Combining the phase-field method and the moving boundary method,a three-dimensional phase-field simulation was conducted for the growth and grain evolution of Ti films deposited by physical vapor deposition under diff...Combining the phase-field method and the moving boundary method,a three-dimensional phase-field simulation was conducted for the growth and grain evolution of Ti films deposited by physical vapor deposition under different deposition rates and grain orientations.The evolution of grain morphology and grain orientation was also taken into consideration.Simulation results show that at lower deposition rates,the surface of the formed Ti film exhibits a distinct oriented texture structure.The surface roughness of the Ti film is positively correlated with the grain misorientation.Moreover,the surface roughness obtained from the simulation is in good agreement with the experiment results.展开更多
Effective isolation between the cement sheath and the sandstone is crucial for the development and production of oil and gas wells in sandstone formations.In this study,a cement-sandstone composite(CSC)was prepared,an...Effective isolation between the cement sheath and the sandstone is crucial for the development and production of oil and gas wells in sandstone formations.In this study,a cement-sandstone composite(CSC)was prepared,and based onμ-CT three-dimensional reconstruction imaging and finite element analysis(FEA)techniques,the stress distribution and potential failure mechanism at the cement-sandstone bonding interface under axial loading were analyzed.The key findings are as follows:(1)stress concentrations are highly likely to form at the gap between the cement and sandstone interface and around interfacial voids,with Von Mises stress reaching critical levels of 18.0-20.0 MPa at these locations,significantly exceeding the stress magnitudes in well-bonded regions;(2)the phenomenon of local stress concentration driven by interfacial defects can be identified as the main basis for predicting damage location in interfacial debonding and continuous shear under axial load;(3)ensuring tight cementation at the cement-sandstone interface and minimizing interfacial voids are paramount for preventing stress-induced failure;(4)the critical Von Mises stress value of 20 MPa at the interface defect can be used as a benchmark for material selection and designed to ensure long-term integrity in oil and gas well applications subjected to similar axial loads.These findings contribute to a more accurate understanding of the failure mechanism of the cement-sandstone interface and to the precise design of material properties,thereby ensuring the long-term integrity of oil and gas well applications subjected to similar axial loads.展开更多
As a renewable energy source,the thermal conversion of poultry manure,is a promising waste treatment solution that can generate circular economic outputs such as energy and reduce greenhouse gas emissions.Currently,pr...As a renewable energy source,the thermal conversion of poultry manure,is a promising waste treatment solution that can generate circular economic outputs such as energy and reduce greenhouse gas emissions.Currently,pressurized gasification of poultry manure is still a novel research field,especially when combined with a novel technological route of oxy-fuel gasification.Oxy-fuel gasification is a newly proposed and promising gasification technology for power generation that facilitates future carbon capture and storage.In this work,based on a commercially operated industrial-scale chicken manure gasification power plant in Singapore,we presented an interesting first exploration of the coupled pressurization technology for oxy-fuel gasification of poultry manure using CFD numerical simulation,analyzed the effects of pressure and oxygen enrichment concentration as well as the coupling mechanism between them,and discussed the conversion and emission of nitrogen-and sulfur-containing pollutants.The results indicate that under oxy-fuel gasification condition(Oxy-30,i.e.,30%O_(2)/70%CO_(2)),as the pressure increases from 0.1 to 0.5 MPa,the CO concentration in the syngas increases slightly,the H_(2)concentration increases to approximately 25%,and the CH4 concentration(less than 1%)decreases,resulting in an increase in the calorific value of syngas from 5.2 to 5.6 MJ·m^(-3).Compared to atmospheric pressure conditions,a relatively higher oxygen-enriched concentration interval(Oxy-40 to Oxy-50)under pressurized conditions is advantageous for autothermal gasification.Pressurization increases NO precursors production and also promotes homogeneous and heterogeneous reduction of NO,and provides favorable conditions for self-desulfurization.This work offers reference for the realization of a highly efficient and low-energy-consumption thermochemical treatment of livestock manure coupled with negative carbon emission technology.展开更多
A modified three-dimensional turbulence parameterization scheme,implemented by replacing the conventional eddydiffusivity formulation with the H-gradient model,has shown good performance in representing the subgrid-sc...A modified three-dimensional turbulence parameterization scheme,implemented by replacing the conventional eddydiffusivity formulation with the H-gradient model,has shown good performance in representing the subgrid-scale(SGS)turbulent fluxes associated with convective clouds in idealized tropical cyclone(TC)simulations.To evaluate the capability of the modified scheme in simulating real TCs,two sets of simulations of TC Soudelor(2015),one with the modified scheme and the other with the original scheme,are conducted.Comparisons with observations and coarse-grained results from large eddy simulation benchmarks demonstrate that the modified scheme improves the forecasting of the intensity and structure,as well as the SGS turbulent fluxes of Soudelor.Using the modified turbulence scheme,a TC with stronger intensity,smaller size,a shallower but stronger inflow layer,and a more intense but less inclined convective updraft is simulated.The rapid intensification process and secondary eyewall features can also be captured better by the modified scheme.By analyzing the mechanism by which turbulent transport impacts the intensity and structure of TCs,it is shown that accurately representing the turbulent transport associated with convective clouds above the planetary boundary layer helps to initiate the TC spin-up process.展开更多
The failure mechanism of two-dimensional（2D） and three-dimensional（3D） slopes were investigated by using the strength reduction method.An extensive study of 3D effect was conducted with respect to boundary conditi...The failure mechanism of two-dimensional（2D） and three-dimensional（3D） slopes were investigated by using the strength reduction method.An extensive study of 3D effect was conducted with respect to boundary conditions,shear strength and concentrated surcharge load.The results obtained by 2D and 3D analyses were compared and the applicable scope of 2D and 3D method was analyzed.The results of the numerical simulation show that 3D effect is sensitive to the width of slip surface.As for slopes with specific geometry,3D effect is influenced by dimensionless parameter c/（γHtanφ）.For those infinite slopes with local loading,external load has the major impact on failure mode.For those slopes with local loading and geometric constraints,the failure mode is influenced by both factors.With the increase of loading length,boundary condition exerts a more significant impact on the failure mode,and then 2D and 3D stability charts are developed,which provides a rapid and reliable way to calculate 2D and 3D factor of safety without iteration.Finally,a simple and practical calculation procedure based on the study of 3D effect and stability charts is proposed to recognize the right time to apply 2D or 3D method.展开更多
The hydrodynamic characteristics of a rigid, single, circular cylinder in a three dimensional, incompressible, uniform cross flow were calculated using the large-eddy simulation method of CFX5. Solutions to the three ...The hydrodynamic characteristics of a rigid, single, circular cylinder in a three dimensional, incompressible, uniform cross flow were calculated using the large-eddy simulation method of CFX5. Solutions to the three dimensional N-S equations were obtained by the finite volume method. The focus of this numerical simulation was to research the characteristics of pressure distribution （drag and litt forces） and vortex tubes at high Reynolds numbers. The results of the calculations showed that the forces at every section in the spanwise direction of the cylinder were symmetrical about the middle section and smaller than the forces calculated in two dimensional cases. Moreover, the flow around the cylinder obviously presents three dimensional characteristics.展开更多
UHMWPE fibers exhibit impressive modulus and strength,but they have not reached their theoretical limits.Researchers focus on molecular weight,orientation,and crystallinity of UHMWPE,yet their contributions to mechani...UHMWPE fibers exhibit impressive modulus and strength,but they have not reached their theoretical limits.Researchers focus on molecular weight,orientation,and crystallinity of UHMWPE,yet their contributions to mechanical properties are unclear.Molecular dynamics simulations are valuable but often limited by computational constraints.Our aim is to simulate higher molecular weights to better represent real UHMWPE fibers.We used Packmol and Polyply methodologies to construct PE systems,with Polyply reproducing more reasonable properties of UHMWPE fibers.Additionally,tensile simulations showed that orientation and crystallinity greatly impact Young's modulus more than molecular weight.Energy decomposition indicated that higher molecular weights lead to covalent bonds that can withstand more energy during stretching,thus increasing breaking strength.Combining simulations with machine learning,we found that orientation has the most significant impact on Young's modulus,contributing 60%,and molecular weight plays the most crucial role in determining the breaking strength,accounting for 65%.This study provides a theoretical basis and guidelines for enhancing UHMWPE's modulus and strength.展开更多
This study presents an effective hybrid simulation approach for simulating broadband ground motion in complex near-fault locations.The approach utilizes a deterministic approach based on the spectral element method(SE...This study presents an effective hybrid simulation approach for simulating broadband ground motion in complex near-fault locations.The approach utilizes a deterministic approach based on the spectral element method(SEM),which is used to simulate low-frequency ground motion(f<1 Hz)by incorporating an innovative efficient discontinuous Galerkin(DG)method for grid division to accurately model basin sedimentary layers at reduced costs.It also introduces a comprehensive hybrid source model for high-frequency random scattering and a nonlinear analysis module for basin sedimentary layers.Deterministic outcomes are combined with modified three-dimensional stochastic finite fault method(3D-EXSIM)simulations of high-frequency ground motion(f>1 Hz).A fourth-order Butterworth filter with zero phase shift is employed for time-domain filtering of low-and high-frequency time series at a crossover frequency of 1 Hz,merging the low and high-frequency ground motions into a broadband time series.Taking an Ms 6.8 Luding earthquake,as an example,this hybrid method was used for a rapid and efficient simulation analysis of broadband ground motion in the region.The accuracy and efficiency of this hybrid method were verified through comparisons with actually observed station data and empirical attenuation curves.Deterministic method simulation results revealed the effects of mountainous topography,basin effects,nonlinear effects within the basin’s sedimentary layers,and a coupling interaction between the basin and the mountains.The findings are consistent with similar studies,showing that near-fault sedimentary basins significantly focus and amplify strong ground motion,and the soil’s nonlinear behavior in the basin influences ground motion to varying extents at different distances from the fault.The mountainous topography impacts the basin’s response to ground motion,leading to barrier effects.This research provides a scientific foundation for seismic zoning,urban planning,and seismic design in nearfault mountain basin regions.展开更多
The core-shell structure in bulk TiNb binary alloy was designed and studied by phase-field simulations,where various core-shell structures were obtained by precise control of the initial and boundary conditions of the...The core-shell structure in bulk TiNb binary alloy was designed and studied by phase-field simulations,where various core-shell structures were obtained by precise control of the initial and boundary conditions of the TiNb binary alloy system during spinodal decomposition,and then the formation mechanism of core-shell structure was revealed.In addition,the influences of initial temperature gradient,average temperature,and initial concentration distribution of the system on the core-shell structure were investigated.Results show that the initial concentration gradient is the key factor for forming the core-shell structure.Besides,larger initial temperature gradient and higher average temperature can promote the formation of core-shell structure,which can be stabilized by adjusting the initial concentration distribution of the Nb-rich region in TiNb binary alloy.As a theoretical basis,this research provides a novel and simple strategy for the preparation of TiNb-based alloys and other materials with peculiar core-shell structures and desirable mechanical and physical properties.展开更多
Under the strategic framework of rural revitalization and agricultural modernization, Xinjiashan Specialty Coffee Base, located in Zaotang Village, Lujiang Town, Longyang District, Baoshan City, has been proactively i...Under the strategic framework of rural revitalization and agricultural modernization, Xinjiashan Specialty Coffee Base, located in Zaotang Village, Lujiang Town, Longyang District, Baoshan City, has been proactively investigating innovative models for agricultural development. Through extensive communication and collaboration, this base has established close partnerships with research institutions including Kunming University of Science and Technology, Baoshan University, and Yunnan Academy of Agricultural Sciences, with a commitment to thoroughly exploring the potential for resource recycling and ecological complementarity. An innovative four-in-one three-dimensional integrated planting system incorporating "coffee, bananas, green manure, and bees" has been implemented. Concurrently, technological and digital management strategies have been comprehensively integrated to improve planting efficiency. Under this model, the proportion of specialty coffee attains 71%, and the per-unit yield is 17% greater than that of the conventional planting model. This approach not only substantially enhances economic returns but also promotes the integrated development of ecological and social benefits, offering a valuable practical example and experiential reference for the specialty and sustainable advancement of the coffee industry in comparable regions.展开更多
Wire arc additive manufacturing(WAAM)has emerged as a promising approach for fabricating large-scale components.However,conventional WAAM still faces challenges in optimizing microstructural evolution,minimizing addit...Wire arc additive manufacturing(WAAM)has emerged as a promising approach for fabricating large-scale components.However,conventional WAAM still faces challenges in optimizing microstructural evolution,minimizing additive-induced defects,and alleviating residual stress and deformation,all of which are critical for enhancing the mechanical performance of the manufactured parts.Integrating interlayer friction stir processing(FSP)into WAAM significantly enhances the quality of deposited materials.However,numerical simulation research focusing on elucidating the associated thermomechanical coupling mechanisms remains insufficient.A comprehensive numerical model was developed to simulate the thermomechanical coupling behavior in friction stir-assisted WAAM.The influence of post-deposition FSP on the coupled thermomechanical response of the WAAM process was analyzed quantitatively.Moreover,the residual stress distribution and deformation behavior under both single-layer and multilayer deposition conditions were investigated.Thermal analysis of different deposition layers in WAAM and friction stir-assisted WAAM was conducted.Results show that subsequent layer deposition induces partial remelting of the previously solidified layer,whereas FSP does not cause such remelting.Furthermore,thermal stress and deformation analysis confirm that interlayer FSP effectively mitigates residual stresses and distortion in WAAM components,thereby improving their structural integrity and mechanical properties.展开更多
Aerial surveys are dynamic and continuous processes,and there are different height distributions of the ground in the measurement area,which leads to problems such as overlapping measurement areas and inaccurate altit...Aerial surveys are dynamic and continuous processes,and there are different height distributions of the ground in the measurement area,which leads to problems such as overlapping measurement areas and inaccurate altitude correction during the survey process.Commonly used terrain correction methods are based on the concept of finite elementization of ground surface radioactive sources,using GPS coordinates,radar altitude,and ground elevation distribution information from aerial surveys,combined with the sourceless efficiency calibration method to construct a response matrix,which is then inverted for surface nuclide content.However,most of the sourceless efficiency calibration methods used are numerical calculations that consider the body detector as a point detector and do not consider the changes in intrinsic detection efficiency under different incident directions of gamma rays.Therefore,when the altitude of the measurement area varies significantly or the flight altitude of the aerial survey is relatively low,such sourceless efficiency calibration method calculations tend to have a large bias,which affects the accuracy of the terrain correction.To address the above problems,this study employs a novel sourceless efficiency calibration method based on the Boolean operation of the ray deposition process and simplifies the traditional body source measurement model to a surface source measurement model to achieve fast and accurate efficiency calibration.Then,through the discretization of the measurement process,the static measurement process is superposed as equivalent to the dynamic measurement process,and the dynamic measurement response matrix is built and optimized based on the calibration method.Finally,the PSO-MLEM algorithm was used to solve the dynamic measurement response matrix to achieve dynamic terrain correction of aerial survey data.Analysis of the Baiyun'ebo test area revealed that,after applying dynamic terrain correction,the inverted anomalies in uranium(eU),thorium(eTh),and potassium(K)concentrations were closer to ground measurements(within 5.72%-30.79%)and exhibited clearer anomaly boundaries compared to traditional height-based corrections.However,owing to the inherent statistical fluctuations and characteristics of matrix inversion,higher measurement values tend to absorb lower ones,potentially enlarging the anomalous regions.Nevertheless,the highanomaly regions after inversion largely coincided with the ground truth validation,demonstrating that the proposed method can effectively correct airborne gamma spectrometry data.展开更多
The F_(1)-ATPase and V_(1)-ATPase are rotary biomotors.Alignment of their amino acid sequences,which originate from bovine heart mitochondria(1BMF)and Enterococcus hirae(3VR6),respectively,demonstrates that the segmen...The F_(1)-ATPase and V_(1)-ATPase are rotary biomotors.Alignment of their amino acid sequences,which originate from bovine heart mitochondria(1BMF)and Enterococcus hirae(3VR6),respectively,demonstrates that the segment forming the ATP catalytic pocket is highly conserved.Single-molecule experiments,however,have revealed subtle differences in efficiency between the F_(1) and V_(1) motors.Here,we perform both atomistic and coarse-grained molecular dynamics simulations to investigate the mechanochemical coupling and coordination in F_(1) and V_(1) ATPase.Our results show that the correlation between conformational changes in F_(1) is stronger than that in V_(1),indicating that the mechanochemical coupling in F_(1) is tighter than in V_(1).Moreover,the unidirectional rotation of F_(1) is more processive than that of V_(1),which accounts for the higher efficiency observed in F_(1) and explains the occasional backward steps detected in single-molecule experiments on V_(1).展开更多
The rapid advancement of machine learning based tight-binding Hamiltonian(MLTB)methods has opened new avenues for efficient and accurate electronic structure simulations,particularly in large-scale systems and long-ti...The rapid advancement of machine learning based tight-binding Hamiltonian(MLTB)methods has opened new avenues for efficient and accurate electronic structure simulations,particularly in large-scale systems and long-time scenarios.This review begins with a concise overview of traditional tight-binding(TB)models,including both(semi-)empirical and first-principles approaches,establishing the foundation for understanding MLTB developments.We then present a systematic classification of existing MLTB methodologies,grouped into two major categories:direct prediction of TB Hamiltonian elements and inference of empirical parameters.A comparative analysis with other ML-based electronic structure models is also provided,highlighting the advancement of MLTB approaches.Finally,we explore the emerging MLTB application ecosystem,highlighting how the integration of MLTB models with a diverse suite of post-processing tools from linear-scaling solvers to quantum transport frameworks and molecular dynamics interfaces is essential for tackling complex scientific problems across different domains.The continued advancement of this integrated paradigm promises to accelerate materials discovery and open new frontiers in the predictive simulation of complex quantum phenomena.展开更多
基金National MCF Energy R&D Program of China(2018YFE0306100)Natural Science Foundation of Hunan Province for Distinguished Young Scholars(2021JJ10062)+1 种基金National Natural Science Foundation of China(52101028)China Postdoctoral Science Foundation(2021M703628)。
文摘Combining the phase-field method and the moving boundary method,a three-dimensional phase-field simulation was conducted for the growth and grain evolution of Ti films deposited by physical vapor deposition under different deposition rates and grain orientations.The evolution of grain morphology and grain orientation was also taken into consideration.Simulation results show that at lower deposition rates,the surface of the formed Ti film exhibits a distinct oriented texture structure.The surface roughness of the Ti film is positively correlated with the grain misorientation.Moreover,the surface roughness obtained from the simulation is in good agreement with the experiment results.
基金supported by the National Natural Science Foundation of China(No.52274026)the National Key Research and Development Program(No.2022YFC2806504)the CNOOC Research Project(No.KJGG-2022-17-04 and NO.KJGG-2022-17-05).
文摘Effective isolation between the cement sheath and the sandstone is crucial for the development and production of oil and gas wells in sandstone formations.In this study,a cement-sandstone composite(CSC)was prepared,and based onμ-CT three-dimensional reconstruction imaging and finite element analysis(FEA)techniques,the stress distribution and potential failure mechanism at the cement-sandstone bonding interface under axial loading were analyzed.The key findings are as follows:(1)stress concentrations are highly likely to form at the gap between the cement and sandstone interface and around interfacial voids,with Von Mises stress reaching critical levels of 18.0-20.0 MPa at these locations,significantly exceeding the stress magnitudes in well-bonded regions;(2)the phenomenon of local stress concentration driven by interfacial defects can be identified as the main basis for predicting damage location in interfacial debonding and continuous shear under axial load;(3)ensuring tight cementation at the cement-sandstone interface and minimizing interfacial voids are paramount for preventing stress-induced failure;(4)the critical Von Mises stress value of 20 MPa at the interface defect can be used as a benchmark for material selection and designed to ensure long-term integrity in oil and gas well applications subjected to similar axial loads.These findings contribute to a more accurate understanding of the failure mechanism of the cement-sandstone interface and to the precise design of material properties,thereby ensuring the long-term integrity of oil and gas well applications subjected to similar axial loads.
基金supported by the National Natural Science Foundation of China(52306131)the Natural Science Foundation of Jiangsu Province(BK20230847)+2 种基金the Key Project of the National Natural Science Foundation of China(52336005)the Fundamental Research Funds for the Central Universities(2242024RCB0036)the Open Project Program of State Key Laboratory of Low-carbon Smart Coal-fired Power Generation and Ultra-clean Emission(D2024FK156).
文摘As a renewable energy source,the thermal conversion of poultry manure,is a promising waste treatment solution that can generate circular economic outputs such as energy and reduce greenhouse gas emissions.Currently,pressurized gasification of poultry manure is still a novel research field,especially when combined with a novel technological route of oxy-fuel gasification.Oxy-fuel gasification is a newly proposed and promising gasification technology for power generation that facilitates future carbon capture and storage.In this work,based on a commercially operated industrial-scale chicken manure gasification power plant in Singapore,we presented an interesting first exploration of the coupled pressurization technology for oxy-fuel gasification of poultry manure using CFD numerical simulation,analyzed the effects of pressure and oxygen enrichment concentration as well as the coupling mechanism between them,and discussed the conversion and emission of nitrogen-and sulfur-containing pollutants.The results indicate that under oxy-fuel gasification condition(Oxy-30,i.e.,30%O_(2)/70%CO_(2)),as the pressure increases from 0.1 to 0.5 MPa,the CO concentration in the syngas increases slightly,the H_(2)concentration increases to approximately 25%,and the CH4 concentration(less than 1%)decreases,resulting in an increase in the calorific value of syngas from 5.2 to 5.6 MJ·m^(-3).Compared to atmospheric pressure conditions,a relatively higher oxygen-enriched concentration interval(Oxy-40 to Oxy-50)under pressurized conditions is advantageous for autothermal gasification.Pressurization increases NO precursors production and also promotes homogeneous and heterogeneous reduction of NO,and provides favorable conditions for self-desulfurization.This work offers reference for the realization of a highly efficient and low-energy-consumption thermochemical treatment of livestock manure coupled with negative carbon emission technology.
基金supported by the National Key Research and Development Program of China(Grant No.2021YFC3000803)the National Natural Science Foundation of China(Grant Nos.42375149,41975133 and 42205070)the Shanghai Pujiang Program(Grant No.22PJ1415900)。
文摘A modified three-dimensional turbulence parameterization scheme,implemented by replacing the conventional eddydiffusivity formulation with the H-gradient model,has shown good performance in representing the subgrid-scale(SGS)turbulent fluxes associated with convective clouds in idealized tropical cyclone(TC)simulations.To evaluate the capability of the modified scheme in simulating real TCs,two sets of simulations of TC Soudelor(2015),one with the modified scheme and the other with the original scheme,are conducted.Comparisons with observations and coarse-grained results from large eddy simulation benchmarks demonstrate that the modified scheme improves the forecasting of the intensity and structure,as well as the SGS turbulent fluxes of Soudelor.Using the modified turbulence scheme,a TC with stronger intensity,smaller size,a shallower but stronger inflow layer,and a more intense but less inclined convective updraft is simulated.The rapid intensification process and secondary eyewall features can also be captured better by the modified scheme.By analyzing the mechanism by which turbulent transport impacts the intensity and structure of TCs,it is shown that accurately representing the turbulent transport associated with convective clouds above the planetary boundary layer helps to initiate the TC spin-up process.
基金Project (10972238) supported by the National Natural Science Foundation of ChinaProject (2010ssxt237) supported by the Excellent Doctoral Thesis Program of Central South University,China
文摘The failure mechanism of two-dimensional（2D） and three-dimensional（3D） slopes were investigated by using the strength reduction method.An extensive study of 3D effect was conducted with respect to boundary conditions,shear strength and concentrated surcharge load.The results obtained by 2D and 3D analyses were compared and the applicable scope of 2D and 3D method was analyzed.The results of the numerical simulation show that 3D effect is sensitive to the width of slip surface.As for slopes with specific geometry,3D effect is influenced by dimensionless parameter c/（γHtanφ）.For those infinite slopes with local loading,external load has the major impact on failure mode.For those slopes with local loading and geometric constraints,the failure mode is influenced by both factors.With the increase of loading length,boundary condition exerts a more significant impact on the failure mode,and then 2D and 3D stability charts are developed,which provides a rapid and reliable way to calculate 2D and 3D factor of safety without iteration.Finally,a simple and practical calculation procedure based on the study of 3D effect and stability charts is proposed to recognize the right time to apply 2D or 3D method.
文摘The hydrodynamic characteristics of a rigid, single, circular cylinder in a three dimensional, incompressible, uniform cross flow were calculated using the large-eddy simulation method of CFX5. Solutions to the three dimensional N-S equations were obtained by the finite volume method. The focus of this numerical simulation was to research the characteristics of pressure distribution （drag and litt forces） and vortex tubes at high Reynolds numbers. The results of the calculations showed that the forces at every section in the spanwise direction of the cylinder were symmetrical about the middle section and smaller than the forces calculated in two dimensional cases. Moreover, the flow around the cylinder obviously presents three dimensional characteristics.
基金financially supported by the National Natural Science Foundation of China(Nos.52303298 and 52233002)。
文摘UHMWPE fibers exhibit impressive modulus and strength,but they have not reached their theoretical limits.Researchers focus on molecular weight,orientation,and crystallinity of UHMWPE,yet their contributions to mechanical properties are unclear.Molecular dynamics simulations are valuable but often limited by computational constraints.Our aim is to simulate higher molecular weights to better represent real UHMWPE fibers.We used Packmol and Polyply methodologies to construct PE systems,with Polyply reproducing more reasonable properties of UHMWPE fibers.Additionally,tensile simulations showed that orientation and crystallinity greatly impact Young's modulus more than molecular weight.Energy decomposition indicated that higher molecular weights lead to covalent bonds that can withstand more energy during stretching,thus increasing breaking strength.Combining simulations with machine learning,we found that orientation has the most significant impact on Young's modulus,contributing 60%,and molecular weight plays the most crucial role in determining the breaking strength,accounting for 65%.This study provides a theoretical basis and guidelines for enhancing UHMWPE's modulus and strength.
基金National Natural Science Foundation of China under Grant Nos.U2139208 and 52278516Key Laboratory of Earthquake Engineering and Engineering Vibration,China Earthquake Administration under Grant No.2024D15Key Laboratory of Soft Soil Characteristic and Engineering Environment,Tianjin Chengjian University under Grant No.2022SCEEKL003。
文摘This study presents an effective hybrid simulation approach for simulating broadband ground motion in complex near-fault locations.The approach utilizes a deterministic approach based on the spectral element method(SEM),which is used to simulate low-frequency ground motion(f<1 Hz)by incorporating an innovative efficient discontinuous Galerkin(DG)method for grid division to accurately model basin sedimentary layers at reduced costs.It also introduces a comprehensive hybrid source model for high-frequency random scattering and a nonlinear analysis module for basin sedimentary layers.Deterministic outcomes are combined with modified three-dimensional stochastic finite fault method(3D-EXSIM)simulations of high-frequency ground motion(f>1 Hz).A fourth-order Butterworth filter with zero phase shift is employed for time-domain filtering of low-and high-frequency time series at a crossover frequency of 1 Hz,merging the low and high-frequency ground motions into a broadband time series.Taking an Ms 6.8 Luding earthquake,as an example,this hybrid method was used for a rapid and efficient simulation analysis of broadband ground motion in the region.The accuracy and efficiency of this hybrid method were verified through comparisons with actually observed station data and empirical attenuation curves.Deterministic method simulation results revealed the effects of mountainous topography,basin effects,nonlinear effects within the basin’s sedimentary layers,and a coupling interaction between the basin and the mountains.The findings are consistent with similar studies,showing that near-fault sedimentary basins significantly focus and amplify strong ground motion,and the soil’s nonlinear behavior in the basin influences ground motion to varying extents at different distances from the fault.The mountainous topography impacts the basin’s response to ground motion,leading to barrier effects.This research provides a scientific foundation for seismic zoning,urban planning,and seismic design in nearfault mountain basin regions.
基金National Natural Science Foundation of China(12372152)Guangdong Basic and Applied Basic Research Foundation(2023A1515011819,2024A1515012469)Shandong Provincial Natural Science Foundation(ZR2023MA058)。
文摘The core-shell structure in bulk TiNb binary alloy was designed and studied by phase-field simulations,where various core-shell structures were obtained by precise control of the initial and boundary conditions of the TiNb binary alloy system during spinodal decomposition,and then the formation mechanism of core-shell structure was revealed.In addition,the influences of initial temperature gradient,average temperature,and initial concentration distribution of the system on the core-shell structure were investigated.Results show that the initial concentration gradient is the key factor for forming the core-shell structure.Besides,larger initial temperature gradient and higher average temperature can promote the formation of core-shell structure,which can be stabilized by adjusting the initial concentration distribution of the Nb-rich region in TiNb binary alloy.As a theoretical basis,this research provides a novel and simple strategy for the preparation of TiNb-based alloys and other materials with peculiar core-shell structures and desirable mechanical and physical properties.
文摘Under the strategic framework of rural revitalization and agricultural modernization, Xinjiashan Specialty Coffee Base, located in Zaotang Village, Lujiang Town, Longyang District, Baoshan City, has been proactively investigating innovative models for agricultural development. Through extensive communication and collaboration, this base has established close partnerships with research institutions including Kunming University of Science and Technology, Baoshan University, and Yunnan Academy of Agricultural Sciences, with a commitment to thoroughly exploring the potential for resource recycling and ecological complementarity. An innovative four-in-one three-dimensional integrated planting system incorporating "coffee, bananas, green manure, and bees" has been implemented. Concurrently, technological and digital management strategies have been comprehensively integrated to improve planting efficiency. Under this model, the proportion of specialty coffee attains 71%, and the per-unit yield is 17% greater than that of the conventional planting model. This approach not only substantially enhances economic returns but also promotes the integrated development of ecological and social benefits, offering a valuable practical example and experiential reference for the specialty and sustainable advancement of the coffee industry in comparable regions.
基金National Key Research and Development Program of China(2022YFB4600902)Shandong Provincial Science Foundation for Outstanding Young Scholars(ZR2024YQ020)。
文摘Wire arc additive manufacturing(WAAM)has emerged as a promising approach for fabricating large-scale components.However,conventional WAAM still faces challenges in optimizing microstructural evolution,minimizing additive-induced defects,and alleviating residual stress and deformation,all of which are critical for enhancing the mechanical performance of the manufactured parts.Integrating interlayer friction stir processing(FSP)into WAAM significantly enhances the quality of deposited materials.However,numerical simulation research focusing on elucidating the associated thermomechanical coupling mechanisms remains insufficient.A comprehensive numerical model was developed to simulate the thermomechanical coupling behavior in friction stir-assisted WAAM.The influence of post-deposition FSP on the coupled thermomechanical response of the WAAM process was analyzed quantitatively.Moreover,the residual stress distribution and deformation behavior under both single-layer and multilayer deposition conditions were investigated.Thermal analysis of different deposition layers in WAAM and friction stir-assisted WAAM was conducted.Results show that subsequent layer deposition induces partial remelting of the previously solidified layer,whereas FSP does not cause such remelting.Furthermore,thermal stress and deformation analysis confirm that interlayer FSP effectively mitigates residual stresses and distortion in WAAM components,thereby improving their structural integrity and mechanical properties.
基金supported by the National Key Research and Development Program(No.2022YFC2807400)the National Natural Science Foundation of China(Nos.12265003 and 12205044)。
文摘Aerial surveys are dynamic and continuous processes,and there are different height distributions of the ground in the measurement area,which leads to problems such as overlapping measurement areas and inaccurate altitude correction during the survey process.Commonly used terrain correction methods are based on the concept of finite elementization of ground surface radioactive sources,using GPS coordinates,radar altitude,and ground elevation distribution information from aerial surveys,combined with the sourceless efficiency calibration method to construct a response matrix,which is then inverted for surface nuclide content.However,most of the sourceless efficiency calibration methods used are numerical calculations that consider the body detector as a point detector and do not consider the changes in intrinsic detection efficiency under different incident directions of gamma rays.Therefore,when the altitude of the measurement area varies significantly or the flight altitude of the aerial survey is relatively low,such sourceless efficiency calibration method calculations tend to have a large bias,which affects the accuracy of the terrain correction.To address the above problems,this study employs a novel sourceless efficiency calibration method based on the Boolean operation of the ray deposition process and simplifies the traditional body source measurement model to a surface source measurement model to achieve fast and accurate efficiency calibration.Then,through the discretization of the measurement process,the static measurement process is superposed as equivalent to the dynamic measurement process,and the dynamic measurement response matrix is built and optimized based on the calibration method.Finally,the PSO-MLEM algorithm was used to solve the dynamic measurement response matrix to achieve dynamic terrain correction of aerial survey data.Analysis of the Baiyun'ebo test area revealed that,after applying dynamic terrain correction,the inverted anomalies in uranium(eU),thorium(eTh),and potassium(K)concentrations were closer to ground measurements(within 5.72%-30.79%)and exhibited clearer anomaly boundaries compared to traditional height-based corrections.However,owing to the inherent statistical fluctuations and characteristics of matrix inversion,higher measurement values tend to absorb lower ones,potentially enlarging the anomalous regions.Nevertheless,the highanomaly regions after inversion largely coincided with the ground truth validation,demonstrating that the proposed method can effectively correct airborne gamma spectrometry data.
基金supported by the National Natural Science Foundation of China(Grant Nos.22193032 and 32401033)the Research Fund of Wenzhou Institute,Chinese Academy of Sciences(Grant Nos.WIUCASQD2020009,WIUCASQD2023005,XSZD2024004,2021HZSY0061,and WIUCASICTP2022)。
文摘The F_(1)-ATPase and V_(1)-ATPase are rotary biomotors.Alignment of their amino acid sequences,which originate from bovine heart mitochondria(1BMF)and Enterococcus hirae(3VR6),respectively,demonstrates that the segment forming the ATP catalytic pocket is highly conserved.Single-molecule experiments,however,have revealed subtle differences in efficiency between the F_(1) and V_(1) motors.Here,we perform both atomistic and coarse-grained molecular dynamics simulations to investigate the mechanochemical coupling and coordination in F_(1) and V_(1) ATPase.Our results show that the correlation between conformational changes in F_(1) is stronger than that in V_(1),indicating that the mechanochemical coupling in F_(1) is tighter than in V_(1).Moreover,the unidirectional rotation of F_(1) is more processive than that of V_(1),which accounts for the higher efficiency observed in F_(1) and explains the occasional backward steps detected in single-molecule experiments on V_(1).
基金supported by the Advanced Materials-National Science and Technology Major Project(Grant No.2025ZD0618401)the National Natural Science Foundation of China(Grant No.12504285)+1 种基金the Natural Science Foundation of Jiangsu Province(Grant No.BK20250472)NFSG grant from BITS-Pilani,Dubai campus。
文摘The rapid advancement of machine learning based tight-binding Hamiltonian(MLTB)methods has opened new avenues for efficient and accurate electronic structure simulations,particularly in large-scale systems and long-time scenarios.This review begins with a concise overview of traditional tight-binding(TB)models,including both(semi-)empirical and first-principles approaches,establishing the foundation for understanding MLTB developments.We then present a systematic classification of existing MLTB methodologies,grouped into two major categories:direct prediction of TB Hamiltonian elements and inference of empirical parameters.A comparative analysis with other ML-based electronic structure models is also provided,highlighting the advancement of MLTB approaches.Finally,we explore the emerging MLTB application ecosystem,highlighting how the integration of MLTB models with a diverse suite of post-processing tools from linear-scaling solvers to quantum transport frameworks and molecular dynamics interfaces is essential for tackling complex scientific problems across different domains.The continued advancement of this integrated paradigm promises to accelerate materials discovery and open new frontiers in the predictive simulation of complex quantum phenomena.
