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 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
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
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 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
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
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
Using the optical-model, we theoretically investigate the positronium （Ps） formation in e^＋-Mg collision from the positronium threshold to 60.0eV. A complex equivalent local polarization potential is obtained to de...Using the optical-model, we theoretically investigate the positronium （Ps） formation in e^＋-Mg collision from the positronium threshold to 60.0eV. A complex equivalent local polarization potential is obtained to describe the rearrangement process, which reproduces Ps formation cross section. We report the total Ps （n = 1 ＋ 2） formation cross sections and compare them with the experimental measurements and other theoretical results.展开更多
Urea generation through electrochemical CO_(2) and NO_(3)~-co-reduction reaction(CO_(2)NO_(3)RR)is still limited by either the low selectivity or yield rate of urea.Herein,we report copper carbonate hydroxide(Cu_2(OH)...Urea generation through electrochemical CO_(2) and NO_(3)~-co-reduction reaction(CO_(2)NO_(3)RR)is still limited by either the low selectivity or yield rate of urea.Herein,we report copper carbonate hydroxide(Cu_2(OH)_2CO_(3))as an efficient CO_(2)NO_(3)RR electrocatalyst with an impressive urea Faradaic efficiency of45.2%±2.1%and a high yield rate of 1564.5±145.2μg h~(-1)mg_(cat)~(-1).More importantly,H_(2) evolution is fully inhibited on this electrocatalyst over a wide potential range between-0.3 and-0.8 V versus reversible hydrogen electrode.Our thermodynamic simulation reveals that the first C-N coupling follows a unique pathway on Cu_2(OH)_2CO_(3) by combining the two intermediates,~*COOH and~*NHO.This work demonstrates that high selectivity and yield rate of urea can be simultaneously achieved on simple Cu-based electrocatalysts in CO_(2)NO_(3)RR,and provide guidance for rational design of more advanced catalysts.展开更多
Mo/o-quinone complexes have shown great capability in promoting deoxygenation of carbonyl groups in the presence of appropriate reducing agents,which yields key Mo-carbene complexes and subsequently undergoes further ...Mo/o-quinone complexes have shown great capability in promoting deoxygenation of carbonyl groups in the presence of appropriate reducing agents,which yields key Mo-carbene complexes and subsequently undergoes further transformations.However,the detailed mechanistic pathways for the deoxygenation of carbonyl groups with the assistance of additive remain unclear.Herein,a comprehensive density functional theory(DFT)study was performed to gain mechanistic insights into the Mo-catalyzed deoxygenative coupling of aromatic aldehydes to produce diaryl alkenes with the assistance of triphenylphosphine(PPh_(3))as a reductant.Computational results suggest that the Mo(IV)complex(with two o-quinone ligands)is more efficient than the commonly proposed Mo(Ⅱ)complex(with one o-quinone ligand)in mediating the deoxygenation of aromatic aldehyde to yield a critical Mo-carbene intermediate.An outer-sphere stepwise mechanistic pathway is suggested for the PPh3 assisted deoxygenation of aromatic aldehyde,which proceeds through the generation of an adduct with aldehyde via P—O bond formation followed by the breaking of C—O bond of aldehyde to give the key Mo(IV)-carbene intermediate.The commonly proposed oxidative addition of carbonyl group onto Mo(Ⅱ)to form an oxo-Mo-carbene intermediate might not be feasible.After the formation of the Schrock-type Mo(IV)carbene intermediate,a metathesis mechanistic pathway via a[2+2]cycloaddition adduct is reasonable to afford the final product.The factors accounting for the formation of Mo(IV)carbene and the stereo-selectivity of the product are discussed.展开更多
Pd-based catalysts are extensively employed to catalyze CO oxidative coupling to generate DMO,while the expensive price and high usage of Pd hinder its massive application in industrial production.Designing Pd-based c...Pd-based catalysts are extensively employed to catalyze CO oxidative coupling to generate DMO,while the expensive price and high usage of Pd hinder its massive application in industrial production.Designing Pd-based catalysts with high efficiency and low Pd usage as well as expounding the catalytic mechanisms are significant for the reaction.In this study,we theoretically predict that Pd stripe doping Co(111)surface exhibits excellent performance than pure Pd(111),Pd monolayer supporting on Co(111)and Pd single atom doping Co(111)surface,and clearly expound the catalytic mechanisms through the density functional theory(DFT)calculation and micro-reaction kinetic model analysis.It is obtained that the favorable reaction pathway is COOCH_(3)-COOCH_(3)coupling pathway over these four catalysts,while the rate-controlling step is COOCH_(3)+CO+OCH_(3)→2COOCH_(3)on Pd stripe doping Co(111)surface,which is different from the case(2COOCH_(3)→DMO)on pure Pd(111),Pd monolayer supporting on Co(111)and Pd single atom doping Co(111)surface.This study can contribute a certain reference value for developing Pd-based catalysts with high efficiency and low Pd usage for CO oxidative coupling to DMO.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(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 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Supported by the National Natural Science Foundation of China under Grant No 10374035, and the National Doctoral Foundation of the Ministry of Education China under Grant No 20020183054.
文摘Using the optical-model, we theoretically investigate the positronium （Ps） formation in e^＋-Mg collision from the positronium threshold to 60.0eV. A complex equivalent local polarization potential is obtained to describe the rearrangement process, which reproduces Ps formation cross section. We report the total Ps （n = 1 ＋ 2） formation cross sections and compare them with the experimental measurements and other theoretical results.
基金supported by the Research Grants Council(26206115,16304821 and 16309418)the Southern Marine Science and Engineering Guangdong Laboratory(Guangzhou)(SMSEGL20SC01)+2 种基金the Innovation and Technology Commission(grant no.ITC-CNERC14EG03)of the Hong Kong Special Administrative Regionthe Hong Kong Postdoctoral Fellowship Scheme(HKUST PDFS2021-4S12 and HKUST PDFS2021-6S08)the support from the Shenzhen fundamental research funding(JCYJ20210324115809026,20200925154115001,JCYJ20200109141216566)。
文摘Urea generation through electrochemical CO_(2) and NO_(3)~-co-reduction reaction(CO_(2)NO_(3)RR)is still limited by either the low selectivity or yield rate of urea.Herein,we report copper carbonate hydroxide(Cu_2(OH)_2CO_(3))as an efficient CO_(2)NO_(3)RR electrocatalyst with an impressive urea Faradaic efficiency of45.2%±2.1%and a high yield rate of 1564.5±145.2μg h~(-1)mg_(cat)~(-1).More importantly,H_(2) evolution is fully inhibited on this electrocatalyst over a wide potential range between-0.3 and-0.8 V versus reversible hydrogen electrode.Our thermodynamic simulation reveals that the first C-N coupling follows a unique pathway on Cu_2(OH)_2CO_(3) by combining the two intermediates,~*COOH and~*NHO.This work demonstrates that high selectivity and yield rate of urea can be simultaneously achieved on simple Cu-based electrocatalysts in CO_(2)NO_(3)RR,and provide guidance for rational design of more advanced catalysts.
文摘Mo/o-quinone complexes have shown great capability in promoting deoxygenation of carbonyl groups in the presence of appropriate reducing agents,which yields key Mo-carbene complexes and subsequently undergoes further transformations.However,the detailed mechanistic pathways for the deoxygenation of carbonyl groups with the assistance of additive remain unclear.Herein,a comprehensive density functional theory(DFT)study was performed to gain mechanistic insights into the Mo-catalyzed deoxygenative coupling of aromatic aldehydes to produce diaryl alkenes with the assistance of triphenylphosphine(PPh_(3))as a reductant.Computational results suggest that the Mo(IV)complex(with two o-quinone ligands)is more efficient than the commonly proposed Mo(Ⅱ)complex(with one o-quinone ligand)in mediating the deoxygenation of aromatic aldehyde to yield a critical Mo-carbene intermediate.An outer-sphere stepwise mechanistic pathway is suggested for the PPh3 assisted deoxygenation of aromatic aldehyde,which proceeds through the generation of an adduct with aldehyde via P—O bond formation followed by the breaking of C—O bond of aldehyde to give the key Mo(IV)-carbene intermediate.The commonly proposed oxidative addition of carbonyl group onto Mo(Ⅱ)to form an oxo-Mo-carbene intermediate might not be feasible.After the formation of the Schrock-type Mo(IV)carbene intermediate,a metathesis mechanistic pathway via a[2+2]cycloaddition adduct is reasonable to afford the final product.The factors accounting for the formation of Mo(IV)carbene and the stereo-selectivity of the product are discussed.
基金financially supported by the National Key Research and Development Program of China(2021YFA1502804)the Regional Innovation and Development Joint Fund of the National Natural Science Foundation of China(U22A20430)+3 种基金the Shanxi-Zheda Institute of Advanced Materials and Chemical Engineering(2022SX-FR001)the Natural Science Foundation of Shanxi Province(202203021212201)the Scientific and Technological Innovation Programs of Higher Education Institutions in Shanxithe Foundation of Taiyuan University of Technology(2022QN138)
文摘Pd-based catalysts are extensively employed to catalyze CO oxidative coupling to generate DMO,while the expensive price and high usage of Pd hinder its massive application in industrial production.Designing Pd-based catalysts with high efficiency and low Pd usage as well as expounding the catalytic mechanisms are significant for the reaction.In this study,we theoretically predict that Pd stripe doping Co(111)surface exhibits excellent performance than pure Pd(111),Pd monolayer supporting on Co(111)and Pd single atom doping Co(111)surface,and clearly expound the catalytic mechanisms through the density functional theory(DFT)calculation and micro-reaction kinetic model analysis.It is obtained that the favorable reaction pathway is COOCH_(3)-COOCH_(3)coupling pathway over these four catalysts,while the rate-controlling step is COOCH_(3)+CO+OCH_(3)→2COOCH_(3)on Pd stripe doping Co(111)surface,which is different from the case(2COOCH_(3)→DMO)on pure Pd(111),Pd monolayer supporting on Co(111)and Pd single atom doping Co(111)surface.This study can contribute a certain reference value for developing Pd-based catalysts with high efficiency and low Pd usage for CO oxidative coupling to DMO.
