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
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
With increasing the number of wind power generators,the consumption time of electromagnetic simulation of the wind farm explodes.To reduce the simulation time while meeting the accuracy requirement,a genetic clusterin...With increasing the number of wind power generators,the consumption time of electromagnetic simulation of the wind farm explodes.To reduce the simulation time while meeting the accuracy requirement,a genetic clustering-based equivalent model is proposed for the wind farm with numerous doubly fed induction generators.In the proposed model,active power together with the reactive power and the wind speed are selected to form the set of clustering indicators.A normalization technique is utilized to cope with the multiple orders of magnitude in these factors.An exponential fitness value is formulated as a function of the sorting number of the primary fitness value,and the fitness-based selection probability is constructed to overcome the property of premature and slow convergence of the genetic clustering algorithm.The sum of squares due to error is used to determine the optimal clustering number.In addition,a decoupled parameter equivalence method is adopted to obtain the equivalent parameters of the collection network.Simulation results and comparisons with various methods under different voltage scenarios show the feasibility and effectiveness of the proposed model.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
This paper develops a detailed equivalent model for modular multilevel converters with partially-integrated battery energy storage.The proposed model gains computational efficiency in two ways.Firstly,it markedly redu...This paper develops a detailed equivalent model for modular multilevel converters with partially-integrated battery energy storage.The proposed model gains computational efficiency in two ways.Firstly,it markedly reduces the large number of nodes in the conventional switching model of the converter,thereby shrinking the size of its admittance matrix.Secondly,it avoids computationally expensive re-triangularization of the admittance matrix during the normal operation of the converter and restricts it only to the rare occasions of converter blocking.Mathematical derivation of the model is carried out using differential equations of the converter.The computational efficiency and accuracy of the proposed model are confirmed by comparison of the results from its implementation in the PSCAD/EMTDC simulator against conventional detailed switching models and measurements from a single-phase scaleddown laboratory setup.This paper also shows a case study wherein a converter with partially-integrated batteries is included in the CIGRE B4-5 benchmark system.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 high-speed winding spindle employs a flexible support system incorporating rubber O-rings.By precisely configuring the structural parameters and the number of the O-rings,the spindle can stably surpass its critica...The high-speed winding spindle employs a flexible support system incorporating rubber O-rings.By precisely configuring the structural parameters and the number of the O-rings,the spindle can stably surpass its critical speed points and maintain operational stability across the entire working speed range.However,the support stiffness and damping of rubber O-rings exhibit significant nonlinear frequency dependence.Conventional experimental methods for deriving equivalent stiffness and damping,based on the principle of the forced non-resonance method,require fabricating custom setups for each O-ring specification and conducting vibration tests at varying frequencies,resulting in low efficiency and high costs.This study proposes a hybrid simulation-experimental method for dynamic parameter identification.Firstly,the frequency-dependent dynamic parameters of a specific O-ring support system are experimentally obtained.Subsequently,a corresponding parametric finite element model is established to simulate and solve the equivalent elastic modulus and equivalent stiffness-damping coefficient of this O-ring support system.Ultimately,after iterative simulation,the simulated and experimental results achieve a 99.7%agreement.The parametric finite element model developed herein can directly simulate and inversely estimate frequency-dependent dynamic parameters for O-rings of different specifications but identical elastic modulus.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
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
The Erenhot-Huailai zone, as an important dust emission source area in northern China, affects the air quality of Beijing City, Tianjin City, and Hebei Province and human activities in this zone have a profound impact...The Erenhot-Huailai zone, as an important dust emission source area in northern China, affects the air quality of Beijing City, Tianjin City, and Hebei Province and human activities in this zone have a profound impact on surface dust emission. In order to explore the main source areas of surface dust emission and quantify the impacts of human activities on surface dust emission, we investigated the surface dust emission of different land types on the Erenhot-Huailai zone by model simulation, field observation, and comparative analysis. The results showed that the average annual inhalable atmospheric particles(PM_(10)) dust emission fluxes in arid grassland, Hunshandake Sandy Land, semi-arid grassland,semi-arid agro-pastoral area, dry sub-humid agro-pastoral area, and semi-humid agro-pastoral area were 4.41, 0.71, 3.64, 1.94, 0.24, and 0.14 t/hm^(2), respectively, and dust emission in these lands occurred mainly from April to May. Due to the influence of human activities on surface dust emission, dust emission fluxes from different land types were 1.66–4.41 times greater than those of their background areas, and dust emission fluxes from the main dust source areas were 1.66–3.89 times greater than those of their background areas. According to calculation, the amount of PM_(10) dust emission influenced by human disturbance accounted for up to 58.00% of the total dust emission in the study area. In addition, the comparative analysis of model simulation and field observation results showed that the simulated and observed dust emission fluxes were relatively close to each other, with differences ranging from 0.01 to 0.21 t/hm^(2) in different months, which indicated that the community land model version 4.5(CLM4.5) had a high accuracy. In conclusion, model simulation results have important reference significance for identifying dust source areas and quantifying the contribution of human activities to surface dust emission.展开更多
In the context of global climate change,the increasing frequency of extreme weather events presents significant challenges to urban water systems.This study focuses on the Beijing section of the Beijing-Hangzhou Grand...In the context of global climate change,the increasing frequency of extreme weather events presents significant challenges to urban water systems.This study focuses on the Beijing section of the Beijing-Hangzhou Grand Canal,introduces the SEE model,and develops an integrated“comprehensive water environment simulation model”to systematically examine the path for enhancing its climate resilience.Through the coupling of multiple models(MIKE 11,MIKE URBAN,MIKE 21)and scenario simulations,this study analyzes the response mechanisms of various governance strategies under extreme climate conditions.The research proposes four specific measures to enhance resilience:dual-scenario simulation of climate and governance,identification and reinforcement of weak points in resilience,parametric modeling of ecological restoration interventions,and the development of a“digital twin canal system”.The research findings indicate that the system integration of the SEE model substantially improves the adaptability,endurance,and recovery capacity of canals in response to climate shocks,including heavy rainfall and drought.This provides a scientific foundation and a practical path for achieving long-term resilience and sustainable development of urban water systems.展开更多
Oilfields worldwide are increasingly grappling with challenges such as early water breakthrough and high water production,yet direct,targeted solutions remain elusive.In recent years,chemical flooding techniques desig...Oilfields worldwide are increasingly grappling with challenges such as early water breakthrough and high water production,yet direct,targeted solutions remain elusive.In recent years,chemical flooding techniques designed for tertiary oil recovery have garnered significant attention,with microgel flooding emerging as a particularly prominent area of research.Despite its promise,the complex mechanisms underlying microgel flooding have been rarely investigated numerically.This study aims to address these gaps by characterizing the distribution of microgel concentration and viscosity within different pore structures.To enhance the accuracy of these characterizations,the viscosity of microgels is adjusted to account for the shear effects induced by flow rate and the swelling effects driven by salinity variations.The absolute permeability of the rock and the relative permeability of both oil and microgel are also analyzed to elucidate the mechanisms of microgel flooding.Additionally,a connectivity model is employed to achieve a quantitative representation of fluid flow capacity.The proposed model is validated through conceptual examples and applied to real oilfield blocks,demonstrating its accuracy and practical applicability.展开更多
We calculate the electrical and thermal conductivity of hydrogen for a wide range of densities and temperatures by using molecular dynamics simulations informed by density functional theory.On the basis of the corresp...We calculate the electrical and thermal conductivity of hydrogen for a wide range of densities and temperatures by using molecular dynamics simulations informed by density functional theory.On the basis of the corresponding extended ab initio data set,we construct interpolation formulas covering the range from low-density,high-temperature to high-density,low-temperature plasmas.Our conductivity model repro-duces the well-known limits of the Spitzer and Ziman theory.We compare with available experimental data andfind very good agreement.The new conductivity model can be applied,for example,in dynamo simulations for magneticfield generation in gas giant planets,brown dwarfs,and stellar envelopes.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
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.
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the National Key R&D Program of China(No.2019YFE0114700)the Key R&D Program in Hunan Province of China(No.2021GK2020)+1 种基金the Natural Science Foundation of Hunan Province of China(No.2021JJ30079)the Project of Philosophy and Social Science Research in Yiyang City(No.2022YS191)。
文摘With increasing the number of wind power generators,the consumption time of electromagnetic simulation of the wind farm explodes.To reduce the simulation time while meeting the accuracy requirement,a genetic clustering-based equivalent model is proposed for the wind farm with numerous doubly fed induction generators.In the proposed model,active power together with the reactive power and the wind speed are selected to form the set of clustering indicators.A normalization technique is utilized to cope with the multiple orders of magnitude in these factors.An exponential fitness value is formulated as a function of the sorting number of the primary fitness value,and the fitness-based selection probability is constructed to overcome the property of premature and slow convergence of the genetic clustering algorithm.The sum of squares due to error is used to determine the optimal clustering number.In addition,a decoupled parameter equivalence method is adopted to obtain the equivalent parameters of the collection network.Simulation results and comparisons with various methods under different voltage scenarios show the feasibility and effectiveness of the proposed model.
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 in part by the Natural Sciences and Engineering Research Council(NSERC)of Canada,MITACS Accelerate,Manitoba Hydro,and by the University of Manitoba。
文摘This paper develops a detailed equivalent model for modular multilevel converters with partially-integrated battery energy storage.The proposed model gains computational efficiency in two ways.Firstly,it markedly reduces the large number of nodes in the conventional switching model of the converter,thereby shrinking the size of its admittance matrix.Secondly,it avoids computationally expensive re-triangularization of the admittance matrix during the normal operation of the converter and restricts it only to the rare occasions of converter blocking.Mathematical derivation of the model is carried out using differential equations of the converter.The computational efficiency and accuracy of the proposed model are confirmed by comparison of the results from its implementation in the PSCAD/EMTDC simulator against conventional detailed switching models and measurements from a single-phase scaleddown laboratory setup.This paper also shows a case study wherein a converter with partially-integrated batteries is included in the CIGRE B4-5 benchmark system.
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National Key R&D Program of China(No.2017YFB1304000)Fundamental Research Funds for the Central Universities,China(No.2232023G-05-1)。
文摘The high-speed winding spindle employs a flexible support system incorporating rubber O-rings.By precisely configuring the structural parameters and the number of the O-rings,the spindle can stably surpass its critical speed points and maintain operational stability across the entire working speed range.However,the support stiffness and damping of rubber O-rings exhibit significant nonlinear frequency dependence.Conventional experimental methods for deriving equivalent stiffness and damping,based on the principle of the forced non-resonance method,require fabricating custom setups for each O-ring specification and conducting vibration tests at varying frequencies,resulting in low efficiency and high costs.This study proposes a hybrid simulation-experimental method for dynamic parameter identification.Firstly,the frequency-dependent dynamic parameters of a specific O-ring support system are experimentally obtained.Subsequently,a corresponding parametric finite element model is established to simulate and solve the equivalent elastic modulus and equivalent stiffness-damping coefficient of this O-ring support system.Ultimately,after iterative simulation,the simulated and experimental results achieve a 99.7%agreement.The parametric finite element model developed herein can directly simulate and inversely estimate frequency-dependent dynamic parameters for O-rings of different specifications but identical elastic modulus.
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.
基金supported by the National Basic Research Program of China (2016YFA0601901)Basic Scientific Research of Henan Academy of Sciences (240601083)Joint Fund of Henan Province Science and Technology Research and Development Program (225200810047)。
文摘The Erenhot-Huailai zone, as an important dust emission source area in northern China, affects the air quality of Beijing City, Tianjin City, and Hebei Province and human activities in this zone have a profound impact on surface dust emission. In order to explore the main source areas of surface dust emission and quantify the impacts of human activities on surface dust emission, we investigated the surface dust emission of different land types on the Erenhot-Huailai zone by model simulation, field observation, and comparative analysis. The results showed that the average annual inhalable atmospheric particles(PM_(10)) dust emission fluxes in arid grassland, Hunshandake Sandy Land, semi-arid grassland,semi-arid agro-pastoral area, dry sub-humid agro-pastoral area, and semi-humid agro-pastoral area were 4.41, 0.71, 3.64, 1.94, 0.24, and 0.14 t/hm^(2), respectively, and dust emission in these lands occurred mainly from April to May. Due to the influence of human activities on surface dust emission, dust emission fluxes from different land types were 1.66–4.41 times greater than those of their background areas, and dust emission fluxes from the main dust source areas were 1.66–3.89 times greater than those of their background areas. According to calculation, the amount of PM_(10) dust emission influenced by human disturbance accounted for up to 58.00% of the total dust emission in the study area. In addition, the comparative analysis of model simulation and field observation results showed that the simulated and observed dust emission fluxes were relatively close to each other, with differences ranging from 0.01 to 0.21 t/hm^(2) in different months, which indicated that the community land model version 4.5(CLM4.5) had a high accuracy. In conclusion, model simulation results have important reference significance for identifying dust source areas and quantifying the contribution of human activities to surface dust emission.
基金Sponsored by 2025 Postgraduate Teaching Reform Project of North China University of Technology。
文摘In the context of global climate change,the increasing frequency of extreme weather events presents significant challenges to urban water systems.This study focuses on the Beijing section of the Beijing-Hangzhou Grand Canal,introduces the SEE model,and develops an integrated“comprehensive water environment simulation model”to systematically examine the path for enhancing its climate resilience.Through the coupling of multiple models(MIKE 11,MIKE URBAN,MIKE 21)and scenario simulations,this study analyzes the response mechanisms of various governance strategies under extreme climate conditions.The research proposes four specific measures to enhance resilience:dual-scenario simulation of climate and governance,identification and reinforcement of weak points in resilience,parametric modeling of ecological restoration interventions,and the development of a“digital twin canal system”.The research findings indicate that the system integration of the SEE model substantially improves the adaptability,endurance,and recovery capacity of canals in response to climate shocks,including heavy rainfall and drought.This provides a scientific foundation and a practical path for achieving long-term resilience and sustainable development of urban water systems.
基金supported by the National Natural Science Foundation project“Micro-Scale Effect of Oil-Gas Flow and the Mechanism of Enhancing Shale Oil Recovery by Natural Gas Injection”(No.52074317)。
文摘Oilfields worldwide are increasingly grappling with challenges such as early water breakthrough and high water production,yet direct,targeted solutions remain elusive.In recent years,chemical flooding techniques designed for tertiary oil recovery have garnered significant attention,with microgel flooding emerging as a particularly prominent area of research.Despite its promise,the complex mechanisms underlying microgel flooding have been rarely investigated numerically.This study aims to address these gaps by characterizing the distribution of microgel concentration and viscosity within different pore structures.To enhance the accuracy of these characterizations,the viscosity of microgels is adjusted to account for the shear effects induced by flow rate and the swelling effects driven by salinity variations.The absolute permeability of the rock and the relative permeability of both oil and microgel are also analyzed to elucidate the mechanisms of microgel flooding.Additionally,a connectivity model is employed to achieve a quantitative representation of fluid flow capacity.The proposed model is validated through conceptual examples and applied to real oilfield blocks,demonstrating its accuracy and practical applicability.
基金supported by the Priority Program SPP 1992 of the German Science Foundation(DFG)The Diversity of Exoplanets under project number 362460292.
文摘We calculate the electrical and thermal conductivity of hydrogen for a wide range of densities and temperatures by using molecular dynamics simulations informed by density functional theory.On the basis of the corresponding extended ab initio data set,we construct interpolation formulas covering the range from low-density,high-temperature to high-density,low-temperature plasmas.Our conductivity model repro-duces the well-known limits of the Spitzer and Ziman theory.We compare with available experimental data andfind very good agreement.The new conductivity model can be applied,for example,in dynamo simulations for magneticfield generation in gas giant planets,brown dwarfs,and stellar envelopes.
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.
