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
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
A model suitable for describing the mechanical response of thin elastic objects is proposed to simulate the deformation of guide wires in minimally invasive interventions. The main objective of this simulation is to p...A model suitable for describing the mechanical response of thin elastic objects is proposed to simulate the deformation of guide wires in minimally invasive interventions. The main objective of this simulation is to provide doctors an opportunity to rehearse the surgery and select an optimal operation plan before the real surgery. In this model the guide wire is discretized with the multi-body representation and its elastic energy derivate from elastic theory is a polynomial function of the nodal displacements. The vascular structure is represented by a tetrahedron mesh extended from the triangular mesh of the artery, which can be extracted from the patient＇s CT image data. The model applies the energy decline process of the conjugate gradient method to the deformation simulation of the guide wire. Experimental results show that the polynomial relationship between elastic energy and nodal displacements tremendously simplifies the evaluation of the conjugate gradient method and significantly improves the model＇s efficiency. Compared with models depending on an explicit scheme for evaluation, the new model is not only non-conditionally stable but also more efficient. The model can be applied to the real-time simulation of guide wire in a vascular structure.展开更多
Modeling technology has been introduced into software testing field.However,how to carry through the testing modeling effectively is still a difficulty.Based on combination of simulation modeling technology and embedd...Modeling technology has been introduced into software testing field.However,how to carry through the testing modeling effectively is still a difficulty.Based on combination of simulation modeling technology and embedded real-time software testing method,the process of simulation testing modeling is studied first.And then,the supporting environment of simulation testing modeling is put forward.Furthermore,an approach of embedded real-time software simulation testing modeling including modeling of cross-linked equipments of system under testing(SUT),test case,testing scheduling,and testing system service is brought forward.Finally,the formalized description and execution system of testing models are given,with which we can realize real-time,closed loop,mad automated system testing for embedded real-time software.展开更多
Real-time hybrid simulation is an efficient and cost-effective dynamic testing technique for performance evaluation of structural systems subjected to earthquake loading with rate-dependent behavior. A loading assembl...Real-time hybrid simulation is an efficient and cost-effective dynamic testing technique for performance evaluation of structural systems subjected to earthquake loading with rate-dependent behavior. A loading assembly with multiple actuators is required to impose realistic boundary conditions on physical specimens. However, such a testing system is expected to exhibit significant dynamic coupling of the actuators and suffer from time lags that are associated with the dynamics of the servo-hydraulic system, as well as control-structure interaction （CSI）. One approach to reducing experimental errors considers a multi-input, multi-output （MIMO） controller design, yielding accurate reference tracking and noise rejection. In this paper, a framework for multi-axial real-time hybrid simulation （maRTHS） testing is presented. The methodology employs a real-time feedback-feedforward controller for multiple actuators commanded in Cartesian coordinates. Kinematic transformations between actuator space and Cartesian space are derived for all six-degrees-of- freedom of the moving platform. Then, a frequency domain identification technique is used to develop an accurate MIMO transfer function of the system. Further, a Cartesian-domain model-based feedforward-feedback controller is implemented for time lag compensation and to increase the robustness of the reference tracking for given model uncertainty. The framework is implemented using the 1/5th-scale Load and Boundary Condition Box （LBCB） located at the University of Illinois at Urbana- Champaign. To demonstrate the efficacy of the proposed methodology, a single-story frame subjected to earthquake loading is tested. One of the columns in the fraane is represented physically in the laboratory as a cantilevered steel column. For real- time execution, the numerical substructure, kinematic transformations, and controllers are implemented on a digital signal processor. Results show excellent performance of the maRTHS framework when six-degrees-of-freedom are controUed at the interface between substructures.展开更多
Hybrid simulation can be a cost effective approach for dynamic testing of structural components at full scale while capturing the system level response through interactions with a numerical model.The dynamic response ...Hybrid simulation can be a cost effective approach for dynamic testing of structural components at full scale while capturing the system level response through interactions with a numerical model.The dynamic response of a seismically isolated structure depends on the combined characteristics of the ground motion,bearings,and superstructure.Therefore,dynamic full-scale system level tests of isolated structures under realistic dynamic loading conditions are desirable towards a holistic validation of this earthquake protection strategy.Moreover,bearing properties and their ultimate behavior have been shown to be highly dependent on rate-of-loading and scale size effects,especially under extreme loading conditions.Few laboratory facilities can test full-scale seismic isolation bearings under prescribed displacement and/or loading protocols.The adaptation of a full-scale bearing test machine for the implementation of real-time hybrid simulation is presented here with a focus on the challenges encountered in attaining reliable simulation results for large scale dynamic tests.These advanced real-time hybrid simulations of large and complex hybrid models with several thousands of degrees of freedom are some of the first to use high performance parallel computing to rapidly execute the numerical analyses.Challenges in the experimental setup included measured forces contaminated by delay and other systematic control errors in applying desired displacements.Friction and inertial forces generated by the large-scale loading apparatus can affect the accuracy of measured force feedbacks.Reliable results from real-time hybrid simulation requires implementation of compensation algorithms and correction of these various sources of errors.Overall,this research program confirms that real-time hybrid simulation is a viable testing method to experimentally assess the behavior of full-scale isolators while capturing interactions with the numerical models of the superstructure to evaluate system level and in-structure response.展开更多
In this paper, a mathematical model of real-time simulation is given, and the problem of convergence on real-time Runge-Kutta algorithms is analysed. At last a theorem on the relation between the order of compensation...In this paper, a mathematical model of real-time simulation is given, and the problem of convergence on real-time Runge-Kutta algorithms is analysed. At last a theorem on the relation between the order of compensation and the convergent order of real-time algorithm is proved.展开更多
In wheel–rail adhesion studies,most of the test rigs used are simplified designs such as a single wheel or wheelset,but the results may not be accurate.Alternatively,representing the complex system by using a full ve...In wheel–rail adhesion studies,most of the test rigs used are simplified designs such as a single wheel or wheelset,but the results may not be accurate.Alternatively,representing the complex system by using a full vehicle model provides accurate results but may incur complexity in design.To trade off accuracy over complexity,a bogie model can be the optimum selection.Furthermore,only a real-time model can replicate its physical counterpart in the time domain.Developing such a model requires broad expertise and appropriate software and hardware.A few published works are available which deal with real-time modeling.However,the influence of the control system has not been included in those works.To address these issues,a real-time scaled bogie test rig including the control system is essential.Therefore,a 1:4 scaled bogie roller rig is developed to study the adhesion between wheel and roller contact.To compare the performances obtained from the scaled bogie test rig and to expand the test applications,a numerical simulation model of that scaled bogie test rig is developed using Gensys multibody software.This model is the complete model of the test rig which delivers more precise results.To exactly represent the physical counterpart system in the time domain,a real-time scaled bogie test rig(RT-SBTR)is developed after four consecutive stages.Then,to simulate the RT-SBTR to solve the internal state equations and functions representing the physical counterpart system in rigs used are simplified designs such as a single wheel or wheelset,but the results may not be accurate.Alternatively,representing the complex system by using a full vehicle model provides accurate results but may incur complexity in design.To trade off accuracy over complexity,a bogie model can be the optimum selection.Furthermore,only a real-time model can replicate its physical counterpart in the time domain.Developing such a model requires broad expertise and appropriate software and hardware.A few published works are available which deal with real-time modeling.However,the influence of the control system has not been included in those works.To address these issues,a real-time scaled bogie test rig including the control system is essential.Therefore,a 1:4 scaled bogie roller rig is developed to study the adhesion between wheel and roller contact.To compare the performances obtained from the scaled bogie test rig and to expand the test applications,a numerical simulation model of that scaled bogie test rig is developed using Gensys multibody software.This model is the complete model of the test rig which delivers more precise results.To exactly represent the physical counterpart system in the time domain,a real-time scaled bogie test rig(RT-SBTR)is developed after four consecutive stages.Then,to simulate the RT-SBTR to solve the internal state equations and functions representing the physical counterpart system in equal or less than actual time,the real-time simulation environment is prepared in two stages.To such end,the computational time improved from 4 times slower than real time to 2 times faster than real time.Finally,the real-time scaled bogie model is also incorporated with the braking control system which slightly reduces the computational performances without affecting real-time capability.展开更多
In this paper, the stability analysis for parallel real-time digital simulation models is discussed. The coupling coefficient perturbation method and the simulation stepsize perturbation method are established. For tw...In this paper, the stability analysis for parallel real-time digital simulation models is discussed. The coupling coefficient perturbation method and the simulation stepsize perturbation method are established. For two classes of systems of test equations, we construct the parallel simulation models and prove that they have the stability behaviour which is similar to the original continuous systems.展开更多
The effect of real-time high temperature and thermal treatment on the mechanical characteristics and crack evolution of granite with different grain sizes(i.e.,0.5 mm,0.7 mm and 1.0 mm)is investigated by numerical sim...The effect of real-time high temperature and thermal treatment on the mechanical characteristics and crack evolution of granite with different grain sizes(i.e.,0.5 mm,0.7 mm and 1.0 mm)is investigated by numerical simulation employing a grain-based model,and the impact of initial cracks on thermal-induced strengthening is also examined by integrating random cracks within the model before tests.The results revealed that thermal stress,induced by the mismatch in thermal expansion coefficient between various minerals,is the primary distinction between rock specimens in real-time high temperature and thermal treatment.With increasing temperature,the thermal stress gradually accumulates in quartz minerals under real-time high temperature but releases after thermal treatment.The high local contact force significantly affects the peak stress and crack evolution.Uniaxial compression simulation results demonstrate that progressive accumulation of thermal stress induces degradation in macroscopic peak strength and increase of microcrack density.The grain size controls the ratio of intergranular contacts to intragranular contacts,and leads to an increase in strong contact number in the intragrain and a decrease in strong contact number in the intergrain.The strengthening of uniaxial compression strength in the experiment can be well simulated by controlling the number of pre-existing initial cracks in the numerical model.Our conclusions are beneficial to a better understanding of the underlying mechanisms of thermal damage and thermal strengthening of granite for deep geological engineering.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
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
The nozzle is a critical component responsible for generating most of the net thrust in a scramjet engine.The quality of its design directly affects the performance of the entire propulsion system.However,most turbule...The nozzle is a critical component responsible for generating most of the net thrust in a scramjet engine.The quality of its design directly affects the performance of the entire propulsion system.However,most turbulence models struggle to make accurate predictions for subsonic and supersonic flows in nozzles.In this study,we explored a novel model,the algebraic stress model k-kL-ARSM+J,to enhance the accuracy of turbulence numerical simulations.This new model was used to conduct numerical simulations of the design and off-design performance of a 3D supersonic asymmetric truncated nozzle designed in our laboratory,with the aim of providing a realistic pattern of changes.The research indicates that,compared to linear eddy viscosity turbulence models such as k-kL and shear stress transport(SST),the k-kL-ARSM+J algebraic stress model shows better accuracy in predicting the performance of supersonic nozzles.Its predictions were identical to the experimental values,enabling precise calculations of the nozzle.The performance trends of the nozzle are as follows:as the inlet Mach number increases,both thrust and pitching moment increase,but the rate of increase slows down.Lift peaks near the design Mach number and then rapidly decreases.With increasing inlet pressure,the nozzle thrust,lift,and pitching moment all show linear growth.As the flight altitude rises,the internal flow field within the nozzle remains relatively consistent due to the same supersonic nozzle inlet flow conditions.However,external to the nozzle,the change in external flow pressure results in the nozzle exit transitioning from over-expanded to under-expanded,leading to a shear layer behind the nozzle that initially converges towards the nozzle center and then diverges.展开更多
This paper investigates the impact of the model top and damping layer on the numerical simulation of tropical cyclones(TCs)and reveals the significant role of stratospheric gravity waves(SGWs).TCs can generate SGWs,wh...This paper investigates the impact of the model top and damping layer on the numerical simulation of tropical cyclones(TCs)and reveals the significant role of stratospheric gravity waves(SGWs).TCs can generate SGWs,which propagate upward and outward into the stratosphere.These SGWs can reach the damping layer,which is a consequence of the numerical scheme employed,where they can affect the tangential circulation through the dragging and forcing processes.In models with a higher top boundary,this tangential circulation develops far from the TC and has minimal direct impact on TC intensity.By comparison,in models with a lower top(e.g.,20 km),the damping layer is located just above the top of the TC.The SGW dragging in the damping layer and the consequent tangential force can thus induce ascent outside the eyewall,promote latent heat release,tilt the eyewall,and enlarge the inner-core radius.This process will reduce inner-core vorticity advection within the boundary layer,and eventually inhibits the intensification of the TC.This suggests that when the thickness of the damping layer is 5 km,the TC numerical model top height should be at least higher than 20 km to generate more accurate simulations.展开更多
The multi-scale modeling combined with the cohesive zone model(CZM)and the molecular dynamics(MD)method were preformed to simulate the crack propagation in NiTi shape memory alloys(SMAs).The metallographic microscope ...The multi-scale modeling combined with the cohesive zone model(CZM)and the molecular dynamics(MD)method were preformed to simulate the crack propagation in NiTi shape memory alloys(SMAs).The metallographic microscope and image processing technology were employed to achieve a quantitative grain size distribution of NiTi alloys so as to provide experimental data for molecular dynamics modeling at the atomic scale.Considering the size effect of molecular dynamics model on material properties,a reasonable modeling size was provided by taking into account three characteristic dimensions from the perspective of macro,meso,and micro scales according to the Buckinghamπtheorem.Then,the corresponding MD simulation on deformation and fracture behavior was investigated to derive a parameterized traction-separation(T-S)law,and then it was embedded into cohesive elements of finite element software.Thus,the crack propagation behavior in NiTi alloys was reproduced by the finite element method(FEM).The experimental results show that the predicted initiation fracture toughness is in good agreement with experimental data.In addition,it is found that the dynamics initiation fracture toughness increases with decreasing grain size and increasing loading velocity.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
Purpose:The major limitation of tumor microwave ablation(MWA)operation is the lack of predictability of the ablation zone before surgery.Operators rely on their individual experience to select a treatment plan,which i...Purpose:The major limitation of tumor microwave ablation(MWA)operation is the lack of predictability of the ablation zone before surgery.Operators rely on their individual experience to select a treatment plan,which is prone to either inadequate or excessive ablation.This paper aims to establish an ablation prediction model that guides MWA tumor surgical planning.Methods:An MWA process was first simulated by incorporating electromagnetic radiation equations,thermal equations,and optimized biological tissue parameters(dynamic dielectric and thermophysical parameters).The temperature distributions(the short/long diameters,and the total volume of the ablation zone)were then generated and verified by 60 cases ex vivo porcine liver experiments.Subsequently,a series of data were obtained from the simulated temperature distributions and to further fit the novel ablation coagulated area prediction model(ACAPM),thus rendering the ablation-dose table for the guiding surgical plan.The MWA clinical patient data and clinical devices suggested data were used to validate the accuracy and practicability of the established predicted model.Results:The 60 cases ex vivo porcine liver experiments demonstrated the accuracy of the simulated temperature distributions.Compared to traditional simulation methods,our approach reduces the long-diameter error of the ablation zone from 1.1 cm to 0.29 cm,achieving a 74%reduction in error.Further,the clinical data including the patients'operation results and devices provided values were consistent well with our predicated data,indicating the great potential of ACAPM to assist preoperative planning.展开更多
Shale gas serves as a significant strategic successor resource for future oil and gas reserves and production in China.Thus,a profound understanding of the adsorption mechanism of shale gas in shale reservoirs is cruc...Shale gas serves as a significant strategic successor resource for future oil and gas reserves and production in China.Thus,a profound understanding of the adsorption mechanism of shale gas in shale reservoirs is crucial to accurately predict and evaluate shale gas reserves.In this study,we utilized two simulation methods,molecular dynamics simulation and Giant Canonical Monte Carlo simulation to examine the adsorption characteristics of kerogen under varying temperature and pressure conditions.We compared the results under identical temperature and pressure conditions for different mineral-kerogen composite models.Moreover,we examined the effects of temperature,pressure,and mineral species on the kerogen adsorption mechanism.The results indicate that shale formations with high organic matter content and a substantial proportion of non-clay inorganic minerals,as well as those subjected to higher temperature and pressure conditions than the shallow layer,possess a greater capacity to accommodate shale gas.This study examined the adsorption mechanism of methane in shale gas using different mineral-kerogen composite models.The findings of this study provide more accurate guidance and support for efficient development of shale gas.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
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A model suitable for describing the mechanical response of thin elastic objects is proposed to simulate the deformation of guide wires in minimally invasive interventions. The main objective of this simulation is to provide doctors an opportunity to rehearse the surgery and select an optimal operation plan before the real surgery. In this model the guide wire is discretized with the multi-body representation and its elastic energy derivate from elastic theory is a polynomial function of the nodal displacements. The vascular structure is represented by a tetrahedron mesh extended from the triangular mesh of the artery, which can be extracted from the patient＇s CT image data. The model applies the energy decline process of the conjugate gradient method to the deformation simulation of the guide wire. Experimental results show that the polynomial relationship between elastic energy and nodal displacements tremendously simplifies the evaluation of the conjugate gradient method and significantly improves the model＇s efficiency. Compared with models depending on an explicit scheme for evaluation, the new model is not only non-conditionally stable but also more efficient. The model can be applied to the real-time simulation of guide wire in a vascular structure.
文摘Modeling technology has been introduced into software testing field.However,how to carry through the testing modeling effectively is still a difficulty.Based on combination of simulation modeling technology and embedded real-time software testing method,the process of simulation testing modeling is studied first.And then,the supporting environment of simulation testing modeling is put forward.Furthermore,an approach of embedded real-time software simulation testing modeling including modeling of cross-linked equipments of system under testing(SUT),test case,testing scheduling,and testing system service is brought forward.Finally,the formalized description and execution system of testing models are given,with which we can realize real-time,closed loop,mad automated system testing for embedded real-time software.
基金CONICYT-Chile through Becas Chile Scholarship under Grant No.72140204Universidad Tecnica Federico Santa Maria(Chile)through Faculty Development Scholarship under Grant No.208-13
文摘Real-time hybrid simulation is an efficient and cost-effective dynamic testing technique for performance evaluation of structural systems subjected to earthquake loading with rate-dependent behavior. A loading assembly with multiple actuators is required to impose realistic boundary conditions on physical specimens. However, such a testing system is expected to exhibit significant dynamic coupling of the actuators and suffer from time lags that are associated with the dynamics of the servo-hydraulic system, as well as control-structure interaction （CSI）. One approach to reducing experimental errors considers a multi-input, multi-output （MIMO） controller design, yielding accurate reference tracking and noise rejection. In this paper, a framework for multi-axial real-time hybrid simulation （maRTHS） testing is presented. The methodology employs a real-time feedback-feedforward controller for multiple actuators commanded in Cartesian coordinates. Kinematic transformations between actuator space and Cartesian space are derived for all six-degrees-of- freedom of the moving platform. Then, a frequency domain identification technique is used to develop an accurate MIMO transfer function of the system. Further, a Cartesian-domain model-based feedforward-feedback controller is implemented for time lag compensation and to increase the robustness of the reference tracking for given model uncertainty. The framework is implemented using the 1/5th-scale Load and Boundary Condition Box （LBCB） located at the University of Illinois at Urbana- Champaign. To demonstrate the efficacy of the proposed methodology, a single-story frame subjected to earthquake loading is tested. One of the columns in the fraane is represented physically in the laboratory as a cantilevered steel column. For real- time execution, the numerical substructure, kinematic transformations, and controllers are implemented on a digital signal processor. Results show excellent performance of the maRTHS framework when six-degrees-of-freedom are controUed at the interface between substructures.
文摘Hybrid simulation can be a cost effective approach for dynamic testing of structural components at full scale while capturing the system level response through interactions with a numerical model.The dynamic response of a seismically isolated structure depends on the combined characteristics of the ground motion,bearings,and superstructure.Therefore,dynamic full-scale system level tests of isolated structures under realistic dynamic loading conditions are desirable towards a holistic validation of this earthquake protection strategy.Moreover,bearing properties and their ultimate behavior have been shown to be highly dependent on rate-of-loading and scale size effects,especially under extreme loading conditions.Few laboratory facilities can test full-scale seismic isolation bearings under prescribed displacement and/or loading protocols.The adaptation of a full-scale bearing test machine for the implementation of real-time hybrid simulation is presented here with a focus on the challenges encountered in attaining reliable simulation results for large scale dynamic tests.These advanced real-time hybrid simulations of large and complex hybrid models with several thousands of degrees of freedom are some of the first to use high performance parallel computing to rapidly execute the numerical analyses.Challenges in the experimental setup included measured forces contaminated by delay and other systematic control errors in applying desired displacements.Friction and inertial forces generated by the large-scale loading apparatus can affect the accuracy of measured force feedbacks.Reliable results from real-time hybrid simulation requires implementation of compensation algorithms and correction of these various sources of errors.Overall,this research program confirms that real-time hybrid simulation is a viable testing method to experimentally assess the behavior of full-scale isolators while capturing interactions with the numerical models of the superstructure to evaluate system level and in-structure response.
文摘In this paper, a mathematical model of real-time simulation is given, and the problem of convergence on real-time Runge-Kutta algorithms is analysed. At last a theorem on the relation between the order of compensation and the convergent order of real-time algorithm is proved.
基金The authors greatly appreciate the financial support from the Rail Manufacturing Cooperative Research Centre(funded jointly by participating rail organizations and the Australian Federal Government’s Business Cooperative Research Centres Program)through Project R1.7.1-“Estimation of adhesion conditions between wheels and rails for the development of advanced braking control systems.”Tim McSweeney,Adjunct Research Fellow,Centre for Railway Engineering is thankfully acknowledged for his assistance with proofreading.
文摘In wheel–rail adhesion studies,most of the test rigs used are simplified designs such as a single wheel or wheelset,but the results may not be accurate.Alternatively,representing the complex system by using a full vehicle model provides accurate results but may incur complexity in design.To trade off accuracy over complexity,a bogie model can be the optimum selection.Furthermore,only a real-time model can replicate its physical counterpart in the time domain.Developing such a model requires broad expertise and appropriate software and hardware.A few published works are available which deal with real-time modeling.However,the influence of the control system has not been included in those works.To address these issues,a real-time scaled bogie test rig including the control system is essential.Therefore,a 1:4 scaled bogie roller rig is developed to study the adhesion between wheel and roller contact.To compare the performances obtained from the scaled bogie test rig and to expand the test applications,a numerical simulation model of that scaled bogie test rig is developed using Gensys multibody software.This model is the complete model of the test rig which delivers more precise results.To exactly represent the physical counterpart system in the time domain,a real-time scaled bogie test rig(RT-SBTR)is developed after four consecutive stages.Then,to simulate the RT-SBTR to solve the internal state equations and functions representing the physical counterpart system in rigs used are simplified designs such as a single wheel or wheelset,but the results may not be accurate.Alternatively,representing the complex system by using a full vehicle model provides accurate results but may incur complexity in design.To trade off accuracy over complexity,a bogie model can be the optimum selection.Furthermore,only a real-time model can replicate its physical counterpart in the time domain.Developing such a model requires broad expertise and appropriate software and hardware.A few published works are available which deal with real-time modeling.However,the influence of the control system has not been included in those works.To address these issues,a real-time scaled bogie test rig including the control system is essential.Therefore,a 1:4 scaled bogie roller rig is developed to study the adhesion between wheel and roller contact.To compare the performances obtained from the scaled bogie test rig and to expand the test applications,a numerical simulation model of that scaled bogie test rig is developed using Gensys multibody software.This model is the complete model of the test rig which delivers more precise results.To exactly represent the physical counterpart system in the time domain,a real-time scaled bogie test rig(RT-SBTR)is developed after four consecutive stages.Then,to simulate the RT-SBTR to solve the internal state equations and functions representing the physical counterpart system in equal or less than actual time,the real-time simulation environment is prepared in two stages.To such end,the computational time improved from 4 times slower than real time to 2 times faster than real time.Finally,the real-time scaled bogie model is also incorporated with the braking control system which slightly reduces the computational performances without affecting real-time capability.
基金This work is supported partly by the National Natural Science Foundation of China
文摘In this paper, the stability analysis for parallel real-time digital simulation models is discussed. The coupling coefficient perturbation method and the simulation stepsize perturbation method are established. For two classes of systems of test equations, we construct the parallel simulation models and prove that they have the stability behaviour which is similar to the original continuous systems.
基金Project(51879135)supported by the Taishan Scholars Program,ChinaProject(52309130)supported by the National Natural Science Foundation of China+1 种基金Project(SKLGME023003)supported by the Open Research Fund of State Key Laboratory of Geomechanics and Geotechnical Engineering Safety,ChinaProject(2022AH051754)supported by the Natural Science Research Project of Anhui Universities,China。
文摘The effect of real-time high temperature and thermal treatment on the mechanical characteristics and crack evolution of granite with different grain sizes(i.e.,0.5 mm,0.7 mm and 1.0 mm)is investigated by numerical simulation employing a grain-based model,and the impact of initial cracks on thermal-induced strengthening is also examined by integrating random cracks within the model before tests.The results revealed that thermal stress,induced by the mismatch in thermal expansion coefficient between various minerals,is the primary distinction between rock specimens in real-time high temperature and thermal treatment.With increasing temperature,the thermal stress gradually accumulates in quartz minerals under real-time high temperature but releases after thermal treatment.The high local contact force significantly affects the peak stress and crack evolution.Uniaxial compression simulation results demonstrate that progressive accumulation of thermal stress induces degradation in macroscopic peak strength and increase of microcrack density.The grain size controls the ratio of intergranular contacts to intragranular contacts,and leads to an increase in strong contact number in the intragrain and a decrease in strong contact number in the intergrain.The strengthening of uniaxial compression strength in the experiment can be well simulated by controlling the number of pre-existing initial cracks in the numerical model.Our conclusions are beneficial to a better understanding of the underlying mechanisms of thermal damage and thermal strengthening of granite for deep geological engineering.
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 the Zhejiang Provincial Key Research and Development Program of China(No.2020C01020).
文摘The nozzle is a critical component responsible for generating most of the net thrust in a scramjet engine.The quality of its design directly affects the performance of the entire propulsion system.However,most turbulence models struggle to make accurate predictions for subsonic and supersonic flows in nozzles.In this study,we explored a novel model,the algebraic stress model k-kL-ARSM+J,to enhance the accuracy of turbulence numerical simulations.This new model was used to conduct numerical simulations of the design and off-design performance of a 3D supersonic asymmetric truncated nozzle designed in our laboratory,with the aim of providing a realistic pattern of changes.The research indicates that,compared to linear eddy viscosity turbulence models such as k-kL and shear stress transport(SST),the k-kL-ARSM+J algebraic stress model shows better accuracy in predicting the performance of supersonic nozzles.Its predictions were identical to the experimental values,enabling precise calculations of the nozzle.The performance trends of the nozzle are as follows:as the inlet Mach number increases,both thrust and pitching moment increase,but the rate of increase slows down.Lift peaks near the design Mach number and then rapidly decreases.With increasing inlet pressure,the nozzle thrust,lift,and pitching moment all show linear growth.As the flight altitude rises,the internal flow field within the nozzle remains relatively consistent due to the same supersonic nozzle inlet flow conditions.However,external to the nozzle,the change in external flow pressure results in the nozzle exit transitioning from over-expanded to under-expanded,leading to a shear layer behind the nozzle that initially converges towards the nozzle center and then diverges.
基金supported by the National Natural Science Foundation of China(Grant Nos.42475016,42192555 and 42305085)the China Postdoctoral Science Foundation(Grant No.2023M741615)the 2023 Graduate Research Innovation Project of Hunan Province(Grant No.CX20230011)。
文摘This paper investigates the impact of the model top and damping layer on the numerical simulation of tropical cyclones(TCs)and reveals the significant role of stratospheric gravity waves(SGWs).TCs can generate SGWs,which propagate upward and outward into the stratosphere.These SGWs can reach the damping layer,which is a consequence of the numerical scheme employed,where they can affect the tangential circulation through the dragging and forcing processes.In models with a higher top boundary,this tangential circulation develops far from the TC and has minimal direct impact on TC intensity.By comparison,in models with a lower top(e.g.,20 km),the damping layer is located just above the top of the TC.The SGW dragging in the damping layer and the consequent tangential force can thus induce ascent outside the eyewall,promote latent heat release,tilt the eyewall,and enlarge the inner-core radius.This process will reduce inner-core vorticity advection within the boundary layer,and eventually inhibits the intensification of the TC.This suggests that when the thickness of the damping layer is 5 km,the TC numerical model top height should be at least higher than 20 km to generate more accurate simulations.
基金Funded by the National Natural Science Foundation of China Academy of Engineering Physics and Jointly Setup"NSAF"Joint Fund(No.U1430119)。
文摘The multi-scale modeling combined with the cohesive zone model(CZM)and the molecular dynamics(MD)method were preformed to simulate the crack propagation in NiTi shape memory alloys(SMAs).The metallographic microscope and image processing technology were employed to achieve a quantitative grain size distribution of NiTi alloys so as to provide experimental data for molecular dynamics modeling at the atomic scale.Considering the size effect of molecular dynamics model on material properties,a reasonable modeling size was provided by taking into account three characteristic dimensions from the perspective of macro,meso,and micro scales according to the Buckinghamπtheorem.Then,the corresponding MD simulation on deformation and fracture behavior was investigated to derive a parameterized traction-separation(T-S)law,and then it was embedded into cohesive elements of finite element software.Thus,the crack propagation behavior in NiTi alloys was reproduced by the finite element method(FEM).The experimental results show that the predicted initiation fracture toughness is in good agreement with experimental data.In addition,it is found that the dynamics initiation fracture toughness increases with decreasing grain size and increasing loading velocity.
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supported by the National Major Scientific Instruments and Equipment Development Project Funded by the National Natural Science Foundation of China(81827803)the Jiangsu Province Key Research and Development Program(Social Development)Project(BE2020705).
文摘Purpose:The major limitation of tumor microwave ablation(MWA)operation is the lack of predictability of the ablation zone before surgery.Operators rely on their individual experience to select a treatment plan,which is prone to either inadequate or excessive ablation.This paper aims to establish an ablation prediction model that guides MWA tumor surgical planning.Methods:An MWA process was first simulated by incorporating electromagnetic radiation equations,thermal equations,and optimized biological tissue parameters(dynamic dielectric and thermophysical parameters).The temperature distributions(the short/long diameters,and the total volume of the ablation zone)were then generated and verified by 60 cases ex vivo porcine liver experiments.Subsequently,a series of data were obtained from the simulated temperature distributions and to further fit the novel ablation coagulated area prediction model(ACAPM),thus rendering the ablation-dose table for the guiding surgical plan.The MWA clinical patient data and clinical devices suggested data were used to validate the accuracy and practicability of the established predicted model.Results:The 60 cases ex vivo porcine liver experiments demonstrated the accuracy of the simulated temperature distributions.Compared to traditional simulation methods,our approach reduces the long-diameter error of the ablation zone from 1.1 cm to 0.29 cm,achieving a 74%reduction in error.Further,the clinical data including the patients'operation results and devices provided values were consistent well with our predicated data,indicating the great potential of ACAPM to assist preoperative planning.
基金supported by the National Natural Science Foundation of China(Grant No.42102145)the Science Foundation of China University of Petroleum,Beijing(Grant No.2462022YXZZ007)。
文摘Shale gas serves as a significant strategic successor resource for future oil and gas reserves and production in China.Thus,a profound understanding of the adsorption mechanism of shale gas in shale reservoirs is crucial to accurately predict and evaluate shale gas reserves.In this study,we utilized two simulation methods,molecular dynamics simulation and Giant Canonical Monte Carlo simulation to examine the adsorption characteristics of kerogen under varying temperature and pressure conditions.We compared the results under identical temperature and pressure conditions for different mineral-kerogen composite models.Moreover,we examined the effects of temperature,pressure,and mineral species on the kerogen adsorption mechanism.The results indicate that shale formations with high organic matter content and a substantial proportion of non-clay inorganic minerals,as well as those subjected to higher temperature and pressure conditions than the shallow layer,possess a greater capacity to accommodate shale gas.This study examined the adsorption mechanism of methane in shale gas using different mineral-kerogen composite models.The findings of this study provide more accurate guidance and support for efficient development of shale gas.
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.
