect of permeability of light-weight ablator was important with this analysis.展开更多
Revealing the magnetic coupling nature of boundary defects is crucial for in-depth understanding of the behavior and properties of magnetic materials and devices.Here,magnetite(i.e.,Fe_(3)O_(4))thin films were grown e...Revealing the magnetic coupling nature of boundary defects is crucial for in-depth understanding of the behavior and properties of magnetic materials and devices.Here,magnetite(i.e.,Fe_(3)O_(4))thin films were grown epitaxially on(100)SrTiOsingle-crystal substrates by pulsed laser deposition.Atomic-scale scanning transmission electron microscopy characterizations reveal that three types of antiphase boundaries(APBs)are formed in the Fe_(3)O_(4)thin film.They are the(100)APB that is formed on the(100)plane with a crystal translation of(1/4)a[011^(-)],the typeⅠand typeⅡ(110)APBs that are both formed on the(110)plane with the same crystal translation of(1/4)a[101]but different terminated atomic planes.The typeⅠ(110)APB is terminated at the atomic plane with mixed tetrahedral-and octahedral-sites Fe atoms,the typeⅡ(110)APB is terminated at the octahedral-site Fe plane.First-principles calculations reveal that the(100)APB and the typeⅠ(110)APB tend to form the ferromagnetic coupling that will not decrease the spin polarization of Fe_(3)O_(4)films,while the typeⅡ(110)APB prefers to form the antiferromagnetic coupling that will degrade the magnetic properties.The magnetic coupling modes of the APBs are closely related to the Fe-O-Fe bond angles across the boundaries.展开更多
Over the last decade,nuclear theory has made dramatic progress in few-body and ab initio many-body calculations.These great advances stem from chiral efective feld theory(xEFT),which provides an efcient expansion and ...Over the last decade,nuclear theory has made dramatic progress in few-body and ab initio many-body calculations.These great advances stem from chiral efective feld theory(xEFT),which provides an efcient expansion and consistent treatment of nuclear forces as inputs of modern many-body calculations,among which the in-medium similarity renormalization group(IMSRG)and its variants play a vital role.On the other hand,signifcant eforts have been made to provide a unifed description of the structure,decay,and reactions of the nuclei as open quantum systems.While a fully comprehensive and microscopic model has yet to be realized,substantial progress over recent decades has enhanced our understanding of open quantum systems around the dripline,which are often characterized by exotic structures and decay modes.To study these interesting phenomena,Gamow coupled-channel(GCC)method,in which the open quantum nature of few-body valence nucleons coupled to a deformed core,has been developed.This review focuses on the developments of the advanced IMSRG and GCC and their applications to nuclear structure and reactions.展开更多
The mechanism of palladium-catalyzed Sonogashira cross-coupling reaction has been studied theoretically by DFT （density functional theory） calculations. The model system studied consists of Pd（PH3）2 as the startin...The mechanism of palladium-catalyzed Sonogashira cross-coupling reaction has been studied theoretically by DFT （density functional theory） calculations. The model system studied consists of Pd（PH3）2 as the starting catalyst complex, phenyl bromide as the substrate and acetylene as the terminal alkyne, without regarding to the co-catalyst and base. Mechanistically and energetically plausible catalytic cycles for the cross-coupling have been identified. The DFT analysis shows that the catalytic cycle occurs in three stages： oxidative addition of phenyl bromide to the palladium center, alkynylation of palladium（Ⅱ） intermediate, and reductive elimination to phenylacetylene. In the oxidative addition, the neutral and anionic pathways have been investigated, which could both give rise to cis-configured palladium（Ⅱ） diphosphine intermediate. Starting from the palladium（Ⅱ） diphosphine intermediate, the only identifiable pathway in alkynylation involves the dissociation of Br group and the formation of square-planar palladium（Ⅱ） intermediate, in which the phenyl and alkynyl groups are oriented cis to each other. Due to the close proximity of phenyl and alkynyl groups, the reductive elimination of phenylacetylene proceeds smoothly.展开更多
The spin-polarized band structures of an ultrathinheterostructure are calculated via first-principles density functional theory.The electron–phonon interaction and the superconducting properties of the ultrathinheter...The spin-polarized band structures of an ultrathinheterostructure are calculated via first-principles density functional theory.The electron–phonon interaction and the superconducting properties of the ultrathinheterostructure are studied by using the fully anisotropic Migdal–Eliashberg theory powered by Wannier–Fourier interpolation.Due to the complex Fermi surface in this low-dimensional system,the electron–phonon interaction and the superconducting gap display significant anisotropy.The temperature dependence of the superconducting gap can be fitted by solving numerically the Bardeen–Cooper–Schrieffer(BCS)gap equation with an adjustable parameter α,suggesting that phonon-mediated mechanism as its superconducting origin.Large Rashba spin-splitting and superconductivity coexist in this heterostructure,suggesting that this hybrid low-dimensional system will have some specific applications.展开更多
In this paper, we present a simple theoretical approach to calculate the multiple ionization of big atoms and molecules induced by very high-q fast projectiles in a strong coupling regime （q/v 〉 1）. The results obt...In this paper, we present a simple theoretical approach to calculate the multiple ionization of big atoms and molecules induced by very high-q fast projectiles in a strong coupling regime （q/v 〉 1）. The results obtained from this approach are in excellent agreement with the available experimental data. A probable scenario of molecular multiple ionization by fast and very high-q projectiles is discussed. The very small computational time required here and the good agreement with the existing experimental data make it a good candidate for studying the multiple ionization of complex molecules under high linear energy transfers.展开更多
Electronic structure and spin-related state coupling at ferromagnetic material （FM）/MgO （FM = Fe, CoFe, CoFeB） interfaces under biaxial strain are evaluated using the first-principles calculations. The CoFeB/MgO i...Electronic structure and spin-related state coupling at ferromagnetic material （FM）/MgO （FM = Fe, CoFe, CoFeB） interfaces under biaxial strain are evaluated using the first-principles calculations. The CoFeB/MgO interface, which is su- perior to the Fe/MgO and CoFe/MgO interfaces, can markedly maintain stable and effective coupling channels for majority- spin A1 state under large biaxial strain. Bonding interactions between Fe, Co, and B atoms and the electron transfer between Bloch states are responsible for the redistribution of the majority-spin A1 state, directly influencing the coupling effect for the strained interfaces. Layer-projected wave function of the majority-spin Al state suggests slower decay rate and more stable transport property in the CoFeB/MgO interface, which is expected to maintain a higher tunneling magnetoresistance （TMR） value under large biaxial strain. This work reveals the internal mechanism for the state coupling al strained FM/MgO interfaces. This study may provide some references to the design and manufacturing of magnetic tunnel .junctions with high tunneling magnetoresistance effect.展开更多
基金Supported by the Joint Fund Key Program of the National Natural Science Foundation of China(U21B2069)Key Research and Development Program of Shandong Province(2022CXGC020407)Basic Science Center Program of the National Natural Science Foundation of China(52288101)。
文摘By comprehensively considering the influences of temperature and pressure on fluid density in high temperature and high pressure(HTHP)wells in deepwater fractured formations and the effects of formation fracture deformation on well shut-in afterflow,this study couples the shut-in temperature field model,fracture deformation model,and gas flow model to establish a wellbore pressure calculation model incorporating thermo-hydro-mechanical coupling effects.The research analyzes the governing patterns of geothermal gradient,bottomhole pressure difference,drilling fluid pit gain,and kick index on casing head pressure,and establishes a shut-in pressure determination chart for HPHT wells based on coupled model calculation results.The study results show:geothermal gradient,bottomhole pressure difference,and drilling fluid pit gain exhibit positive correlations with casing head pressure;higher kick indices accelerate pressure rising rates while maintaining a constant maximum casing pressure;validation against field case data demonstrates over 95%accuracy in predicting wellbore pressure recovery after shut-in,with the pressure determination chart achieving 97.2%accuracy in target casing head pressure prediction and 98.3%accuracy in target shut-in time.This method enables accurate acquisition of formation pressure after HPHT well shut-in,providing reliable technical support for subsequent well control measures and ensuring safe and efficient development of deepwater and deep hydrocarbon reservoirs.
基金financially supported by the National Natural Science Foundation of China (No.51771044)the Natural Science Foundation of Hebei Province (No.E2019501061)+2 种基金the Fundamental Research Funds for the Central Universities (No. N2023027)Program of Introducing Talents of Discipline Innovation to Universities 2.0 (No.BP0719037)LiaoNing Revitalization Talents Program (No.XLYC1802023)
文摘In this work,the effects of Co doping on the magnetostructural coupling transformation of Ni_(50-x)Co_(x)Mn_(50-y)Ti_(y)(x=0-15,y=12.5-15)Heusler alloys were systematically investigated through the first-princi-ples calculations and experimental verification.The cal-culation result indicates that the doped Co atoms prefer to occupy the Ni sublattice.The Co atoms tend to flock together in terms of the lowest energy principle.Since the formation energy of the austenite is higher than that of the martensite,the alloys will undergo martensitic transfor-mation for the Ni_(50-x)Co_(x)Mn_(37.5)Ti_(12.5)alloys(x=0-12.5).The magnetostructural coupling point of Ni_(50-x)Co_(x)Mn_(37.5)Ti_(12.5)alloys is predicted in the vicinity of x=11-12.Based on the computational composition Ni_(37.5)Co_(12.5)Mn_(37.5)Ti_(12.5),the Ni_(36)Co_(14)Mn_(36)Ti_(14)alloy with magnetostructural coupling near room temperature was experimentally developed by simultaneously increasing the Ti and Co contents.The largest magnetization change(ΔM)and magnetic entropy changes(ΔS_(m))obtained under magnetic field of 5 T for the martensitic transformation in the Ni_(36)Co_(14)Mn_(36)Ti_(14) alloy are about 87.6 A·m^(2)·kg^(-1)and 21 J·kg^(-1)·K^(-1),respectively.The fracture strength and strain for non-textured polycrystalline Ni_(36)Co_(14)Mn_(36)Ti_(14)alloy reach 953 MPa and 12.3%,respectively.The results show that the alloy not only possesses a large magne-tocaloric effect but also has excellent mechanical proper-ties.In addition,the 6 M modulated martensite is evidenced in the Ni-Co-Mn-Ti alloys via transmission electron microscopy technique.
基金supported by the China Postdoctoral Science Foundation(No.2021M703045)the National Natural Science Foundation of China(No.12075067)the National Key R&D Program of China(No.2018YFE0180900).
文摘To perform nuclear reactor simulations in a more realistic manner,the coupling scheme between neutronics and thermal-hydraulics was implemented in the HNET program for both steady-state and transient conditions.For simplicity,efficiency,and robustness,the matrixfree Newton/Krylov(MFNK)method was applied to the steady-state coupling calculation.In addition,the optimal perturbation size was adopted to further improve the convergence behavior of the MFNK.For the transient coupling simulation,the operator splitting method with a staggered time mesh was utilized to balance the computational cost and accuracy.Finally,VERA Problem 6 with power and boron perturbation and the NEACRP transient benchmark were simulated for analysis.The numerical results show that the MFNK method can outperform Picard iteration in terms of both efficiency and robustness for a wide range of problems.Furthermore,the reasonable agreement between the simulation results and the reference results for the NEACRP transient benchmark verifies the capability of predicting the behavior of the nuclear reactor.
文摘Compared with front engine vehicle, the windward side’s flow field in cooling model of rear engine bus is complicated and it can’t be calculated by means of 1D model. For this problem, this paper has used Star-CCM to build a 3D simulation model of cooling system, engine compartment and complete vehicle. Then, it had a 1D/3D coupling calculation on cooling system with Kuli software. It could be helpful in the optimization design of the flow field of rear engine compartment and optimization match of cooling system.
基金Project supported by the Natural Science Foundation of the Anhui Education Bureau of Chinathe National Natural Science Foundation of China (Grant No 10676025)
文摘This paper reports that an exact quantum close coupling calculation is carried out for rotational excitation in Ne HF collisions on the available anisotropic potential. Partial cross sections are obtained separately at the incident energies of 48.35, 75, 120 and 150meV. The reliability of the results is demonstrated by comparison with previously published theoretical findings. Based on the calculations, the effect of the potential energy surface on the excitation partial cross sections is discussed in detail.
文摘The response of fuel-tank-sloshing to aircraft maneuver is a difficult mathematical problem to be solved. Beginning with setting up the mechanical model and the respective mathematical model, this paper uses both F.E. and B.E.M. to imitate the sloshing process. The paper has developed some special techniques to deal with strong nonlinear characteristics, and provided satisfactory numerical results of displacements and stress for low frequency, resonance, high frequency and fuel tank dynamic response characteristics. The program not only assures convergence and stability of the solution, but also has the function of graphic display. It is a valuable technique to deal with the strong nonlinear oscillation of fuel tank with large amplitude and moving boundary condition on free surface.
基金support of the National Natural Science Foundation of China (No.52007002)the Science Center for Gas Turbine Project,China (No.P2022-A-II-007-001)the Fundamental Research Funds for the Central Universities,China (No.NS2023010).
文摘In order to further achieve the balance between the calculation accuracy and efficiency of the transient analysis of the aero-engine disc cavity system,an Optimized Time-adaptive Aerother-mal Coupling calculation(OTAC)method has been proposed.It combines one-dimensional tran-sient calculation of air system,Conventional Sequence Staggered(CSS)method,Time-adaptive Aerothermal Coupling calculation(TAC)method and differential evolution optimization algorithm to obtain an efficient and high-precision aerothermal coupling calculation method of air system.Considering both the heat conduction in the solid domain and the flow in the fluid domain as unsteady states in the OTAC,the interaction of fluid-solid information within a single coupling time step size was implemented based on the CSS method.Furthermore,the coupling time step size was automatically adjusted with the number of iterations by using the Proportional-Integral-Deri vative(PID)controller.Results show that when compared with the traditional loosely coupling method with a fixed time step size,the computational accuracy and efficiency of the OTAC method are improved by 8.9%and 30%,respectively.Compared with the tight coupling calculation,the OTAC method can achieve a speedup of 1 to 2 orders of magnitude,while the calculation error is maintained within 6.1%.
基金Supported by the Start-Up Funds of Xi’an Polytechnic University under Grant No BS1211the Scientific Research Program Funded by Shaanxi Provincial Education Department under Grant No 2013JK0679
文摘Based on the two-component relativistic effective core potential and matched basis sets cc-pwcvnz-pp （n=Q, 5）, combining the completed basis-set extrapolation of electronic correlation energy and the fourth-order polynomial fitting technique, the bond length and spectroscopic constants of Hg2 are studied by the coupled cluster theory with spin-orbit coupling. Spin-orbit coupling is included in the post Hartree-Fock procedure, i.e., in the coupled- cluster iteration, to obtain more reliable theoretical results. The results show that our theoretical values agree with the experimental values very well and will be helpful to understand the spectral character of Hg2.
基金supported by the National Natural Science Foundation of China(No.52177134)。
文摘In the aerospace sector,the soft magnetic materials of Hermetically Sealed Electromagnetic Relays(HSERs)are critical in forming magnetic circuits.Conventional soft magnetic materials,primarily magnetic iron,have been unable to meet the development trend of fast-response,miniaturized,and lightweight aerospace and aviation systems.This paper applies circuit theory and electromagnetics theory to establish a Field-Circuit Coupling Mathematical Model(FCCMM)for dynamic response analysis of HSERs.This model centers on inductance calculation,with the core's permeability and saturation magnetic flux density as critical parameters.Based on this model,for a specific type of HSER,this paper introduced three alloys with key parameters different from magnetic iron,then tested the magnetic characteristic curves of these four soft magnetic materials,followed by simulations to obtain the electromagnetic characteristics of digital mock-ups corresponding to these four materials,compared and validated the dynamic responses corresponding to these four soft magnetic materials finally.Based on the theoretical model analysis results,this paper designed a lightweight coil to minimize response time,made prototypes,set up test systems,and tested dynamic characteristics.The experimental results indicate that the nanocrystalline alloy1K107B exhibits the most significant optimization,reducing the closing time by 40.48%and achieving a weight reduction of 6.53%.
基金supported by the National Natural Science Foundation of China(Nos.52125101 and 52271015)Guangdong Major Project of Basic Research,China(No.2021B0301030003)Jihua Laboratory(No.X210141TL210).
文摘Clarifying how spinel inversion affects the magnetic coupling nature at antiphase boundaries(APBs)is crucial for understanding the intriguing magnetic behaviors of spinel ferrites.Here,MgFe_(2)O_(4) films with an inversion coefficient of 2/3 are grown on MgO substrates using pulsed laser deposition(PLD).In-vestigations by state-of-the-art transmission electron microscopy suggest that two types of APBs are formed on the MgFe_(2)O_(4){110}crystal planes.The typeⅠand typeⅡAPBs have the crystal translation of(1/4)a[110]+(1/6)a[1(1)2]and(1/4)a[110]at the boundary,respectively.First-principles calculations reveal that both typeⅠand typeⅡAPBs tend to form antiferromagnetic coupling when the inversion co-efficient in MgFe_(2)O_(4) is zero.When the inversion coefficient rises to 2/3 due to the occupation of Mg^(2+)cations in octahedral sites,the magnetic coupling at the typeⅠAPBs changes to the ferromagnetic cou-pling,while the typeⅡAPBs still remain the antiferromagnetic one.The magnetic coupling modes of the APBs are closely related to the Fe-O-Fe superexchange interaction across the boundaries.Our findings clarify the atomistic mechanism of how spinel inversion affects the magnetic properties of spinel ferrites,which will promote the applications of magnetoelectricity materials with partial inversion.
基金supported by the National Natural Science Foundation of China(Grant Nos.51172192,11272275 and 11002122)the Natural Science Foundation of Hunan Province(Grant No.11JJ4003)the Doctoral Scientific Research Foundation of Xiangtan University(Grant Nos.KZ08022,KZ03013 and KF20140303)
文摘To study the temperature distribution and thermal-stress field in different service stages, a two-dimensional model of a turbine blade with thermal barrier coatings is developed, in which the conjugate heat transfer analysis and the decoupled thermal-stress calculation method are adopted. Based on the simulation results, it is found that a non-uniform distribution of temperature appears in different positions of the blade surface, which has directly impacted on stress field. The maximum temperature with a value of 1030 ℃ occurs at the leading edge. During the steady stage, the maximum stress of thermally grown oxide （TGO） appears in the middle of the suction side, reaching 3.75 GPa. At the end stage of cooling, the maximum compressive stress of TGO with a value of-3.5 GPa occurs at the leading edge. Thus, it can be predicted that during the steady stage the dangerous regions may locate at the suction side, while the leadine edge mav be more Drone to failure on cooling.
基金Supported by the National Natural Science Foundation of China(No20874040)the Research Fund from University of Jinan, China(NoXKY0721)
文摘A theoretical method to calculate the mode of polyurethane（PU） prepolymers grafted to polyacrylic（PAC） was presented. Using hydroxyethyl acrylate（HEA） as coupling agent, polyurethane-acrylics（PU-AC） hybrid latexes were prepared with varying HEA level and the reaction of HEA with PU prepolymers at different temperatures, and PU grafted to PAC was experimentally determined. The results show that PU grafted to PAC regularly increased, and the non-grafted and linear free PU regularly decreased with increase in HEA/NCO（isocyanate group）. The grafted PU on PAC was not proportional to HEA. More than half of linear PU prepolymers were grafted to PAC when HEA was at a low level with HEA/NCO at 0.33. While grafted PU increased to 84.80%（mass fraction）, when HEA/NCO increased to 1.0. The results were interpreted based on the theoretical calculation of PU grafted to PAC by the present method.
基金Project supported by the National Natural Postdoctor Scientific Foundation (No.2005037347)973 Project of China (No.2003CB716207).
文摘A number of critical problems of topology optimization concerning the thermostructural coupling field axe studied at length. The governing equations and topology optimization model for the thermal-structural coupling field axe derived, with an adjoint method for sensitivity analysis of the thermo-structural coupling field proposed. The optimization algorithm for coupling field topology optimization is investigated and a flowchart of coupling field topology optimization presented. The theory and algorithms axe implemented and verified by two numerical examples.
文摘The numerical simulation of flow field around Hayabusa capsule loaded with light-weight ablator thermal response coupled with pyrolysis gas flow inside the ablator was carried out. In addition, the radiation from high temperature gas around the capsule was coupled with flow field. Hayabusa capsule reentered the atmosphere about 12 km/sec in velocity and Mach number about 30. During such an atmospheric entry, space vehicle is exposed to very savior aerodynamic heating due to convection and radiation. In this study, Hayabusa capsule was treated as a typical model of the atmospheric entry spacecraft. The light-weight ablator had porous structure, and permeability was an important parameter to analyze flow inside ablator. In this study, permeability was a variable parameter dependent on density of ablator. It is found that the effect of permeability of light-weight ablator was important with this analysis.
基金supported by the National Natural Science Foundation of China(Nos.51771200,51971224,51801215)LiaoNing Revitalization Talents Program(No.XLYC1802088)+1 种基金the Key Research Program of Frontier Sciences,CAS(No.QYZDY-SSW-JSC027)Ji Hua Laboratory Project X210141TL210 for cooperation。
文摘Revealing the magnetic coupling nature of boundary defects is crucial for in-depth understanding of the behavior and properties of magnetic materials and devices.Here,magnetite(i.e.,Fe_(3)O_(4))thin films were grown epitaxially on(100)SrTiOsingle-crystal substrates by pulsed laser deposition.Atomic-scale scanning transmission electron microscopy characterizations reveal that three types of antiphase boundaries(APBs)are formed in the Fe_(3)O_(4)thin film.They are the(100)APB that is formed on the(100)plane with a crystal translation of(1/4)a[011^(-)],the typeⅠand typeⅡ(110)APBs that are both formed on the(110)plane with the same crystal translation of(1/4)a[101]but different terminated atomic planes.The typeⅠ(110)APB is terminated at the atomic plane with mixed tetrahedral-and octahedral-sites Fe atoms,the typeⅡ(110)APB is terminated at the octahedral-site Fe plane.First-principles calculations reveal that the(100)APB and the typeⅠ(110)APB tend to form the ferromagnetic coupling that will not decrease the spin polarization of Fe_(3)O_(4)films,while the typeⅡ(110)APB prefers to form the antiferromagnetic coupling that will degrade the magnetic properties.The magnetic coupling modes of the APBs are closely related to the Fe-O-Fe bond angles across the boundaries.
基金National Key R&D Program of China under Grant Nos.2023YFA1606400 and 2022YFA1602303National Natural Science Foundation of China under Grants Nos.12335007,12035001,11921006,12347106,12147101,and 12205340+1 种基金Gansu Natural Science Foundation under Grant No.22JR5RA123U.S.Department of Energy(DOE),Office of Science,under SciDAC-5(NUCLEI collaboration)。
文摘Over the last decade,nuclear theory has made dramatic progress in few-body and ab initio many-body calculations.These great advances stem from chiral efective feld theory(xEFT),which provides an efcient expansion and consistent treatment of nuclear forces as inputs of modern many-body calculations,among which the in-medium similarity renormalization group(IMSRG)and its variants play a vital role.On the other hand,signifcant eforts have been made to provide a unifed description of the structure,decay,and reactions of the nuclei as open quantum systems.While a fully comprehensive and microscopic model has yet to be realized,substantial progress over recent decades has enhanced our understanding of open quantum systems around the dripline,which are often characterized by exotic structures and decay modes.To study these interesting phenomena,Gamow coupled-channel(GCC)method,in which the open quantum nature of few-body valence nucleons coupled to a deformed core,has been developed.This review focuses on the developments of the advanced IMSRG and GCC and their applications to nuclear structure and reactions.
基金Supported by the NNSFC (No. 20464001 and 20674034)
文摘The mechanism of palladium-catalyzed Sonogashira cross-coupling reaction has been studied theoretically by DFT （density functional theory） calculations. The model system studied consists of Pd（PH3）2 as the starting catalyst complex, phenyl bromide as the substrate and acetylene as the terminal alkyne, without regarding to the co-catalyst and base. Mechanistically and energetically plausible catalytic cycles for the cross-coupling have been identified. The DFT analysis shows that the catalytic cycle occurs in three stages： oxidative addition of phenyl bromide to the palladium center, alkynylation of palladium（Ⅱ） intermediate, and reductive elimination to phenylacetylene. In the oxidative addition, the neutral and anionic pathways have been investigated, which could both give rise to cis-configured palladium（Ⅱ） diphosphine intermediate. Starting from the palladium（Ⅱ） diphosphine intermediate, the only identifiable pathway in alkynylation involves the dissociation of Br group and the formation of square-planar palladium（Ⅱ） intermediate, in which the phenyl and alkynyl groups are oriented cis to each other. Due to the close proximity of phenyl and alkynyl groups, the reductive elimination of phenylacetylene proceeds smoothly.
基金Project supported by the Natural Science Foundation of Jiangsu Province,China(Grant No.BK20141441)
文摘The spin-polarized band structures of an ultrathinheterostructure are calculated via first-principles density functional theory.The electron–phonon interaction and the superconducting properties of the ultrathinheterostructure are studied by using the fully anisotropic Migdal–Eliashberg theory powered by Wannier–Fourier interpolation.Due to the complex Fermi surface in this low-dimensional system,the electron–phonon interaction and the superconducting gap display significant anisotropy.The temperature dependence of the superconducting gap can be fitted by solving numerically the Bardeen–Cooper–Schrieffer(BCS)gap equation with an adjustable parameter α,suggesting that phonon-mediated mechanism as its superconducting origin.Large Rashba spin-splitting and superconductivity coexist in this heterostructure,suggesting that this hybrid low-dimensional system will have some specific applications.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11174116 and 11175075)
文摘In this paper, we present a simple theoretical approach to calculate the multiple ionization of big atoms and molecules induced by very high-q fast projectiles in a strong coupling regime （q/v 〉 1）. The results obtained from this approach are in excellent agreement with the available experimental data. A probable scenario of molecular multiple ionization by fast and very high-q projectiles is discussed. The very small computational time required here and the good agreement with the existing experimental data make it a good candidate for studying the multiple ionization of complex molecules under high linear energy transfers.
基金Project supported by the National Key Research and Development Program of China(Grant No.2016YFB0400801)the National Natural Science Foundation of China(Grant Nos.61774128,61674124,11604275,11304257,and 61227009)+1 种基金the Natural Science Foundation of Fujian Province of China(Grant Nos.2017J01012,2014J01026,2016J01037,and 2015J01028)the Fundamental Research Funds for the Central Universities,China(Grant Nos.20720150027,20720160044,20720160122,20720170085,20720170012,and 20720150033)
文摘Electronic structure and spin-related state coupling at ferromagnetic material （FM）/MgO （FM = Fe, CoFe, CoFeB） interfaces under biaxial strain are evaluated using the first-principles calculations. The CoFeB/MgO interface, which is su- perior to the Fe/MgO and CoFe/MgO interfaces, can markedly maintain stable and effective coupling channels for majority- spin A1 state under large biaxial strain. Bonding interactions between Fe, Co, and B atoms and the electron transfer between Bloch states are responsible for the redistribution of the majority-spin A1 state, directly influencing the coupling effect for the strained interfaces. Layer-projected wave function of the majority-spin Al state suggests slower decay rate and more stable transport property in the CoFeB/MgO interface, which is expected to maintain a higher tunneling magnetoresistance （TMR） value under large biaxial strain. This work reveals the internal mechanism for the state coupling al strained FM/MgO interfaces. This study may provide some references to the design and manufacturing of magnetic tunnel .junctions with high tunneling magnetoresistance effect.
