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
The India-Asia collision resulted in the formation of Qinghai-Tibet Plateau.Lower crustal flow model was proposed to explain the mechanism of Cenozoic tectonic deformation of Qinghai-Tibet Plateau.In this study,we pro...The India-Asia collision resulted in the formation of Qinghai-Tibet Plateau.Lower crustal flow model was proposed to explain the mechanism of Cenozoic tectonic deformation of Qinghai-Tibet Plateau.In this study,we propose a new approach by combining centrifugal analog modeling with numerical simulation to simulate the tectonic uplift history of the plateau based on the lower crustal flow model,and to investigate the material migration characteristics and the influence of crustal motion velocity and ductile layer viscosity on the plateau tectonic geomorphology.The models reproduce steep-sided flat-topped geomorphic features and clockwise rotation of the material at eastern Himalayan Syntaxis,verifying the rationality of the models.The results show that the greater the crustal motion velocity and the greater the ductile layer viscosity,the steeper the terrain change;and conversely,the smaller the crustal motion velocity and the smaller the ductile layer viscosity,the gentler the terrain change.This study further indicates that the weak lower crust plays an important role in the formation of geomorphic features and material migration characteristics of Qinghai-Tibet Plateau,and provides a new insight for the study of the uplift mechanism of the Tibetan Plateau.展开更多
In view of the frequent deterioration of molten steel quality during the tundish filling process,the slag-steel-air interface behavior in a tundish,including liquid level fluctuation,slag eyes,slag entrapment and air ...In view of the frequent deterioration of molten steel quality during the tundish filling process,the slag-steel-air interface behavior in a tundish,including liquid level fluctuation,slag eyes,slag entrapment and air suction during the steady-state casting and filling process,was comparatively studied through physical modeling and mathematical simulation methods.During the filling process,the liquid surface forms a large-size slag eye under the impact of molten steel from a ladle shroud,which simultaneously results in a violent fluctuation of liquid level.Concurrently,the liquid flow entrains the air phase and the cover slag into the tundish impact zone,resulting in slag entrapment and air suction.At filling flow rates of 1.5Q,2.0Q,and 2.5Q(Q is the flow rate under steady-state casting),the amount of slag entrapped is 8.39×10^(-5),9.65×10^(-5),and 12.7×10^(-5)m^(3),respectively,while the volume of air aspirated is 0.84×10^(-4),1.47×10^(-4),and 2.01×10^(-4)m^(3),indicating that slag entrapment and air suction intensify with an increase in tundish filling flow rate.Flow field characterization identifies eddy currents in the impact zone as the primary driver of the above phenomena.Proper filling process parameters were proposed to improve the steel quality during the tundish filling.展开更多
Automation and intelligence have become the primary trends in the design of investment casting processes.However,the design of gating and riser systems still lacks precise quantitative evaluation criteria.Numerical si...Automation and intelligence have become the primary trends in the design of investment casting processes.However,the design of gating and riser systems still lacks precise quantitative evaluation criteria.Numerical simulation plays a significant role in quantitatively evaluating current processes and making targeted improvements,but its limitations lie in the inability to dynamically reflect the formation outcomes of castings under varying process conditions,making real-time adjustments to gating and riser designs challenging.In this study,an automated design model for gating and riser systems based on integrated parametric 3D modeling-simulation framework is proposed,which enhances the flexibility and usability of evaluating the casting process by simulation.Firstly,geometric feature extraction technology is employed to obtain the geometric information of the target casting.Based on this information,an automated design framework for gating and riser systems is established,incorporating multiple structural parameters for real-time process control.Subsequently,the simulation results for various structural parameters are analyzed,and the influence of these parameters on casting formation is thoroughly investigated.Finally,the optimal design scheme is generated and validated through experimental verification.Simulation analysis and experimental results show that using a larger gate neck(24 mm in side length) and external risers promotes a more uniform temperature distribution and a more stable flow state,effectively eliminating shrinkage cavities and enhancing process yield by 15%.展开更多
We develop and implement a Stochastic Discrete Event Simulation(SDES)algorithm to model the housing re-covery trajectory after an extreme event.The algorithm models discrete events and their underlying uncertainties i...We develop and implement a Stochastic Discrete Event Simulation(SDES)algorithm to model the housing re-covery trajectory after an extreme event.The algorithm models discrete events and their underlying uncertainties in each construction phase.Specifically,the algorithm is developed for the Government Assisted Owner Driven(GAOD)reconstruction system to simulate long-term recovery trajectory.SDES,as a flexible modeling approach,can simulate any housing recovery scenario that follows phased reconstruction.The 2015 M 7.8 Gorkha earthquake sequence in Nepal is considered the extreme event,with 796,245 buildings requiring reconstruction.We present some recovery trajectories from severely hit,crisis hit,and earthquake hit parishes,comparing them with the actual reconstruction progress.We also assess quality and improvement of reconstructed buildings using seismic fragility functions,compared to pre-earthquake constructions.Housing recovery uncertainties are dissected in relation to reconstruction pace.We conclude that the vast majority of the reconstructed buildings followed the Build Back Better(BBB)approach and missed the opportunity to pursue the Build Back Resilient(BBR)approach due to multifaceted challenges ranging from unclear policies to economic constraints.We critically assess the GAOD vs Owner Driven(OD)recovery framework and conclude that insurance-supported and technically assisted OD approach could be the most suitable model for post extreme event housing recovery.展开更多
Coordinating urban development with the protection of water resources is a serious global challenge faced by countries worldwide.This study constructed the coupled Water Ecological Security Pattern-Future Land Use Sim...Coordinating urban development with the protection of water resources is a serious global challenge faced by countries worldwide.This study constructed the coupled Water Ecological Security Pattern-Future Land Use Simulation(WESP-FLUS) model by integrating methods for identifying water–ecological sensitive areas and simulating land use type changes.Taking the Lanzhou-Baiyin metropolitan area in arid region of northwestern China as a case study,this research simulated land use patterns in 2030 under four development scenarios(natural development,urban economic optimization,ecological conservation priority,and urban-water coordinated development scenarios).The results identified 109.81 km^(2) of water–ecological source areas and 43 water–ecological corridors with a total length of 1255.4 km.Predicted land use patterns for 2030 displayed diverse trends,constrained by water–ecological sensitive areas across different scenarios,with urban built-up land mainly expanding radially around the central urban axis.The urban-water coordinated development scenario was the optimal solution that meets both urban development needs and water–ecological protection objectives.The urban built-up land could reach 546.68 km2 in 2030,representing a 91.39 km^(2) increase compared to 2020.This study aims to improve spatial planning methods under the “determining cities by water” concept,scientifically supporting territorial spatial planning and providing theoretical support for the coupling of urban development and natural environment in water-scarce arid regions.展开更多
Various velocity models have been built for Southeast Qinghai-Xizang Plateau with the purpose of revealing the internal dynamics and estimating local seismic hazards.In this study,we use a 3-D full-waveform modeling p...Various velocity models have been built for Southeast Qinghai-Xizang Plateau with the purpose of revealing the internal dynamics and estimating local seismic hazards.In this study,we use a 3-D full-waveform modeling package to systematically validate three published continental-scale velocity models,that is,Shen2016,FWEA18,and USTClitho1.0,leveraging the ample datasets in Southeast Qinghai-Xizang Plateau region.Travel time residuals and waveform similarities are measured between observed empirical Green’s functions and synthetic waveforms.The results show that the Shen2016 model,derived from traditional surface wave tomography,performs best in fitting Rayleigh waves in the Southeast Qinghai-Xizang Plateau,followed by FWEA18,built from full-waveform inversion of long-period body and surface waves.The USTClitho1.0 model,although inverted from body wave datasets,is comparable with FWEA18 in fitting Rayleigh waves.The results also show that all the models are faster than the ground-truth model and show relatively large travel-time residuals and poor waveform similarities at shorter period bands,possibly caused by small-scale structural heterogeneities in the shallower crust.We further invert the time residuals for spatial velocity residuals and reveal that all three models underestimate the amplitudes of high-and low-velocity anomalies.The underestimated amplitude is up to 4%,which is non-negligible considering that the overall amplitude of anomalies is only 5%−10%in the crust.These results suggest that datasets and the inversion method are both essential to building accurate models and further refinements of these models are necessary.展开更多
Coal underground gasification(UCG)transforms the physical extraction of coal into the chemical extraction of gas,which is effective for exploiting deep coal deposits.Numerical simulation technology for UCG is a crucia...Coal underground gasification(UCG)transforms the physical extraction of coal into the chemical extraction of gas,which is effective for exploiting deep coal deposits.Numerical simulation technology for UCG is a crucial tool for studying the complex processes involved in coal gasification.This study was conducted to determine the direction in which UCG numerical simulation is developing,specifically by reviewing the research progress and achievements made in this area and identifying the existing problems and future research directions.The findings indicate the following:(1)Research has focused on the reaction issues of coal underground gasification,considering mass and heat transfer effects and gasification cavity expansion.Chemical equilibrium,gasification block,packed bed,and gasification channel models have been developed,which have certain advantages in solving gasification reaction problems influenced by cavity structure and reasonable simplifications capable of describing local issues.(2)The dynamic description of gasification cavity structures is a challenging problem that UCG numerical simulation needs to address.The cavity expansion mechanism includes thermochemical consumption,coal spalling,roof collapse,and debris accumulation.Thermochemical consumption causes the mechanical properties of coal and rock to change,leading to spalling under stress.(3)Process models emphasize dynamic simulations of the gasification process,including cavity evolution and gasification products.The reactor combination model,continuous medium equivalent model,and multimodule integration model are primarily used.(4)Future UCG numerical simulation technology development will prioritize modularity,systematization,and intelligence.There is an urgent need to facilitate the chemical reaction kinetics of large coal blocks,the coupling of discontinuous media,and the integration of multifunctional systems,including that of numerical simulation technology with artificial intelligence.With continuous improvements,numerical simulation technology will play a greater technical supporting role in UCG industrialization.展开更多
With the aid of multi-agent based modeling approach to complex systems, the hierarchy simulation models of carrier-based aircraft catapult launch are developed. Ocean, carrier, aircraft, and atmosphere are treated as ...With the aid of multi-agent based modeling approach to complex systems, the hierarchy simulation models of carrier-based aircraft catapult launch are developed. Ocean, carrier, aircraft, and atmosphere are treated as aggregation agents, the detailed components like catapult, landing gears, and disturbances are considered as meta-agents, which belong to their aggregation agent. Thus, the model with two layers is formed i.e. the aggregation agent layer and the meta-agent layer. The information communication among all agents is described. The meta-agents within one aggregation agent communicate with each other directly by information sharing, but the meta-agents, which belong to different aggregation agents exchange their information through the aggregation layer first, and then perceive it from the sharing environment, that is the aggregation agent. Thus, not only the hierarchy model is built, but also the environment perceived by each agent is specified. Meanwhile, the problem of balancing the independency of agent and the resource consumption brought by real-time communication within multi-agent system （MAS） is resolved. Each agent involved in carrier-based aircraft catapult launch is depicted, with considering the interaction within disturbed atmospheric environment and multiple motion bodies including carrier, aircraft, and landing gears. The models of reactive agents among them are derived based on tensors, and the perceived messages and inner frameworks of each agent are characterized. Finally, some results of a simulation instance are given. The simulation and modeling of dynamic system based on multi-agent system is of benefit to express physical concepts and logical hierarchy clearly and precisely. The system model can easily draw in kinds of other agents to achieve a precise simulation of more complex system. This modeling technique makes the complex integral dynamic equations of multibodies decompose into parallel operations of single agent, and it is convenient to expand, maintain, and reuse the program codes.展开更多
This paper presents two approaches for system-level simulation of force-balance accelerometers. The derivation of the system-level model is elaborated and simulation results are obtained from the implementation of tho...This paper presents two approaches for system-level simulation of force-balance accelerometers. The derivation of the system-level model is elaborated and simulation results are obtained from the implementation of those strategies on the fabricated silicon force-balance MEMS accelerometer. The mathematical model presented is implemented in VHDL- AMS and SIMULINK TM,respectively. The simulation results from the two approaches are compared and show a slight difference. Using VHDL-AMS is flexible,reusable,and more accurate. But there is not a mature solver developed for the language and this approach takes more time, while the simulation model can be easily built and quickly evaluated using SIMULINK.展开更多
Aiming at the issues of poor scalability,single training modes,and missing platform foundation in current parachute training simulation systems,a method for a parachute training simulation system supporting the"1...Aiming at the issues of poor scalability,single training modes,and missing platform foundation in current parachute training simulation systems,a method for a parachute training simulation system supporting the"1+N+N"mode is proposed by building a flexible functional structure design based on four domains and two systems architecture,which can adapt to multiple working modes such as"1+N"and"1+N(*)".This method can effectively save the cost and time of upgrading and expanding system capacity,greatly increasing the lifespan and availability of the system.展开更多
The presented study analyses the impact of hysteresis on the response of mechanical systems.The main objective is to determine how the hysteretic models influence the system behaviour and if they can be utilised to de...The presented study analyses the impact of hysteresis on the response of mechanical systems.The main objective is to determine how the hysteretic models influence the system behaviour and if they can be utilised to describe a damaged or a faulty system.The hysteretic models are able to describe various types of nonlinear behaviour that can reflect the wear or damage of the system components.The data obtained from these models can possibly serve as a basis for the advanced approaches,such as digital twin modelling and predictive maintenance.All the results presented in this study were obtained in the MATLAB environment.The first part of the study provides a concise review of hysteretic models and compares them under the condition of equal energy dissipation per loading cycle.The models considered include the linear,bilinear,Bouc-Wen,Wang-Wen,and generalised Bouc-Wen models.The second part focuses on the development of a mechanical model and the implementation of the mentioned hysteretic models.The stochastic modelling of the driving forces is carried out using the Kanai-Tajimi differential model.The results show that the hysteretic models noticeably influence the treated model.This is also reflected in the frequency domain.The behaviour of hysteretic systems suggests increased energy dissipation combined with the changes in stiffness of the suspension components.Among the presented models,the asymmetric models can be considered as the most suitable for further modelling of damaged systems.展开更多
Climate model prediction has been improved by enhancing model resolution as well as the implementation of sophisticated physical parameterization and refinement of data assimilation systems[section 6.1 in Wang et al.(...Climate model prediction has been improved by enhancing model resolution as well as the implementation of sophisticated physical parameterization and refinement of data assimilation systems[section 6.1 in Wang et al.(2025)].In relation to seasonal forecasting and climate projection in the East Asian summer monsoon season,proper simulation of the seasonal migration of rain bands by models is a challenging and limiting factor[section 7.1 in Wang et al.(2025)].展开更多
This study develops a surrogate super-resolution(SR)framework that accelerates finite element method(FEM)-based computational fluid dynamics(CFD)using deep learning.High-resolution(HR)FEM-based CFDremains computationa...This study develops a surrogate super-resolution(SR)framework that accelerates finite element method(FEM)-based computational fluid dynamics(CFD)using deep learning.High-resolution(HR)FEM-based CFDremains computationally prohibitive for time-sensitive applications,including patient-specific aneurysm hemodynamics where rapid turnaround is valuable.The proposed pipeline learns to reconstruct HR velocity-magnitude fields fromlow-resolution(LR)FEM solutions generated under the same governing equations and boundary conditions.It consistsof three modules:(i)offline pre-training of a residual network on representative vascular geometries;(ii)lightweightfine-tuning to adapt the pretrained model to geometric variability,including patient-specific aneurysm morphologies;and(iii)an unstructured-to-structured sampling strategy with region-of-interest upsampling that concentrates resolution in flow-critical zones(e.g.,the aneurysm sac)rather than the full domain.This targeted reconstruction substantiallyreduces inference and post-processing cost while preserving key HR flow features.Experiments on cerebral aneurysmmodels show that HR velocity-magnitude fields can be recovered with accuracy comparable to direct HR simulationsat less than 1%of the direct HR simulation cost per analysis(LR simulation and SR inference),while adaptation to newgeometries requires only lightweight fine-tuning with limited target-specific HR data.While clinical endpoints andadditional variables(e.g.,pressure or wall-based metrics)are left for future work,the results indicate that the proposedsurrogate SR approach can streamline FEM-based CFD workflows toward near real-time hemodynamic analysis acrossmorphologically similar vascular models.展开更多
The stochastic extended finite-fault simulation method(EXSIM)is a widely used tool in seismological research,with applications in ground motion prediction and simulation,seismic hazard analysis,and engineering studies...The stochastic extended finite-fault simulation method(EXSIM)is a widely used tool in seismological research,with applications in ground motion prediction and simulation,seismic hazard analysis,and engineering studies.However,recent studies have revealed a significant limitation:EXSIM tends to overpredict ground motions in the low-to-intermediate frequency range,particularly for large thrust earthquakes that are often characterized by a double-corner-frequency source model.To address this issue and enhance simulation accuracy,this study introduces two key improvements:(1)a novel asperity-distributed stress-drop composite fault model and(2)a hybrid application of EXSIM with the composite fault model.The proposed method is validated through its application to the 2013 M_(w)6.7 Lushan earthquake that occurred in China and six thrust earthquakes with an M_(w)≥6.5 in Japan.By comparing the simulated ground motions with recorded data,the results demonstrate that the improved method achieves consistent accuracy across the high-and low-frequency spectrum(combined goodness-of-fit:CGOF<0.35).This study significantly broadens the applicability of stochastic finite-fault simulations,enabling more reliable predictions for a wider range of seismic scenarios,including complex thrust faulting events.展开更多
Understanding the structure of coal is helpful to understand the diverse reactivity of coal at a molecular scale and offer support for clean and effective utilization of coal.The physical properties of a typical coal ...Understanding the structure of coal is helpful to understand the diverse reactivity of coal at a molecular scale and offer support for clean and effective utilization of coal.The physical properties of a typical coal from east of Ningxia were characterized by some analysis methods such as elemental analysis,FT-IR,XPS,and ^(13)C NMR.And the key parameters of the microstructure of the coal sample were obtained such as the type,valence and chemical bond and so on.The molecular composition of coal has been established as C_(202)H_(153)O_(38)N_(3)S_(2),and a three-dimensional representation of its molecular structure was created.The molecular dynamics approach utilizing reactive force fields was employed to model the process of coal gasification.The influence of reaction force fields and temperature on coal gasification process were investigated,and the main small molecule products in different atmospheres were tracked.It was indicated that the consumption and consumption rate of raw coal and the production of primary products increased with increasing of the temperature.All carbon elements in coal were converted into fragments with less than three carbon atoms at the H_(2)O atmosphere and 3500-4000 K,and the C_(1) content can reach 97.73% at 4000 K.It was proved indirectly that the gasification reaction process had been completed.In mixed atmospheres,the gasification condition closest to industrial scenarios was 500H_(2)O + 1500CO_(2),yielding a CO/H_(2) ratio of 3.52,matching actual outcomes.Molecular dynamics simulation of gasification process based on coal macromolecules is conducive to reveal gasification reaction mechanism.展开更多
The current research of large eddy simulation （LES） of turbulent flow in pumps mainly concentrates in applying conventional subgrid-scale （SGS） model to simulate turbulent flow, which aims at obtaining the flow fi...The current research of large eddy simulation （LES） of turbulent flow in pumps mainly concentrates in applying conventional subgrid-scale （SGS） model to simulate turbulent flow, which aims at obtaining the flow field in pump. The selection of SGS model is usually not considered seriously, so the accuracy and efficiency of the simulation cannot be ensured. Three SGS models including Smagorinsky-Lilly model, dynamic Smagorinsky model and dynamic mixed model are comparably studied by using the commercial CFD code Fluent combined with its user define function. The simulations are performed for the turbulent flow in a centrifugal pump impeller. The simulation results indicate that the mean flows predicted by the three SGS models agree well with the experimental data obtained from the test that detailed measurements of the flow inside the rotating passages of a six-bladed shrouded centrifugal pump impeller performed using particle image velocimetry （PIV） and laser Doppler velocimetry （LDV）. The comparable results show that dynamic mixed model gives the most accurate results for mean flow in the centrifugal pump impeller. The SGS stress of dynamic mixed model is decompose into the scale similar part and the eddy viscous part. The scale similar part of SGS stress plays a significant role in high curvature regions, such as the leading edge and training edge of pump blade. It is also found that the dynamic mixed model is more adaptive to compute turbulence in the pump impeller. The research results presented is useful to improve the computational accuracy and efficiency of LES for centrifugal pumps, and provide important reference for carrying out simulation in similar fluid machineries.展开更多
The global rise in energy demand, particularly in remote and sparsely populated regions, necessitates innovative and cost-effective electrical distribution solutions. Traditional Rural Electrification (RE) methods, li...The global rise in energy demand, particularly in remote and sparsely populated regions, necessitates innovative and cost-effective electrical distribution solutions. Traditional Rural Electrification (RE) methods, like Conventional Rural Electrification (CRE), have proven economically unfeasible in such areas due to high infrastructure costs and low electricity demand. Consequently, Unconventional Rural Electrification (URE) technologies, such as Capacitor Coupled Substations (CCS), are gaining attention as viable alternatives. This study presents the design and simulation of an 80 kW CCS system, which taps power directly from a 132 kV transmission line to supply low-voltage consumers. The critical components of the CCS, the capacitors are calculated, then a MATLAB/Simulink model with the attained results is executed. Mathematical representation and state-space representation for maintaining the desired tapped voltage area also developed. The research further explores the feasibility and operational performance of this CCS configuration, aiming to address the challenges of rural electrification by offering a sustainable and scalable solution. The results show that the desired value of the tapped voltage can be achieved at any level of High Voltage (HV) with the selection of capacitors that are correctly rated. With an adequately designed control strategy, the research also shows that tapped voltage can be attained under both steady-state and dynamic loads. By leveraging CCS technology, the study demonstrates the potential for delivering reliable electricity to underserved areas, highlighting the system’s practicality and effectiveness in overcoming the limitations of conventional distribution methods.展开更多
This study investigated and simulated land use patterns in Beijing for the year 2000 and the year 2005 from the actual land use data for the year 1995 and the year 2000,respectively,by combining spatial land allocatio...This study investigated and simulated land use patterns in Beijing for the year 2000 and the year 2005 from the actual land use data for the year 1995 and the year 2000,respectively,by combining spatial land allocation simulation using the CLUE-S model,and numerical land demand prediction using the Markov model.The simulations for 2000 and 2005 were confirmed to be generally accurate using Kappa indices.Then the land-use scenarios for Beijing in 2015 were simulated assuming two modes of development:1) urban development following existing trends;and 2) under a strict farmland control.The simulations suggested that under either mode,urbanized areas would expand at the expense of land for other uses.This expansion was predicted to dominate the land-use conversions between 2005 and 2015,and was expected to be accompanied by an extensive loss of farmland.The key susceptible to land-use changes were found to be located at the central urban Beijing and the surrounding regions including Yanqing County,Changping District and Fangshan District.Also,the simulations predicted a considerable expansion of urban/suburban areas in the mountainous regions of Beijing,suggesting a need for priority monitoring and protection.展开更多
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.
基金supported by Excellent Research Group Project for Multiphase Evolution in Hyper-Gravity of the National Natural Science Foundation of China(No.52588202)。
文摘The India-Asia collision resulted in the formation of Qinghai-Tibet Plateau.Lower crustal flow model was proposed to explain the mechanism of Cenozoic tectonic deformation of Qinghai-Tibet Plateau.In this study,we propose a new approach by combining centrifugal analog modeling with numerical simulation to simulate the tectonic uplift history of the plateau based on the lower crustal flow model,and to investigate the material migration characteristics and the influence of crustal motion velocity and ductile layer viscosity on the plateau tectonic geomorphology.The models reproduce steep-sided flat-topped geomorphic features and clockwise rotation of the material at eastern Himalayan Syntaxis,verifying the rationality of the models.The results show that the greater the crustal motion velocity and the greater the ductile layer viscosity,the steeper the terrain change;and conversely,the smaller the crustal motion velocity and the smaller the ductile layer viscosity,the gentler the terrain change.This study further indicates that the weak lower crust plays an important role in the formation of geomorphic features and material migration characteristics of Qinghai-Tibet Plateau,and provides a new insight for the study of the uplift mechanism of the Tibetan Plateau.
基金support from National Natural Science Foundation of China(Grant No.51874033)to Prof.Hai-Yan Tang.
文摘In view of the frequent deterioration of molten steel quality during the tundish filling process,the slag-steel-air interface behavior in a tundish,including liquid level fluctuation,slag eyes,slag entrapment and air suction during the steady-state casting and filling process,was comparatively studied through physical modeling and mathematical simulation methods.During the filling process,the liquid surface forms a large-size slag eye under the impact of molten steel from a ladle shroud,which simultaneously results in a violent fluctuation of liquid level.Concurrently,the liquid flow entrains the air phase and the cover slag into the tundish impact zone,resulting in slag entrapment and air suction.At filling flow rates of 1.5Q,2.0Q,and 2.5Q(Q is the flow rate under steady-state casting),the amount of slag entrapped is 8.39×10^(-5),9.65×10^(-5),and 12.7×10^(-5)m^(3),respectively,while the volume of air aspirated is 0.84×10^(-4),1.47×10^(-4),and 2.01×10^(-4)m^(3),indicating that slag entrapment and air suction intensify with an increase in tundish filling flow rate.Flow field characterization identifies eddy currents in the impact zone as the primary driver of the above phenomena.Proper filling process parameters were proposed to improve the steel quality during the tundish filling.
基金financially supported by the National Key Research and Development Program of China (2022YFB3706802)。
文摘Automation and intelligence have become the primary trends in the design of investment casting processes.However,the design of gating and riser systems still lacks precise quantitative evaluation criteria.Numerical simulation plays a significant role in quantitatively evaluating current processes and making targeted improvements,but its limitations lie in the inability to dynamically reflect the formation outcomes of castings under varying process conditions,making real-time adjustments to gating and riser designs challenging.In this study,an automated design model for gating and riser systems based on integrated parametric 3D modeling-simulation framework is proposed,which enhances the flexibility and usability of evaluating the casting process by simulation.Firstly,geometric feature extraction technology is employed to obtain the geometric information of the target casting.Based on this information,an automated design framework for gating and riser systems is established,incorporating multiple structural parameters for real-time process control.Subsequently,the simulation results for various structural parameters are analyzed,and the influence of these parameters on casting formation is thoroughly investigated.Finally,the optimal design scheme is generated and validated through experimental verification.Simulation analysis and experimental results show that using a larger gate neck(24 mm in side length) and external risers promotes a more uniform temperature distribution and a more stable flow state,effectively eliminating shrinkage cavities and enhancing process yield by 15%.
文摘We develop and implement a Stochastic Discrete Event Simulation(SDES)algorithm to model the housing re-covery trajectory after an extreme event.The algorithm models discrete events and their underlying uncertainties in each construction phase.Specifically,the algorithm is developed for the Government Assisted Owner Driven(GAOD)reconstruction system to simulate long-term recovery trajectory.SDES,as a flexible modeling approach,can simulate any housing recovery scenario that follows phased reconstruction.The 2015 M 7.8 Gorkha earthquake sequence in Nepal is considered the extreme event,with 796,245 buildings requiring reconstruction.We present some recovery trajectories from severely hit,crisis hit,and earthquake hit parishes,comparing them with the actual reconstruction progress.We also assess quality and improvement of reconstructed buildings using seismic fragility functions,compared to pre-earthquake constructions.Housing recovery uncertainties are dissected in relation to reconstruction pace.We conclude that the vast majority of the reconstructed buildings followed the Build Back Better(BBB)approach and missed the opportunity to pursue the Build Back Resilient(BBR)approach due to multifaceted challenges ranging from unclear policies to economic constraints.We critically assess the GAOD vs Owner Driven(OD)recovery framework and conclude that insurance-supported and technically assisted OD approach could be the most suitable model for post extreme event housing recovery.
基金supported by the National Natural Science Foundation of China (42471230)。
文摘Coordinating urban development with the protection of water resources is a serious global challenge faced by countries worldwide.This study constructed the coupled Water Ecological Security Pattern-Future Land Use Simulation(WESP-FLUS) model by integrating methods for identifying water–ecological sensitive areas and simulating land use type changes.Taking the Lanzhou-Baiyin metropolitan area in arid region of northwestern China as a case study,this research simulated land use patterns in 2030 under four development scenarios(natural development,urban economic optimization,ecological conservation priority,and urban-water coordinated development scenarios).The results identified 109.81 km^(2) of water–ecological source areas and 43 water–ecological corridors with a total length of 1255.4 km.Predicted land use patterns for 2030 displayed diverse trends,constrained by water–ecological sensitive areas across different scenarios,with urban built-up land mainly expanding radially around the central urban axis.The urban-water coordinated development scenario was the optimal solution that meets both urban development needs and water–ecological protection objectives.The urban built-up land could reach 546.68 km2 in 2030,representing a 91.39 km^(2) increase compared to 2020.This study aims to improve spatial planning methods under the “determining cities by water” concept,scientifically supporting territorial spatial planning and providing theoretical support for the coupling of urban development and natural environment in water-scarce arid regions.
基金supported by the Special Fund of the Institute of Geophysics,China Earthquake Administration(Nos.DQJB23R28 and DQJB22K40)the National Natural Science Foundation of China(Nos.42304078,U1839210 and 42104043).
文摘Various velocity models have been built for Southeast Qinghai-Xizang Plateau with the purpose of revealing the internal dynamics and estimating local seismic hazards.In this study,we use a 3-D full-waveform modeling package to systematically validate three published continental-scale velocity models,that is,Shen2016,FWEA18,and USTClitho1.0,leveraging the ample datasets in Southeast Qinghai-Xizang Plateau region.Travel time residuals and waveform similarities are measured between observed empirical Green’s functions and synthetic waveforms.The results show that the Shen2016 model,derived from traditional surface wave tomography,performs best in fitting Rayleigh waves in the Southeast Qinghai-Xizang Plateau,followed by FWEA18,built from full-waveform inversion of long-period body and surface waves.The USTClitho1.0 model,although inverted from body wave datasets,is comparable with FWEA18 in fitting Rayleigh waves.The results also show that all the models are faster than the ground-truth model and show relatively large travel-time residuals and poor waveform similarities at shorter period bands,possibly caused by small-scale structural heterogeneities in the shallower crust.We further invert the time residuals for spatial velocity residuals and reveal that all three models underestimate the amplitudes of high-and low-velocity anomalies.The underestimated amplitude is up to 4%,which is non-negligible considering that the overall amplitude of anomalies is only 5%−10%in the crust.These results suggest that datasets and the inversion method are both essential to building accurate models and further refinements of these models are necessary.
基金supported by Natural Science Research Project of Yangzhou University Guangling College,China(Grant No.ZKZD25002)Youth Science and Technology Special Project of PetroChina(Grant No.2024DQ03221)Basic Research Project of Institute Research Institute of Exploration and Development,PetroChina(Grant No.101001cq0b52394).
文摘Coal underground gasification(UCG)transforms the physical extraction of coal into the chemical extraction of gas,which is effective for exploiting deep coal deposits.Numerical simulation technology for UCG is a crucial tool for studying the complex processes involved in coal gasification.This study was conducted to determine the direction in which UCG numerical simulation is developing,specifically by reviewing the research progress and achievements made in this area and identifying the existing problems and future research directions.The findings indicate the following:(1)Research has focused on the reaction issues of coal underground gasification,considering mass and heat transfer effects and gasification cavity expansion.Chemical equilibrium,gasification block,packed bed,and gasification channel models have been developed,which have certain advantages in solving gasification reaction problems influenced by cavity structure and reasonable simplifications capable of describing local issues.(2)The dynamic description of gasification cavity structures is a challenging problem that UCG numerical simulation needs to address.The cavity expansion mechanism includes thermochemical consumption,coal spalling,roof collapse,and debris accumulation.Thermochemical consumption causes the mechanical properties of coal and rock to change,leading to spalling under stress.(3)Process models emphasize dynamic simulations of the gasification process,including cavity evolution and gasification products.The reactor combination model,continuous medium equivalent model,and multimodule integration model are primarily used.(4)Future UCG numerical simulation technology development will prioritize modularity,systematization,and intelligence.There is an urgent need to facilitate the chemical reaction kinetics of large coal blocks,the coupling of discontinuous media,and the integration of multifunctional systems,including that of numerical simulation technology with artificial intelligence.With continuous improvements,numerical simulation technology will play a greater technical supporting role in UCG industrialization.
基金Aeronautical Science Foundation of China (2006ZA51004)
文摘With the aid of multi-agent based modeling approach to complex systems, the hierarchy simulation models of carrier-based aircraft catapult launch are developed. Ocean, carrier, aircraft, and atmosphere are treated as aggregation agents, the detailed components like catapult, landing gears, and disturbances are considered as meta-agents, which belong to their aggregation agent. Thus, the model with two layers is formed i.e. the aggregation agent layer and the meta-agent layer. The information communication among all agents is described. The meta-agents within one aggregation agent communicate with each other directly by information sharing, but the meta-agents, which belong to different aggregation agents exchange their information through the aggregation layer first, and then perceive it from the sharing environment, that is the aggregation agent. Thus, not only the hierarchy model is built, but also the environment perceived by each agent is specified. Meanwhile, the problem of balancing the independency of agent and the resource consumption brought by real-time communication within multi-agent system （MAS） is resolved. Each agent involved in carrier-based aircraft catapult launch is depicted, with considering the interaction within disturbed atmospheric environment and multiple motion bodies including carrier, aircraft, and landing gears. The models of reactive agents among them are derived based on tensors, and the perceived messages and inner frameworks of each agent are characterized. Finally, some results of a simulation instance are given. The simulation and modeling of dynamic system based on multi-agent system is of benefit to express physical concepts and logical hierarchy clearly and precisely. The system model can easily draw in kinds of other agents to achieve a precise simulation of more complex system. This modeling technique makes the complex integral dynamic equations of multibodies decompose into parallel operations of single agent, and it is convenient to expand, maintain, and reuse the program codes.
文摘This paper presents two approaches for system-level simulation of force-balance accelerometers. The derivation of the system-level model is elaborated and simulation results are obtained from the implementation of those strategies on the fabricated silicon force-balance MEMS accelerometer. The mathematical model presented is implemented in VHDL- AMS and SIMULINK TM,respectively. The simulation results from the two approaches are compared and show a slight difference. Using VHDL-AMS is flexible,reusable,and more accurate. But there is not a mature solver developed for the language and this approach takes more time, while the simulation model can be easily built and quickly evaluated using SIMULINK.
文摘Aiming at the issues of poor scalability,single training modes,and missing platform foundation in current parachute training simulation systems,a method for a parachute training simulation system supporting the"1+N+N"mode is proposed by building a flexible functional structure design based on four domains and two systems architecture,which can adapt to multiple working modes such as"1+N"and"1+N(*)".This method can effectively save the cost and time of upgrading and expanding system capacity,greatly increasing the lifespan and availability of the system.
基金supported by projects KEGA,Nos.002ŽU-4/2023,and 005ŽU-4/2024,and by the project VEGA,No.1/0423/23.
文摘The presented study analyses the impact of hysteresis on the response of mechanical systems.The main objective is to determine how the hysteretic models influence the system behaviour and if they can be utilised to describe a damaged or a faulty system.The hysteretic models are able to describe various types of nonlinear behaviour that can reflect the wear or damage of the system components.The data obtained from these models can possibly serve as a basis for the advanced approaches,such as digital twin modelling and predictive maintenance.All the results presented in this study were obtained in the MATLAB environment.The first part of the study provides a concise review of hysteretic models and compares them under the condition of equal energy dissipation per loading cycle.The models considered include the linear,bilinear,Bouc-Wen,Wang-Wen,and generalised Bouc-Wen models.The second part focuses on the development of a mechanical model and the implementation of the mentioned hysteretic models.The stochastic modelling of the driving forces is carried out using the Kanai-Tajimi differential model.The results show that the hysteretic models noticeably influence the treated model.This is also reflected in the frequency domain.The behaviour of hysteretic systems suggests increased energy dissipation combined with the changes in stiffness of the suspension components.Among the presented models,the asymmetric models can be considered as the most suitable for further modelling of damaged systems.
文摘Climate model prediction has been improved by enhancing model resolution as well as the implementation of sophisticated physical parameterization and refinement of data assimilation systems[section 6.1 in Wang et al.(2025)].In relation to seasonal forecasting and climate projection in the East Asian summer monsoon season,proper simulation of the seasonal migration of rain bands by models is a challenging and limiting factor[section 7.1 in Wang et al.(2025)].
文摘This study develops a surrogate super-resolution(SR)framework that accelerates finite element method(FEM)-based computational fluid dynamics(CFD)using deep learning.High-resolution(HR)FEM-based CFDremains computationally prohibitive for time-sensitive applications,including patient-specific aneurysm hemodynamics where rapid turnaround is valuable.The proposed pipeline learns to reconstruct HR velocity-magnitude fields fromlow-resolution(LR)FEM solutions generated under the same governing equations and boundary conditions.It consistsof three modules:(i)offline pre-training of a residual network on representative vascular geometries;(ii)lightweightfine-tuning to adapt the pretrained model to geometric variability,including patient-specific aneurysm morphologies;and(iii)an unstructured-to-structured sampling strategy with region-of-interest upsampling that concentrates resolution in flow-critical zones(e.g.,the aneurysm sac)rather than the full domain.This targeted reconstruction substantiallyreduces inference and post-processing cost while preserving key HR flow features.Experiments on cerebral aneurysmmodels show that HR velocity-magnitude fields can be recovered with accuracy comparable to direct HR simulationsat less than 1%of the direct HR simulation cost per analysis(LR simulation and SR inference),while adaptation to newgeometries requires only lightweight fine-tuning with limited target-specific HR data.While clinical endpoints andadditional variables(e.g.,pressure or wall-based metrics)are left for future work,the results indicate that the proposedsurrogate SR approach can streamline FEM-based CFD workflows toward near real-time hemodynamic analysis acrossmorphologically similar vascular models.
基金National Key Research and Development Program of China under Grant No.2022YFC3003601National Natural Science Foundation of China under Grant No.52478570+1 种基金Heilongjiang Provincial Natural Science Foundation Outstanding Youth Program under Grant No.J020245002the Key Research and Development Program of Xinjiang Production and Construction Corps under Grant No.2024AB077。
文摘The stochastic extended finite-fault simulation method(EXSIM)is a widely used tool in seismological research,with applications in ground motion prediction and simulation,seismic hazard analysis,and engineering studies.However,recent studies have revealed a significant limitation:EXSIM tends to overpredict ground motions in the low-to-intermediate frequency range,particularly for large thrust earthquakes that are often characterized by a double-corner-frequency source model.To address this issue and enhance simulation accuracy,this study introduces two key improvements:(1)a novel asperity-distributed stress-drop composite fault model and(2)a hybrid application of EXSIM with the composite fault model.The proposed method is validated through its application to the 2013 M_(w)6.7 Lushan earthquake that occurred in China and six thrust earthquakes with an M_(w)≥6.5 in Japan.By comparing the simulated ground motions with recorded data,the results demonstrate that the improved method achieves consistent accuracy across the high-and low-frequency spectrum(combined goodness-of-fit:CGOF<0.35).This study significantly broadens the applicability of stochastic finite-fault simulations,enabling more reliable predictions for a wider range of seismic scenarios,including complex thrust faulting events.
基金supported by the National Natural Science Foundation of China (U21A20319)the National Discipline Construction Project of Ningxia (NXYLXK2017A04)。
文摘Understanding the structure of coal is helpful to understand the diverse reactivity of coal at a molecular scale and offer support for clean and effective utilization of coal.The physical properties of a typical coal from east of Ningxia were characterized by some analysis methods such as elemental analysis,FT-IR,XPS,and ^(13)C NMR.And the key parameters of the microstructure of the coal sample were obtained such as the type,valence and chemical bond and so on.The molecular composition of coal has been established as C_(202)H_(153)O_(38)N_(3)S_(2),and a three-dimensional representation of its molecular structure was created.The molecular dynamics approach utilizing reactive force fields was employed to model the process of coal gasification.The influence of reaction force fields and temperature on coal gasification process were investigated,and the main small molecule products in different atmospheres were tracked.It was indicated that the consumption and consumption rate of raw coal and the production of primary products increased with increasing of the temperature.All carbon elements in coal were converted into fragments with less than three carbon atoms at the H_(2)O atmosphere and 3500-4000 K,and the C_(1) content can reach 97.73% at 4000 K.It was proved indirectly that the gasification reaction process had been completed.In mixed atmospheres,the gasification condition closest to industrial scenarios was 500H_(2)O + 1500CO_(2),yielding a CO/H_(2) ratio of 3.52,matching actual outcomes.Molecular dynamics simulation of gasification process based on coal macromolecules is conducive to reveal gasification reaction mechanism.
基金supported by National Natural Science Foundation of China (Grant Nos. 51139007, 51079151, 51079152)Research Fundfor the Doctoral Program of Higher Education of China (Grant No. 0100008110012)
文摘The current research of large eddy simulation （LES） of turbulent flow in pumps mainly concentrates in applying conventional subgrid-scale （SGS） model to simulate turbulent flow, which aims at obtaining the flow field in pump. The selection of SGS model is usually not considered seriously, so the accuracy and efficiency of the simulation cannot be ensured. Three SGS models including Smagorinsky-Lilly model, dynamic Smagorinsky model and dynamic mixed model are comparably studied by using the commercial CFD code Fluent combined with its user define function. The simulations are performed for the turbulent flow in a centrifugal pump impeller. The simulation results indicate that the mean flows predicted by the three SGS models agree well with the experimental data obtained from the test that detailed measurements of the flow inside the rotating passages of a six-bladed shrouded centrifugal pump impeller performed using particle image velocimetry （PIV） and laser Doppler velocimetry （LDV）. The comparable results show that dynamic mixed model gives the most accurate results for mean flow in the centrifugal pump impeller. The SGS stress of dynamic mixed model is decompose into the scale similar part and the eddy viscous part. The scale similar part of SGS stress plays a significant role in high curvature regions, such as the leading edge and training edge of pump blade. It is also found that the dynamic mixed model is more adaptive to compute turbulence in the pump impeller. The research results presented is useful to improve the computational accuracy and efficiency of LES for centrifugal pumps, and provide important reference for carrying out simulation in similar fluid machineries.
文摘The global rise in energy demand, particularly in remote and sparsely populated regions, necessitates innovative and cost-effective electrical distribution solutions. Traditional Rural Electrification (RE) methods, like Conventional Rural Electrification (CRE), have proven economically unfeasible in such areas due to high infrastructure costs and low electricity demand. Consequently, Unconventional Rural Electrification (URE) technologies, such as Capacitor Coupled Substations (CCS), are gaining attention as viable alternatives. This study presents the design and simulation of an 80 kW CCS system, which taps power directly from a 132 kV transmission line to supply low-voltage consumers. The critical components of the CCS, the capacitors are calculated, then a MATLAB/Simulink model with the attained results is executed. Mathematical representation and state-space representation for maintaining the desired tapped voltage area also developed. The research further explores the feasibility and operational performance of this CCS configuration, aiming to address the challenges of rural electrification by offering a sustainable and scalable solution. The results show that the desired value of the tapped voltage can be achieved at any level of High Voltage (HV) with the selection of capacitors that are correctly rated. With an adequately designed control strategy, the research also shows that tapped voltage can be attained under both steady-state and dynamic loads. By leveraging CCS technology, the study demonstrates the potential for delivering reliable electricity to underserved areas, highlighting the system’s practicality and effectiveness in overcoming the limitations of conventional distribution methods.
基金Under the auspices of National Natural Science Foundation of China (No. 70903061,41171440)National Public Benefit (Land) Research Foundation of China (No. 201111014)Fundamental Research Funds for the Central Universities (No. 2011YXL055)
文摘This study investigated and simulated land use patterns in Beijing for the year 2000 and the year 2005 from the actual land use data for the year 1995 and the year 2000,respectively,by combining spatial land allocation simulation using the CLUE-S model,and numerical land demand prediction using the Markov model.The simulations for 2000 and 2005 were confirmed to be generally accurate using Kappa indices.Then the land-use scenarios for Beijing in 2015 were simulated assuming two modes of development:1) urban development following existing trends;and 2) under a strict farmland control.The simulations suggested that under either mode,urbanized areas would expand at the expense of land for other uses.This expansion was predicted to dominate the land-use conversions between 2005 and 2015,and was expected to be accompanied by an extensive loss of farmland.The key susceptible to land-use changes were found to be located at the central urban Beijing and the surrounding regions including Yanqing County,Changping District and Fangshan District.Also,the simulations predicted a considerable expansion of urban/suburban areas in the mountainous regions of Beijing,suggesting a need for priority monitoring and protection.
