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
Objectives This study aimed to compare the effectiveness of the semi-virtual simulation and traditional simulation teaching models based on the Standards of Best Practice(SOBP)according to the International Nursing As...Objectives This study aimed to compare the effectiveness of the semi-virtual simulation and traditional simulation teaching models based on the Standards of Best Practice(SOBP)according to the International Nursing Association for Clinical Simulation and Learning(INACSL)in the Adult Nursing course.Methods This study used a quasi-experimental design.A total of 94 third-year nursing students from a university in Beijing between November and December 2022 were recruited as participants.An innovative semi-virtual simulation teaching model was designed based on the SOBP established by the INACSL.In the Adult Nursing course,both the semi-virtual and traditional simulation teaching models were implemented.At the end of the simulation sessions,participants completed the Chinese version of the Simulation Effectiveness Tool-Modified(SET-M)to assess the effectiveness of the two teaching models.Results All nursing students completed the simulation sessions.There was no difference(t=−0.93,P=0.353)in the total scores between the semi-virtual simulation teaching model(50.87±5.30)and the traditional simulation teaching model(50.37±5.16).However,there was a statistically significant difference(t=−2.65,P=0.010)in the prebriefing section(semi-virtual simulation:5.60±0.71;traditional simulation:5.33±0.78).In contrast,no statistically significant differences were found for the scenario and debriefing sections(P>0.05).At the individual item level,statistical differences(P<0.05)between the two models were identified for items 1 and 9,but not for the remaining items(P>0.05).By analyzing the open-ended question,it was found that both simulation models were effective,and students’comments were similar.Conclusions The study demonstrated equivalent effectiveness between the semi-virtual and traditional simulation teaching models.Semi-virtual simulation teaching model could offer a more flexible and feasible approach to simulation teaching.展开更多
War rehearsals have become increasingly important in national security due to the growing complexity of international affairs.However,traditional rehearsal methods,such as military chess simulations,are inefficient an...War rehearsals have become increasingly important in national security due to the growing complexity of international affairs.However,traditional rehearsal methods,such as military chess simulations,are inefficient and inflexible,with particularly pronounced limitations in command and decision-making.The overwhelming volume of information and high decision complexity hinder the realization of autonomous and agile command and control.To address this challenge,an intelligent warfare simulation framework named Command-Agent is proposed,which deeply integrates large language models(LLMs)with digital twin battlefields.By constructing a highly realistic battlefield environment through real-time simulation and multi-source data fusion,the natural language interaction capabilities of LLMs are leveraged to lower the command threshold and to enable autonomous command through the Observe-Orient-Decide-Act(OODA)feedback loop.Within the Command-Agent framework,a multimodel collaborative architecture is further adopted to decouple the decision-generation and command-execution functions of LLMs.By combining specialized models such as Deep Seek-R1 and MCTool,the limitations of single-model capabilities are overcome.MCTool is a lightweight execution model fine-tuned for military Function Calling tasks.The framework also introduces a Vector Knowledge Base to mitigate hallucinations commonly exhibited by LLMs.Experimental results demonstrate that Command-Agent not only enables natural language-driven simulation and control but also deeply understands commander intent.Leveraging the multi-model collaborative architecture,during red-blue UAV confrontations involving 2 to 8 UAVs,the integrated score is improved by an average of 41.8%compared to the single-agent system(MCTool),accompanied by a 161.8%optimization in the battle loss ratio.Furthermore,when compared with multi-agent systems lacking the knowledge base,the inclusion of the Vector Knowledge Base further improves overall performance by 16.8%.In comparison with the general model(Qwen2.5-7B),the fine-tuned MCTool leads by 5%in execution efficiency.Therefore,the proposed Command-Agent introduces a novel perspective to the military command system and offers a feasible solution for intelligent battlefield decision-making.展开更多
In deep coal mining,surrounding rock is subjected to both high in-situ stress and intense mining disturbances,leading to significant time-dependent behavior.Accurately capturing this behavior is essential for predicti...In deep coal mining,surrounding rock is subjected to both high in-situ stress and intense mining disturbances,leading to significant time-dependent behavior.Accurately capturing this behavior is essential for predicting long-term roadway stability,necessitating the development of a reliable constitutive creep model and numerical simulation approach.In this study,creep experiments were conducted on pre-damaged rock with varying initial damage levels to investigate the time-dependent mechanical properties.Based on the experimental results,an accelerated-creep criterion was proposed,and an elastic-viscoplastic creep damage model(EVPCD)was established that simultaneously considers the effects of time-dependent damage and instantaneous damage caused by stress disturbances on rock creep behavior.Subsequently,the effectiveness of the proposed creep model was verified using experimental data,and the secondary development of the EVPCD model was completed based on the FLAC3D platform.Following this,a long-term stability analysis method of deep surrounding rock that accounts for excavation-and mining-induced disturbances was proposed.Using the main roadway of Xutuan Coal Mine as a case study,numerical simulations were carried out to investigate the time-dependent deformation and failure characteristics of the surrounding rock following excavation and mining disturbance.Combined with on-site monitoring of the surrounding rock damage areas,the results indicate that the EVPCD outperforms the CVISC and Nishihara models in predicting the time-dependent behavior of deep surrounding rock.展开更多
Clouds play an important role in global atmospheric energy and water vapor budgets, and the low cloud simulations suffer from large biases in many atmospheric general circulation models. In this study, cloud microphys...Clouds play an important role in global atmospheric energy and water vapor budgets, and the low cloud simulations suffer from large biases in many atmospheric general circulation models. In this study, cloud microphysical processes such as raindrop evaporation and cloud water accretion in a double-moment six-class cloud microphysics scheme were revised to enhance the simulation of low clouds using the Global-Regional Integrated Forecast System(GRIST)model. The validation of the revised scheme using a single-column version of the GRIST demonstrated a reasonable reduction in liquid water biases. The revised parameterization simulated medium-and low-level cloud fractions that were in better agreement with the observations than the original scheme. Long-term global simulations indicate the mitigation of the originally overestimated low-level cloud fraction and cloud-water mixing ratio in mid-to high-latitude regions,primarily owing to enhanced accretion processes and weakened raindrop evaporation. The reduced low clouds with the revised scheme showed better consistency with satellite observations, particularly at mid-and high-latitudes. Further improvements can be observed in the simulated cloud shortwave radiative forcing and vertical distribution of total cloud cover. Annual precipitation in mid-latitude regions has also improved, particularly over the oceans, with significantly increased large-scale and decreased convective precipitation.展开更多
This work investigates the effects of deformation mechanisms on the mechanical properties and anisotropy of rolled AZ31B magnesium alloy under uniaxial tension,combining experimental characterization with Visco-Plasti...This work investigates the effects of deformation mechanisms on the mechanical properties and anisotropy of rolled AZ31B magnesium alloy under uniaxial tension,combining experimental characterization with Visco-Plastic Self Consistent(VPSC)modeling.The research focuses particularly on anisotropic mechanical responses along transverse direction(TD)and rolling direction(RD).Experimental measurements and computational simulations consistently demonstrate that prismaticslip activation significantly reduces the strain hardening rate during the initial stage of tensile deformation.By suppressing the activation of specific deformation mechanisms along RD and TD,the tensile mechanical behavior of the magnesium alloy was further investigated.The results show that basalslip has the greatest impact during the initial deformation stage and basalslip activation substantially affects the deformation behavior of AZ31B alloy,causing marked decreases in both yield and tensile strength along RD.Under tensile loading along TD,prismaticslip not only exhibits a synergistic effect on yield strength,but also dominants work hardening during the initial plastic deformation.展开更多
It is well known that aluminum and copper exhibit structural phase transformations in quasi-static and dynamic measurements,including shock wave loading.However,the dependence of phase transformations in a wide range ...It is well known that aluminum and copper exhibit structural phase transformations in quasi-static and dynamic measurements,including shock wave loading.However,the dependence of phase transformations in a wide range of crystallographic directions of shock loading has not been revealed.In this work,we calculated the shock Hugoniot for aluminum and copper in different crystallographic directions([100],[110],[111],[112],[102],[114],[123],[134],[221]and[401])of shock compression using molecular dynamics(MD)simulations.The results showed a high pressure(>160 GPa for Cu and>40 GPa for Al)of the FCC-to-BCC transition.In copper,different characteristics of the phase transition are observed depending on the loading direction with the[100]compression direction being the weakest.The FCC-to-BCC transition for copper is in the range of 150–220 GPa,which is consistent with the existing experimental data.Due to the high transition pressure,the BCC phase transition in copper competes with melting.In aluminum,the FCC-to-BCC transition is observed for all studied directions at pressures between 40 and 50 GPa far beyond the melting.In all considered cases we observe the coexistence of HCP and BCC phases during the FCC-to-BCC transition,which is consistent with the experimental data and atomistic calculations;this HCP phase forms in the course of accompanying plastic deformation with dislocation activity in the parent FCC phase.The plasticity incipience is also anisotropic in bothmetals,which is due to the difference in the projections of stress on the slip plane for different orientations of the FCC crystal.MD modeling results demonstrate a strong dependence of the FCC-to-BCC transition on the crystallographic direction,in which the material is loaded in the copper crystals.However,MD simulations data can only be obtained for specific points in the stereographic direction space;therefore,for more comprehensive understanding of the phase transition process,a feed-forward neural network was trained using MD modeling data.The trained machine learning model allowed us to construct continuous stereographic maps of phase transitions as a function of stress in the shock-compressed state of metal.Due to appearance and growth of multiple centers of new phase,the FCC-to-BCC transition leads to formation of a polycrystalline structure from the parent single crystal.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
Bedding parallel stepped rock slopes exist widely in nature and are used in slope engineering.They are characterized by complex topography and geological structure and are vulnerable to shattering under strong earthqu...Bedding parallel stepped rock slopes exist widely in nature and are used in slope engineering.They are characterized by complex topography and geological structure and are vulnerable to shattering under strong earthquakes.However,no previous studies have assessed the mechanisms underlying seismic failure in rock slopes.In this study,large-scale shaking table tests and numerical simulations were conducted to delineate the seismic failure mechanism in terms of acceleration,displacement,and earth pressure responses combined with shattering failure phenomena.The results reveal that acceleration response mutations usually occur within weak interlayers owing to their inferior performance,and these mutations may transform into potential sliding surfaces,thereby intensifying the nonlinear seismic response characteristics.Cumulative permanent displacements at the internal corners of the berms can induce quasi-rigid displacements at the external corners,leading to greater permanent displacements at the internal corners.Therefore,the internal corners are identified as the most susceptible parts of the slope.In addition,the concept of baseline offset was utilized to explain the mechanism of earth pressure responses,and the result indicates that residual earth pressures at the internal corners play a dominant role in causing deformation or shattering damage.Four evolutionary deformation phases characterize the processes of seismic responses and shattering failure of the bedding parallel stepped rock slope,i.e.the formation of tensile cracks at the internal corners of the berm,expansion of tensile cracks and bedding surface dislocation,development of vertical tensile cracks at the rear edge,and rock mass slipping leading to slope instability.Overall,this study provides a scientific basis for the seismic design of engineering slopes and offers valuable insights for further studies on preventing seismic disasters in bedding parallel stepped rock slopes.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
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
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Objectives This study aimed to compare the effectiveness of the semi-virtual simulation and traditional simulation teaching models based on the Standards of Best Practice(SOBP)according to the International Nursing Association for Clinical Simulation and Learning(INACSL)in the Adult Nursing course.Methods This study used a quasi-experimental design.A total of 94 third-year nursing students from a university in Beijing between November and December 2022 were recruited as participants.An innovative semi-virtual simulation teaching model was designed based on the SOBP established by the INACSL.In the Adult Nursing course,both the semi-virtual and traditional simulation teaching models were implemented.At the end of the simulation sessions,participants completed the Chinese version of the Simulation Effectiveness Tool-Modified(SET-M)to assess the effectiveness of the two teaching models.Results All nursing students completed the simulation sessions.There was no difference(t=−0.93,P=0.353)in the total scores between the semi-virtual simulation teaching model(50.87±5.30)and the traditional simulation teaching model(50.37±5.16).However,there was a statistically significant difference(t=−2.65,P=0.010)in the prebriefing section(semi-virtual simulation:5.60±0.71;traditional simulation:5.33±0.78).In contrast,no statistically significant differences were found for the scenario and debriefing sections(P>0.05).At the individual item level,statistical differences(P<0.05)between the two models were identified for items 1 and 9,but not for the remaining items(P>0.05).By analyzing the open-ended question,it was found that both simulation models were effective,and students’comments were similar.Conclusions The study demonstrated equivalent effectiveness between the semi-virtual and traditional simulation teaching models.Semi-virtual simulation teaching model could offer a more flexible and feasible approach to simulation teaching.
文摘War rehearsals have become increasingly important in national security due to the growing complexity of international affairs.However,traditional rehearsal methods,such as military chess simulations,are inefficient and inflexible,with particularly pronounced limitations in command and decision-making.The overwhelming volume of information and high decision complexity hinder the realization of autonomous and agile command and control.To address this challenge,an intelligent warfare simulation framework named Command-Agent is proposed,which deeply integrates large language models(LLMs)with digital twin battlefields.By constructing a highly realistic battlefield environment through real-time simulation and multi-source data fusion,the natural language interaction capabilities of LLMs are leveraged to lower the command threshold and to enable autonomous command through the Observe-Orient-Decide-Act(OODA)feedback loop.Within the Command-Agent framework,a multimodel collaborative architecture is further adopted to decouple the decision-generation and command-execution functions of LLMs.By combining specialized models such as Deep Seek-R1 and MCTool,the limitations of single-model capabilities are overcome.MCTool is a lightweight execution model fine-tuned for military Function Calling tasks.The framework also introduces a Vector Knowledge Base to mitigate hallucinations commonly exhibited by LLMs.Experimental results demonstrate that Command-Agent not only enables natural language-driven simulation and control but also deeply understands commander intent.Leveraging the multi-model collaborative architecture,during red-blue UAV confrontations involving 2 to 8 UAVs,the integrated score is improved by an average of 41.8%compared to the single-agent system(MCTool),accompanied by a 161.8%optimization in the battle loss ratio.Furthermore,when compared with multi-agent systems lacking the knowledge base,the inclusion of the Vector Knowledge Base further improves overall performance by 16.8%.In comparison with the general model(Qwen2.5-7B),the fine-tuned MCTool leads by 5%in execution efficiency.Therefore,the proposed Command-Agent introduces a novel perspective to the military command system and offers a feasible solution for intelligent battlefield decision-making.
基金funded by the National Natural Science Foundation of China(Nos.52004098,U24B2041,and 52274079)the Key Research and Development Program of Henan Province(No.251111320400)+1 种基金the Key Research Project Plan for Higher Education Institutions in Henan Province(Nos.24A570006 and 25A570002)the Scientific and Technological Research Project in Henan Province(No.242102320061).
文摘In deep coal mining,surrounding rock is subjected to both high in-situ stress and intense mining disturbances,leading to significant time-dependent behavior.Accurately capturing this behavior is essential for predicting long-term roadway stability,necessitating the development of a reliable constitutive creep model and numerical simulation approach.In this study,creep experiments were conducted on pre-damaged rock with varying initial damage levels to investigate the time-dependent mechanical properties.Based on the experimental results,an accelerated-creep criterion was proposed,and an elastic-viscoplastic creep damage model(EVPCD)was established that simultaneously considers the effects of time-dependent damage and instantaneous damage caused by stress disturbances on rock creep behavior.Subsequently,the effectiveness of the proposed creep model was verified using experimental data,and the secondary development of the EVPCD model was completed based on the FLAC3D platform.Following this,a long-term stability analysis method of deep surrounding rock that accounts for excavation-and mining-induced disturbances was proposed.Using the main roadway of Xutuan Coal Mine as a case study,numerical simulations were carried out to investigate the time-dependent deformation and failure characteristics of the surrounding rock following excavation and mining disturbance.Combined with on-site monitoring of the surrounding rock damage areas,the results indicate that the EVPCD outperforms the CVISC and Nishihara models in predicting the time-dependent behavior of deep surrounding rock.
基金National Natural Science Foundation of China(42375153,42105153,42205157)Development of Science and Technology at Chinese Academy of Meteorological Sciences(2023KJ038)。
文摘Clouds play an important role in global atmospheric energy and water vapor budgets, and the low cloud simulations suffer from large biases in many atmospheric general circulation models. In this study, cloud microphysical processes such as raindrop evaporation and cloud water accretion in a double-moment six-class cloud microphysics scheme were revised to enhance the simulation of low clouds using the Global-Regional Integrated Forecast System(GRIST)model. The validation of the revised scheme using a single-column version of the GRIST demonstrated a reasonable reduction in liquid water biases. The revised parameterization simulated medium-and low-level cloud fractions that were in better agreement with the observations than the original scheme. Long-term global simulations indicate the mitigation of the originally overestimated low-level cloud fraction and cloud-water mixing ratio in mid-to high-latitude regions,primarily owing to enhanced accretion processes and weakened raindrop evaporation. The reduced low clouds with the revised scheme showed better consistency with satellite observations, particularly at mid-and high-latitudes. Further improvements can be observed in the simulated cloud shortwave radiative forcing and vertical distribution of total cloud cover. Annual precipitation in mid-latitude regions has also improved, particularly over the oceans, with significantly increased large-scale and decreased convective precipitation.
基金supported by the National Nature Science Foundation of China(52275356).
文摘This work investigates the effects of deformation mechanisms on the mechanical properties and anisotropy of rolled AZ31B magnesium alloy under uniaxial tension,combining experimental characterization with Visco-Plastic Self Consistent(VPSC)modeling.The research focuses particularly on anisotropic mechanical responses along transverse direction(TD)and rolling direction(RD).Experimental measurements and computational simulations consistently demonstrate that prismaticslip activation significantly reduces the strain hardening rate during the initial stage of tensile deformation.By suppressing the activation of specific deformation mechanisms along RD and TD,the tensile mechanical behavior of the magnesium alloy was further investigated.The results show that basalslip has the greatest impact during the initial deformation stage and basalslip activation substantially affects the deformation behavior of AZ31B alloy,causing marked decreases in both yield and tensile strength along RD.Under tensile loading along TD,prismaticslip not only exhibits a synergistic effect on yield strength,but also dominants work hardening during the initial plastic deformation.
基金founded by the Ministry of Science and Higher Education of the Russian Federation,State assignments for research,registration No.1024032600084-8-1.3.2Study of the grain growth and the formation of polycrystalline structure as a result of phase transition(Section 6)was founded by the Russian Science Foundation,Project No.24-71-00078+3 种基金https://rscf.ru/en/project/24-71-00078/(accessed on 01 December 2025).Study of the orientation dependence of the phase transition of aluminum in Section 3 was founded by the Russian Science Foundation,Project No.24-19-00684https://rscf.ru/en/project/24-19-00684/(accessed on 01 December 2025).
文摘It is well known that aluminum and copper exhibit structural phase transformations in quasi-static and dynamic measurements,including shock wave loading.However,the dependence of phase transformations in a wide range of crystallographic directions of shock loading has not been revealed.In this work,we calculated the shock Hugoniot for aluminum and copper in different crystallographic directions([100],[110],[111],[112],[102],[114],[123],[134],[221]and[401])of shock compression using molecular dynamics(MD)simulations.The results showed a high pressure(>160 GPa for Cu and>40 GPa for Al)of the FCC-to-BCC transition.In copper,different characteristics of the phase transition are observed depending on the loading direction with the[100]compression direction being the weakest.The FCC-to-BCC transition for copper is in the range of 150–220 GPa,which is consistent with the existing experimental data.Due to the high transition pressure,the BCC phase transition in copper competes with melting.In aluminum,the FCC-to-BCC transition is observed for all studied directions at pressures between 40 and 50 GPa far beyond the melting.In all considered cases we observe the coexistence of HCP and BCC phases during the FCC-to-BCC transition,which is consistent with the experimental data and atomistic calculations;this HCP phase forms in the course of accompanying plastic deformation with dislocation activity in the parent FCC phase.The plasticity incipience is also anisotropic in bothmetals,which is due to the difference in the projections of stress on the slip plane for different orientations of the FCC crystal.MD modeling results demonstrate a strong dependence of the FCC-to-BCC transition on the crystallographic direction,in which the material is loaded in the copper crystals.However,MD simulations data can only be obtained for specific points in the stereographic direction space;therefore,for more comprehensive understanding of the phase transition process,a feed-forward neural network was trained using MD modeling data.The trained machine learning model allowed us to construct continuous stereographic maps of phase transitions as a function of stress in the shock-compressed state of metal.Due to appearance and growth of multiple centers of new phase,the FCC-to-BCC transition leads to formation of a polycrystalline structure from the parent single crystal.
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 National Natural Science Foundation of China (Grant No.52108361)the Sichuan Science and Technology Program of China (Grant No.2023YFS0436)the State Key Laboratory of Geohazard Prevention and Geoenvironment Protection Independent Research Project (Grant No.SKLGP2022Z015).
文摘Bedding parallel stepped rock slopes exist widely in nature and are used in slope engineering.They are characterized by complex topography and geological structure and are vulnerable to shattering under strong earthquakes.However,no previous studies have assessed the mechanisms underlying seismic failure in rock slopes.In this study,large-scale shaking table tests and numerical simulations were conducted to delineate the seismic failure mechanism in terms of acceleration,displacement,and earth pressure responses combined with shattering failure phenomena.The results reveal that acceleration response mutations usually occur within weak interlayers owing to their inferior performance,and these mutations may transform into potential sliding surfaces,thereby intensifying the nonlinear seismic response characteristics.Cumulative permanent displacements at the internal corners of the berms can induce quasi-rigid displacements at the external corners,leading to greater permanent displacements at the internal corners.Therefore,the internal corners are identified as the most susceptible parts of the slope.In addition,the concept of baseline offset was utilized to explain the mechanism of earth pressure responses,and the result indicates that residual earth pressures at the internal corners play a dominant role in causing deformation or shattering damage.Four evolutionary deformation phases characterize the processes of seismic responses and shattering failure of the bedding parallel stepped rock slope,i.e.the formation of tensile cracks at the internal corners of the berm,expansion of tensile cracks and bedding surface dislocation,development of vertical tensile cracks at the rear edge,and rock mass slipping leading to slope instability.Overall,this study provides a scientific basis for the seismic design of engineering slopes and offers valuable insights for further studies on preventing seismic disasters in bedding parallel stepped rock slopes.
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.
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.
