Understanding CO_(2) diffusion behavior in functional nanoporous materials is beneficial for improving the CO_(2) adsorption,separation,and conversion performances.However,it is a great challenge for studying the diff...Understanding CO_(2) diffusion behavior in functional nanoporous materials is beneficial for improving the CO_(2) adsorption,separation,and conversion performances.However,it is a great challenge for studying the diffusion process in experiments.Herein,CO_(2) diffusion in 962 metal–organic frameworks(MOFs)with open Cu sites was systematically investigated by theoretical methods in the combination of molecular dynamic simulations and density functional theory(DFT)calculations.A specific force field was derived from DFT-D2 method combined with Grimme’s dispersion-corrected(D2)density functional to well describe the interaction energies between Cu and CO_(2).It is observed that the suitable topology is conductive to CO_(2) diffusion,and 2D-MOFs are more flexible in tuning and balancing the CO_(2) adsorption and diffusion behaviors than 3D-MOFs.In addition,analysis of diffusive trajectories and the residence times on different positions indicate that CO_(2) diffusion is mainly along with the frameworks in these MOFs,jumping from one strong adsorption site to another.It is also influenced by the electrostatic interaction of the frameworks.Therefore,the obtained information may provide useful guidance for the rational design and synthesis of MOFs with enhanced CO_(2) diffusion performance for specific applications.展开更多
The global rapid transition towards sustainable energy systems has heightened the demand for highperformance lithium metal batteries(LMBs),where understanding interfacial phenomena is paramount.In this contribution,we...The global rapid transition towards sustainable energy systems has heightened the demand for highperformance lithium metal batteries(LMBs),where understanding interfacial phenomena is paramount.In this contribution,we present an on-the-fly machine learning molecular dynamics(OTF-MLMD)approach to probe the complex side reactions at lithium metal anode–electrolyte interfaces with exceptional accuracy and computational efficiency.The machine learning force field(MLFF)was firstly validated in a bulk-phase system comprising twenty 1,2-dimethoxyethane(DME)molecules,demonstrating energy fluctuations and structural parameters in close agreement with ab initio molecular dynamics(AIMD)benchmarks.Subsequent simulations of lithium–DME and lithium–electrolyte interfaces revealed minimal discrepancies in energy,bond lengths,and net charge variations(notably in FSI-species),underscoring the method's DFT-level precision of the approach.A further small-scale interfacial model enabled on-the-fly training over a mere of 340 fs,which was then successfully transferred to a large-scale simulation encompassing nearly 300,000 atoms,representing the largest interfacial model in LMB research up to date.The hierarchical validation strategy not only establishes the robustness of the MLFF in capturing both interfacial and bulk-phase chemistry but also paves the way for statistically meaningful simulations of battery interfaces.The fruitful findings highlight the transformative potential of OTF-MLMD in bridging the gap between atomistic accuracy and macroscopic modeling,affording a universal approach to understand interfacial reactions in LMBs.展开更多
Shock wave caused by a sudden release of high-energy,such as explosion and blast,usually affects a significant range of areas.The utilization of a uniform fine mesh to capture sharp shock wave and to obtain precise re...Shock wave caused by a sudden release of high-energy,such as explosion and blast,usually affects a significant range of areas.The utilization of a uniform fine mesh to capture sharp shock wave and to obtain precise results is inefficient in terms of computational resource.This is particularly evident when large-scale fluid field simulations are conducted with significant differences in computational domain size.In this work,a variable-domain-size adaptive mesh enlargement(vAME)method is developed based on the proposed adaptive mesh enlargement(AME)method for modeling multi-explosives explosion problems.The vAME method reduces the division of numerous empty areas or unnecessary computational domains by adaptively suspending enlargement operation in one or two directions,rather than in all directions as in AME method.A series of numerical tests via AME and vAME with varying nonintegral enlargement ratios and different mesh numbers are simulated to verify the efficiency and order of accuracy.An estimate of speedup ratio is analyzed for further efficiency comparison.Several large-scale near-ground explosion experiments with single/multiple explosives are performed to analyze the shock wave superposition formed by the incident wave,reflected wave,and Mach wave.Additionally,the vAME method is employed to validate the accuracy,as well as to investigate the performance of the fluid field and shock wave propagation,considering explosive quantities ranging from 1 to 5 while maintaining a constant total mass.The results show a satisfactory correlation between the overpressure versus time curves for experiments and numerical simulations.The vAME method yields a competitive efficiency,increasing the computational speed to 3.0 and approximately 120,000 times in comparison to AME and the fully fine mesh method,respectively.It indicates that the vAME method reduces the computational cost with minimal impact on the results for such large-scale high-energy release problems with significant differences in computational domain size.展开更多
Large-scale simulation optimization(SO)problems encompass both large-scale ranking-and-selection problems and high-dimensional discrete or continuous SO problems,presenting significant challenges to existing SO theori...Large-scale simulation optimization(SO)problems encompass both large-scale ranking-and-selection problems and high-dimensional discrete or continuous SO problems,presenting significant challenges to existing SO theories and algorithms.This paper begins by providing illustrative examples that highlight the differences between large-scale SO problems and those of a more moderate scale.Subsequently,it reviews several widely employed techniques for addressing large-scale SOproblems,such as divide-and-conquer,dimension reduction,and gradient-based algorithms.Additionally,the paper examines parallelization techniques leveraging widely accessible parallel computing environments to facilitate the resolution of large-scale SO problems.展开更多
Among various architectures of polymers,end-group-free rings have attracted growing interests due to their distinct physicochemical performances over the linear counterparts which are exemplified by reduced hydrodynam...Among various architectures of polymers,end-group-free rings have attracted growing interests due to their distinct physicochemical performances over the linear counterparts which are exemplified by reduced hydrodynamic size and slower degradation.It is key to develop facile methods to large-scale synthesis of polymer rings with tunable compositions and microstructures.Recent progresses in large-scale synthesis of polymer rings against single-chain dynamic nanoparticles,and the example applications in synchronous enhancing toughness and strength of polymer nanocomposites are summarized.Once there is the breakthrough in rational design and effective large-scale synthesis of polymer rings and their functional derivatives,a family of cyclic functional hybrids would be available,thus providing a new paradigm in developing polymer science and engineering.展开更多
Wire arc additive manufacturing(WAAM)has emerged as a promising approach for fabricating large-scale components.However,conventional WAAM still faces challenges in optimizing microstructural evolution,minimizing addit...Wire arc additive manufacturing(WAAM)has emerged as a promising approach for fabricating large-scale components.However,conventional WAAM still faces challenges in optimizing microstructural evolution,minimizing additive-induced defects,and alleviating residual stress and deformation,all of which are critical for enhancing the mechanical performance of the manufactured parts.Integrating interlayer friction stir processing(FSP)into WAAM significantly enhances the quality of deposited materials.However,numerical simulation research focusing on elucidating the associated thermomechanical coupling mechanisms remains insufficient.A comprehensive numerical model was developed to simulate the thermomechanical coupling behavior in friction stir-assisted WAAM.The influence of post-deposition FSP on the coupled thermomechanical response of the WAAM process was analyzed quantitatively.Moreover,the residual stress distribution and deformation behavior under both single-layer and multilayer deposition conditions were investigated.Thermal analysis of different deposition layers in WAAM and friction stir-assisted WAAM was conducted.Results show that subsequent layer deposition induces partial remelting of the previously solidified layer,whereas FSP does not cause such remelting.Furthermore,thermal stress and deformation analysis confirm that interlayer FSP effectively mitigates residual stresses and distortion in WAAM components,thereby improving their structural integrity and mechanical properties.展开更多
Centrifugal casting of ductile iron pipe is a high-temperature,semi-continuous production process.However,conducting laboratory research on the solidification process of centrifugal casting of ductile iron pipe presen...Centrifugal casting of ductile iron pipe is a high-temperature,semi-continuous production process.However,conducting laboratory research on the solidification process of centrifugal casting of ductile iron pipe presents significant challenges.In this study,a novel research method was introduced for investigating the solidification process of ductile iron pipe,namely thermal simulation of ductile iron pipe.Comparative research was conducted on the microstructure and properties of the thermal simulation sample and the ductile iron pipe.The findings indicate that the thermal simulation sample and ductile iron pipe exhibit good heat transfer similarity and microstructure similarity.The difference of cooling rate between thermal simulation sample and ductile pipe is less than 0.24℃·s^(-1),and the difference of microstructure content of free cementite,ferrite,and pearlite is less than 5%.The tensile strength of annealed ductile iron pipe is 466 MPa,with an elongation of 16.1%and a Brinell hardness of 156.5 HBW.In comparison,the tensile strength of annealed thermal simulation sample is 482.0 MPa,with an elongation of 15.5%and a Brinell hardness of 159.0 HBW.These results suggest that the thermal simulation experimental research method is both scientific and feasible,offering an objective,reliable,and cost-effective approach to laboratory research on ductile iron pipe.展开更多
BACKGROUND Orthopaedic surgical education has traditionally depended on the apprenticeship model of“see one,do one,teach one”.However,reduced operative exposure,stricter work-hour regulations,medicolegal constraints...BACKGROUND Orthopaedic surgical education has traditionally depended on the apprenticeship model of“see one,do one,teach one”.However,reduced operative exposure,stricter work-hour regulations,medicolegal constraints,and patient safety concerns have constrained its practicality.Simulation-based training has become a reliable,safe,and cost-efficient alternative.Dry lab techniques,especially virtual and augmented reality,make up 78%of current dry lab research,whereas wet labs still set the standard for anatomical realism.AIM To evaluate the effectiveness,limitations,and future directions of wet and dry lab simulation in orthopaedic training.METHODS A scoping review was carried out across four databases-PubMed,Cochrane Library,Web of Science,and EBSCOhost-up to 2025.Medical Subject Headings included:"Orthopaedic Education","Wet Lab","Dry Lab","Simulation Training","Virtual Reality",and"Surgical Procedure".Eligible studies focused on orthopaedic or spinal surgical education,employed wet or dry lab techniques,and assessed training effectiveness.Exclusion criteria consisted of non-English publications,abstracts only,non-orthopaedic research,and studies unrelated to simulation.Two reviewers independently screened titles,abstracts,and full texts,resolving discrepancies with a third reviewer.RESULTS From 1851 records,101 studies met inclusion:78 on dry labs,7 on wet labs,4 on both.Virtual reality(VR)simulations were most common,with AI increasingly used for feedback and assessment.Cadaveric training remains the gold standard for accuracy and tactile feedback,while dry labs-especially VR-offer scalability,lower cost(40%-60%savings in five studies),and accessibility for novices.Senior residents prefer wet labs for complex tasks;juniors favour dry labs for basics.Challenges include limited transferability data,lack of standard outcome metrics,and ethical concerns about cadaver use and AI assessment.CONCLUSION Wet and dry labs each have unique strengths in orthopaedic training.A hybrid approach combining both,supported by standardised assessments and outcome studies,is most effective.Future efforts should aim for uniform reporting,integrating new technologies,and policy support for hybrid curricula to enhance skills and patient care.展开更多
This study introduces a new ocean surface friction velocity scheme and a modified Thompson cloud microphysics parameterization scheme into the CMA-TYM model.The impact of these two parameterization schemes on the pred...This study introduces a new ocean surface friction velocity scheme and a modified Thompson cloud microphysics parameterization scheme into the CMA-TYM model.The impact of these two parameterization schemes on the prediction of the movement track and intensity of Typhoon Kompasu in 2021 is examined.Additionally,the possible reasons for their effects on tropical cyclone(TC)intensity prediction are analyzed.Statistical results show that both parameterization schemes improve the predictions of Typhoon Kompasu’s track and intensity.The influence on track prediction becomes evident after 60 h of model integration,while the significant positive impact on intensity prediction is observed after 66 h.Further analysis reveals that these two schemes affect the timing and magnitude of extreme TC intensity values by influencing the evolution of the TC’s warm-core structure.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
Marine thin plates are susceptible to welding deformation owing to their low structural stiffness.Therefore,the efficient and accurate prediction of welding deformation is essential for improving welding quality.The t...Marine thin plates are susceptible to welding deformation owing to their low structural stiffness.Therefore,the efficient and accurate prediction of welding deformation is essential for improving welding quality.The traditional thermal elastic-plastic finite element method(TEP-FEM)can accurately predict welding deformation.However,its efficiency is low because of the complex nonlinear transient computation,making it difficult to meet the needs of rapid engineering evaluation.To address this challenge,this study proposes an efficient prediction method for welding deformation in marine thin plate butt welds.This method is based on the coupled temperature gradient-thermal strain method(TG-TSM)that integrates inherent strain theory with a shell element finite element model.The proposed method first extracts the distribution pattern and characteristic value of welding-induced inherent strain through TEP-FEM analysis.This strain is then converted into the equivalent thermal load applied to the shell element model for rapid computation.The proposed method-particularly,the gradual temperature gradient-thermal strain method(GTG-TSM)-achieved improved computational efficiency and consistent precision.Furthermore,the proposed method required much less computation time than the traditional TEP-FEM.Thus,this study lays the foundation for future prediction of welding deformation in more complex marine thin plates.展开更多
A solution scheme is proposed in this paper for an existing RTDHT system to simulate large-scale finite element （FE） numerical substructures. The analysis of the FE numerical substructure is split into response anal...A solution scheme is proposed in this paper for an existing RTDHT system to simulate large-scale finite element （FE） numerical substructures. The analysis of the FE numerical substructure is split into response analysis and signal generation tasks, and executed in two different target computers in real-time. One target computer implements the response analysis task, wherein a large time-step is used to solve the FE substructure, and another target computer implements the signal generation task, wherein an interpolation program is used to generate control signals in a small time-step to meet the input demand of the controller. By using this strategy, the scale of the FE numerical substructure simulation may be increased significantly. The proposed scheme is initially verified by two FE numerical substructure models with 98 and 1240 degrees of freedom （DOFs）. Thereafter, RTDHTs of a single frame-foundation structure are implemented where the foundation, considered as the numerical substructure, is simulated by the FE model with 1240 DOFs. Good agreements between the results of the RTDHT and those from the FE analysis in ABAQUS are obtained.展开更多
We analyze a large-scale molecular dynamics simulation of work hardening in a model system of a ductile solid. With tensile loading, we observe emission of thousands of dislocations from two sharp cracks. The dislocat...We analyze a large-scale molecular dynamics simulation of work hardening in a model system of a ductile solid. With tensile loading, we observe emission of thousands of dislocations from two sharp cracks. The dislocations interact in a complex way, revealing three fundamental mechanisms of work-hardening in this ductile material. These are (1) dislocation cutting processes, jog formation and generation of trails of point defects; (2) activation of secondary slip systems by Frank-Read and cross-slip mechanisms; and (3) formation of sessile dislocations such as Lomer-Cottrell locks. We report the discovery of a new class of point defects referred to as trail of partial point defects, which could play an important role in situations when partial dislocations dominate plasticity. Another important result of the present work is the rediscovery of the Fleischer-mechanism of cross-slip of partial dislocations that was theoretically proposed more than 50 years ago, and is now, for the first time, confirmed by atomistic simulation. On the typical time scale of molecular dynamics simulations, the dislocations self-organize into a complex sessile defect topology. Our analysis illustrates numerous mechanisms formerly only conjectured in textbooks and observed indirectly in experiments. It is the first time that such a rich set of fundamental phenomena have been revealed in a single computer simulation, and its dynamical evolution has been studied. The present study exemplifies the simulation and analysis of the complex nonlinear dynamics of a many-particle system during failure using ultra-large scale computing.展开更多
Compared to the well-studied two-dimensional(2D)ferroelectricity,the appearance of 2D antiferroelectricity is much rarer,where local dipoles from the nonequivalent sublattices within 2D monolayers are oppositely orien...Compared to the well-studied two-dimensional(2D)ferroelectricity,the appearance of 2D antiferroelectricity is much rarer,where local dipoles from the nonequivalent sublattices within 2D monolayers are oppositely oriented.Using NbOCl_(2) monolayer with competing ferroelectric(FE)and antiferroelectric(AFE)phases as a 2D material platform,we demonstrate the emergence of intrinsic antiferroelectricity in NbOCl_(2) monolayer under experimentally accessible shear strain,along with new functionality associated with electric field-induced AFE-to-FE phase transition.Specifically,the complex configuration space accommodating FE and AFE phases,polarization switching kinetics,and finite temperature thermodynamic properties of 2D NbOCl_(2) are all accurately predicted by large-scale molecular dynamics simulations based on deep learning interatomic potential model.Moreover,room temperature stable antiferroelectricity with low polarization switching barrier and one-dimensional collinear polarization arrangement is predicted in shear-deformed NbOCl_(2) monolayer.The transition from AFE to FE phase in 2D NbOCl_(2) can be triggered by a low critical electric field,leading to a double polarization–electric(P–E)loop with small hysteresis.A new type of optoelectronic device composed of AFE-NbOCl_(2) is proposed,enabling electric“writing”and nonlinear optical“reading”logical operation with fast operation speed and low power consumption.展开更多
Analysis of the environmental and economic performance of fishing vessels has received limited attention compared with other ship types despite their notable contribution to global greenhouse gas(GHG)emissions.This st...Analysis of the environmental and economic performance of fishing vessels has received limited attention compared with other ship types despite their notable contribution to global greenhouse gas(GHG)emissions.This study evaluates the carbon footprint(CF)and economic viability of a liquefied natural gas(LNG)-fueled fishing vessel,using real engine operation simulations to provide precise and dynamic evaluation of fuel consumption and GHG emissions.Operational profiles are obtained through the utilization of onboard monitoring systems,whereas engine performance is simulated using the 1D/0D AVL Boost^(TM)model.Life cycle assessment(LCA)is conducted to quantify the environmental impact,whereas life cycle cost assessment(LCCA)is performed to analyze the profitability of LNG as an alternative fuel.The potential impact of the future fuel price uncertainties is addressed using Monte Carlo simulations.The LCA findings indicate that LNG has the potential to reduce the CF of the vessel by 14%to 16%,in comparison to a diesel power system configuration that serves as the baseline scenario.The LCCA results further indicate that the total cost of an LNG-powered ship is lower by 9.5%-13.8%,depending on the share of LNG and pilot fuels.This finding highlights the potential of LNG to produce considerable environmental benefits while addressing economic challenges under diverse operational and fuel price conditions.展开更多
With the purpose of making calculation more efficient in practical hydraulic simulations, an improved algorithm was proposed and was applied in the practical water distribution field. This methodology was developed by...With the purpose of making calculation more efficient in practical hydraulic simulations, an improved algorithm was proposed and was applied in the practical water distribution field. This methodology was developed by expanding the traditional loop-equation theory through utilization of the advantages of the graph theory in efficiency. The utilization of the spanning tree technique from graph theory makes the proposed algorithm efficient in calculation and simple to use for computer coding. The algorithms for topological generation and practical implementations are presented in detail in this paper. Through the application to a practical urban system, the consumption of the CPU time and computation memory were decreased while the accuracy was greatly enhanced compared with the present existing methods.展开更多
hi this paper, the non-linear finite element method had been applied to calculate the thermal stress evolving process of the large-scale bearing roller during heating process of final heat treatment. It was found that...hi this paper, the non-linear finite element method had been applied to calculate the thermal stress evolving process of the large-scale bearing roller during heating process of final heat treatment. It was found that two stress peaks appeared during heating process and the second stress peak was higher than the first. If the preheating time was elongated, the second stress peak was reduced distinctly. Therefore, the pre-heating time should be elongated suitably to ensure safety in the practical manufacture process.展开更多
Soil erosion on farmland is a critical environmental issue and the main source of sediment in the Yellow River, China. Thus, great efforts have been made to reduce runoff and soil loss by restoring vegetation on aband...Soil erosion on farmland is a critical environmental issue and the main source of sediment in the Yellow River, China. Thus, great efforts have been made to reduce runoff and soil loss by restoring vegetation on abandoned farmland. However, few studies have investigated runoff and soil loss from sloping farmland during crop growth season. The objective of this study was to investigate the effects of soil management on runoff and soil loss on sloping farmland during crop growth season. We tested different soybean growth stages (i.e., seedling stage (R1), initial blossoming stage (R2), full flowering stage (R3), pod bearing stage (R4), and initial filling stage (R5)) and soil management practice (one plot applied hoeing tillage (HT) before each rainfall event, whereas the other received no treatment (NH)) by applying simulated rainfall at an intensity of 80 mm/h. Results showed that runoff and soil loss both decreased and infiltration amount increased in successive soybean growth stages under both treatments. Compared with NH plot, there was less runoff and higher infiltration amount from HT plot. However, soil loss from HT plot was larger than that from NH plot in R1–R3, but lower in R4 and R5. In the early growth stages, hoeing tillage was effective for reducing runoff and enhancing rainfall infiltration. By contrast, hoeing tillage enhanced soil and water conservation during the late growth stages. The total soil loss from HT plot (509.0 g/m2) was 11.1% higher than that from NH plot (457.9 g/m2) in R1–R5. However, the infiltration amount from HT plot (313.9 mm) was 18.4% higher than that from NH plot (265.0 mm) and the total runoff volume from HT plot was 49.7% less than that from NH plot. These results indicated that crop vegetation can also act as a type of vegetation cover and play an important role on sloping farmland. Thus, adopting rational soil management in crop planting on sloping farmland can effectively reduce runoff and soil loss, as well as maximize rainwater infiltration during crop growth period.展开更多
Three-dimensional normal grain growth was appropriately simulated using a Potts model Monte Carlo algorithm. The quasi-stationary grain size distribution obtained from simulation agreed well with the experimental resu...Three-dimensional normal grain growth was appropriately simulated using a Potts model Monte Carlo algorithm. The quasi-stationary grain size distribution obtained from simulation agreed well with the experimental result of pure iron. The Weibull function with a parameter β=2.77 and the Yu-Liu function with a parameter v =2.71 fit the quasi-stationary grain size distribution well. The grain volume distribution is a function that decreased exponentially with increasing grain volume. The distribution of boundary area of grains has a peak at S/〈S〉=0.5, where S is the boundary area of a grain and 〈S〉 is the mean boundary area of all grains in the system. The lognormal function fits the face number distribution well and the peak of the face number distribution is f=10. The mean radius off-faced grains is not proportional to the face number, but appears to be related by a curve convex upward. In the 2D cross-section, both the perimeter law and the Aboav-Weaire law are observed to hold.展开更多
Objective:Simulation based training with training models is being increasingly used as a tool to help trainees mount the learning curve.However,validation studies of surgical simulators are often limited by small numb...Objective:Simulation based training with training models is being increasingly used as a tool to help trainees mount the learning curve.However,validation studies of surgical simulators are often limited by small numbers.We aim to evaluate the feasibility of validating simulation-training tasks in laparoscopy and flexible ureteroscopy(FURS)rapidly at a large-scale conference setting for residents.Methods:Seventy-six urology residents from various Asian countries were assessed on their laparoscopic and FURS skills during the 14th Urological Association of Asia Congress 2016.Residents performed the peg transfer task from the fundamentals of laparoscopic surgery(FLS)and completed inspection of calyces and stone retrieval using a flexible ureteroscope in an en-dourological model.Each participant’s experience(no experience,1-30 or>30 procedures)in laparoscopy,rigid ureteroscopy(RURS)and FURS was self-reported.Results:Median time taken to complete the laparoscopic task decreased with increasing laparoscopic experience(209 s vs.177 s vs.145 s,p=0.008)whereas median time taken to complete the FURS tasks reduced with increasing FURS experience(405 s vs.250 s vs.163 s,p=0.003)but not with RURS experience(400.5 s vs.397 s vs.331 s,p=0.143),demonstrating construct validity.Positive educational impact of both tasks was high,with mean ratings of 4.16/5 and 4.10/5 respectively,demonstrating face validity.Conclusion:Our study demonstrates construct and face validities of laparoscopy and FURS simulation tasks among residents at a conference setting.Validation studies at a conference setting can be an effective avenue for evaluating simulation models and curriculum in the future.展开更多
基金supported by National Key Research and Develop-ment Program of China(2016YFB0600901)the Natural Science Foundation of China(22038010,21878229,22078024 and 21978005).
文摘Understanding CO_(2) diffusion behavior in functional nanoporous materials is beneficial for improving the CO_(2) adsorption,separation,and conversion performances.However,it is a great challenge for studying the diffusion process in experiments.Herein,CO_(2) diffusion in 962 metal–organic frameworks(MOFs)with open Cu sites was systematically investigated by theoretical methods in the combination of molecular dynamic simulations and density functional theory(DFT)calculations.A specific force field was derived from DFT-D2 method combined with Grimme’s dispersion-corrected(D2)density functional to well describe the interaction energies between Cu and CO_(2).It is observed that the suitable topology is conductive to CO_(2) diffusion,and 2D-MOFs are more flexible in tuning and balancing the CO_(2) adsorption and diffusion behaviors than 3D-MOFs.In addition,analysis of diffusive trajectories and the residence times on different positions indicate that CO_(2) diffusion is mainly along with the frameworks in these MOFs,jumping from one strong adsorption site to another.It is also influenced by the electrostatic interaction of the frameworks.Therefore,the obtained information may provide useful guidance for the rational design and synthesis of MOFs with enhanced CO_(2) diffusion performance for specific applications.
基金supported by the National Key Research and Development Program(2021YFB2500300)the National Natural Science Foundation of China(T2322015,92472101,22393903,22393900,and 52394170)+1 种基金the Beijing Municipal Natural Science Foundation(L247015 and L233004)Tsinghua University Initiative Scientific Research Program。
文摘The global rapid transition towards sustainable energy systems has heightened the demand for highperformance lithium metal batteries(LMBs),where understanding interfacial phenomena is paramount.In this contribution,we present an on-the-fly machine learning molecular dynamics(OTF-MLMD)approach to probe the complex side reactions at lithium metal anode–electrolyte interfaces with exceptional accuracy and computational efficiency.The machine learning force field(MLFF)was firstly validated in a bulk-phase system comprising twenty 1,2-dimethoxyethane(DME)molecules,demonstrating energy fluctuations and structural parameters in close agreement with ab initio molecular dynamics(AIMD)benchmarks.Subsequent simulations of lithium–DME and lithium–electrolyte interfaces revealed minimal discrepancies in energy,bond lengths,and net charge variations(notably in FSI-species),underscoring the method's DFT-level precision of the approach.A further small-scale interfacial model enabled on-the-fly training over a mere of 340 fs,which was then successfully transferred to a large-scale simulation encompassing nearly 300,000 atoms,representing the largest interfacial model in LMB research up to date.The hierarchical validation strategy not only establishes the robustness of the MLFF in capturing both interfacial and bulk-phase chemistry but also paves the way for statistically meaningful simulations of battery interfaces.The fruitful findings highlight the transformative potential of OTF-MLMD in bridging the gap between atomistic accuracy and macroscopic modeling,affording a universal approach to understand interfacial reactions in LMBs.
基金supported by the National Natural Science Foundation of China(Grant Nos.12302435 and 12221002)。
文摘Shock wave caused by a sudden release of high-energy,such as explosion and blast,usually affects a significant range of areas.The utilization of a uniform fine mesh to capture sharp shock wave and to obtain precise results is inefficient in terms of computational resource.This is particularly evident when large-scale fluid field simulations are conducted with significant differences in computational domain size.In this work,a variable-domain-size adaptive mesh enlargement(vAME)method is developed based on the proposed adaptive mesh enlargement(AME)method for modeling multi-explosives explosion problems.The vAME method reduces the division of numerous empty areas or unnecessary computational domains by adaptively suspending enlargement operation in one or two directions,rather than in all directions as in AME method.A series of numerical tests via AME and vAME with varying nonintegral enlargement ratios and different mesh numbers are simulated to verify the efficiency and order of accuracy.An estimate of speedup ratio is analyzed for further efficiency comparison.Several large-scale near-ground explosion experiments with single/multiple explosives are performed to analyze the shock wave superposition formed by the incident wave,reflected wave,and Mach wave.Additionally,the vAME method is employed to validate the accuracy,as well as to investigate the performance of the fluid field and shock wave propagation,considering explosive quantities ranging from 1 to 5 while maintaining a constant total mass.The results show a satisfactory correlation between the overpressure versus time curves for experiments and numerical simulations.The vAME method yields a competitive efficiency,increasing the computational speed to 3.0 and approximately 120,000 times in comparison to AME and the fully fine mesh method,respectively.It indicates that the vAME method reduces the computational cost with minimal impact on the results for such large-scale high-energy release problems with significant differences in computational domain size.
基金supported by the National Natural Science Foundation of China(Nos.72071146,72091211,72293562,and 72031006).
文摘Large-scale simulation optimization(SO)problems encompass both large-scale ranking-and-selection problems and high-dimensional discrete or continuous SO problems,presenting significant challenges to existing SO theories and algorithms.This paper begins by providing illustrative examples that highlight the differences between large-scale SO problems and those of a more moderate scale.Subsequently,it reviews several widely employed techniques for addressing large-scale SOproblems,such as divide-and-conquer,dimension reduction,and gradient-based algorithms.Additionally,the paper examines parallelization techniques leveraging widely accessible parallel computing environments to facilitate the resolution of large-scale SO problems.
基金Supported by the National Natural Science Foundation of China(Nos.52293472,22473096 and 22471164)。
文摘Among various architectures of polymers,end-group-free rings have attracted growing interests due to their distinct physicochemical performances over the linear counterparts which are exemplified by reduced hydrodynamic size and slower degradation.It is key to develop facile methods to large-scale synthesis of polymer rings with tunable compositions and microstructures.Recent progresses in large-scale synthesis of polymer rings against single-chain dynamic nanoparticles,and the example applications in synchronous enhancing toughness and strength of polymer nanocomposites are summarized.Once there is the breakthrough in rational design and effective large-scale synthesis of polymer rings and their functional derivatives,a family of cyclic functional hybrids would be available,thus providing a new paradigm in developing polymer science and engineering.
基金National Key Research and Development Program of China(2022YFB4600902)Shandong Provincial Science Foundation for Outstanding Young Scholars(ZR2024YQ020)。
文摘Wire arc additive manufacturing(WAAM)has emerged as a promising approach for fabricating large-scale components.However,conventional WAAM still faces challenges in optimizing microstructural evolution,minimizing additive-induced defects,and alleviating residual stress and deformation,all of which are critical for enhancing the mechanical performance of the manufactured parts.Integrating interlayer friction stir processing(FSP)into WAAM significantly enhances the quality of deposited materials.However,numerical simulation research focusing on elucidating the associated thermomechanical coupling mechanisms remains insufficient.A comprehensive numerical model was developed to simulate the thermomechanical coupling behavior in friction stir-assisted WAAM.The influence of post-deposition FSP on the coupled thermomechanical response of the WAAM process was analyzed quantitatively.Moreover,the residual stress distribution and deformation behavior under both single-layer and multilayer deposition conditions were investigated.Thermal analysis of different deposition layers in WAAM and friction stir-assisted WAAM was conducted.Results show that subsequent layer deposition induces partial remelting of the previously solidified layer,whereas FSP does not cause such remelting.Furthermore,thermal stress and deformation analysis confirm that interlayer FSP effectively mitigates residual stresses and distortion in WAAM components,thereby improving their structural integrity and mechanical properties.
基金financially supported by the National Natural Science Foundation of China(52130109)。
文摘Centrifugal casting of ductile iron pipe is a high-temperature,semi-continuous production process.However,conducting laboratory research on the solidification process of centrifugal casting of ductile iron pipe presents significant challenges.In this study,a novel research method was introduced for investigating the solidification process of ductile iron pipe,namely thermal simulation of ductile iron pipe.Comparative research was conducted on the microstructure and properties of the thermal simulation sample and the ductile iron pipe.The findings indicate that the thermal simulation sample and ductile iron pipe exhibit good heat transfer similarity and microstructure similarity.The difference of cooling rate between thermal simulation sample and ductile pipe is less than 0.24℃·s^(-1),and the difference of microstructure content of free cementite,ferrite,and pearlite is less than 5%.The tensile strength of annealed ductile iron pipe is 466 MPa,with an elongation of 16.1%and a Brinell hardness of 156.5 HBW.In comparison,the tensile strength of annealed thermal simulation sample is 482.0 MPa,with an elongation of 15.5%and a Brinell hardness of 159.0 HBW.These results suggest that the thermal simulation experimental research method is both scientific and feasible,offering an objective,reliable,and cost-effective approach to laboratory research on ductile iron pipe.
文摘BACKGROUND Orthopaedic surgical education has traditionally depended on the apprenticeship model of“see one,do one,teach one”.However,reduced operative exposure,stricter work-hour regulations,medicolegal constraints,and patient safety concerns have constrained its practicality.Simulation-based training has become a reliable,safe,and cost-efficient alternative.Dry lab techniques,especially virtual and augmented reality,make up 78%of current dry lab research,whereas wet labs still set the standard for anatomical realism.AIM To evaluate the effectiveness,limitations,and future directions of wet and dry lab simulation in orthopaedic training.METHODS A scoping review was carried out across four databases-PubMed,Cochrane Library,Web of Science,and EBSCOhost-up to 2025.Medical Subject Headings included:"Orthopaedic Education","Wet Lab","Dry Lab","Simulation Training","Virtual Reality",and"Surgical Procedure".Eligible studies focused on orthopaedic or spinal surgical education,employed wet or dry lab techniques,and assessed training effectiveness.Exclusion criteria consisted of non-English publications,abstracts only,non-orthopaedic research,and studies unrelated to simulation.Two reviewers independently screened titles,abstracts,and full texts,resolving discrepancies with a third reviewer.RESULTS From 1851 records,101 studies met inclusion:78 on dry labs,7 on wet labs,4 on both.Virtual reality(VR)simulations were most common,with AI increasingly used for feedback and assessment.Cadaveric training remains the gold standard for accuracy and tactile feedback,while dry labs-especially VR-offer scalability,lower cost(40%-60%savings in five studies),and accessibility for novices.Senior residents prefer wet labs for complex tasks;juniors favour dry labs for basics.Challenges include limited transferability data,lack of standard outcome metrics,and ethical concerns about cadaver use and AI assessment.CONCLUSION Wet and dry labs each have unique strengths in orthopaedic training.A hybrid approach combining both,supported by standardised assessments and outcome studies,is most effective.Future efforts should aim for uniform reporting,integrating new technologies,and policy support for hybrid curricula to enhance skills and patient care.
基金supported by the National Key R&D Program of China[grant number 2023YFC3008004]。
文摘This study introduces a new ocean surface friction velocity scheme and a modified Thompson cloud microphysics parameterization scheme into the CMA-TYM model.The impact of these two parameterization schemes on the prediction of the movement track and intensity of Typhoon Kompasu in 2021 is examined.Additionally,the possible reasons for their effects on tropical cyclone(TC)intensity prediction are analyzed.Statistical results show that both parameterization schemes improve the predictions of Typhoon Kompasu’s track and intensity.The influence on track prediction becomes evident after 60 h of model integration,while the significant positive impact on intensity prediction is observed after 66 h.Further analysis reveals that these two schemes affect the timing and magnitude of extreme TC intensity values by influencing the evolution of the TC’s warm-core structure.
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%.
基金Supported by the National Natural Science Foundation of China under Grant No.51975138the High-Tech Ship Scientific Research Project from the Ministry of Industry and Information Technology under Grant No.CJ05N20the National Defense Basic Research Project under Grant No.JCKY2023604C006.
文摘Marine thin plates are susceptible to welding deformation owing to their low structural stiffness.Therefore,the efficient and accurate prediction of welding deformation is essential for improving welding quality.The traditional thermal elastic-plastic finite element method(TEP-FEM)can accurately predict welding deformation.However,its efficiency is low because of the complex nonlinear transient computation,making it difficult to meet the needs of rapid engineering evaluation.To address this challenge,this study proposes an efficient prediction method for welding deformation in marine thin plate butt welds.This method is based on the coupled temperature gradient-thermal strain method(TG-TSM)that integrates inherent strain theory with a shell element finite element model.The proposed method first extracts the distribution pattern and characteristic value of welding-induced inherent strain through TEP-FEM analysis.This strain is then converted into the equivalent thermal load applied to the shell element model for rapid computation.The proposed method-particularly,the gradual temperature gradient-thermal strain method(GTG-TSM)-achieved improved computational efficiency and consistent precision.Furthermore,the proposed method required much less computation time than the traditional TEP-FEM.Thus,this study lays the foundation for future prediction of welding deformation in more complex marine thin plates.
基金National Natural Science Foundation under Grant Nos.51179093,91215301 and 41274106the Specialized Research Fund for the Doctoral Program of Higher Education under Grant No.20130002110032Tsinghua University Initiative Scientific Research Program under Grant No.20131089285
文摘A solution scheme is proposed in this paper for an existing RTDHT system to simulate large-scale finite element （FE） numerical substructures. The analysis of the FE numerical substructure is split into response analysis and signal generation tasks, and executed in two different target computers in real-time. One target computer implements the response analysis task, wherein a large time-step is used to solve the FE substructure, and another target computer implements the signal generation task, wherein an interpolation program is used to generate control signals in a small time-step to meet the input demand of the controller. By using this strategy, the scale of the FE numerical substructure simulation may be increased significantly. The proposed scheme is initially verified by two FE numerical substructure models with 98 and 1240 degrees of freedom （DOFs）. Thereafter, RTDHTs of a single frame-foundation structure are implemented where the foundation, considered as the numerical substructure, is simulated by the FE model with 1240 DOFs. Good agreements between the results of the RTDHT and those from the FE analysis in ABAQUS are obtained.
文摘We analyze a large-scale molecular dynamics simulation of work hardening in a model system of a ductile solid. With tensile loading, we observe emission of thousands of dislocations from two sharp cracks. The dislocations interact in a complex way, revealing three fundamental mechanisms of work-hardening in this ductile material. These are (1) dislocation cutting processes, jog formation and generation of trails of point defects; (2) activation of secondary slip systems by Frank-Read and cross-slip mechanisms; and (3) formation of sessile dislocations such as Lomer-Cottrell locks. We report the discovery of a new class of point defects referred to as trail of partial point defects, which could play an important role in situations when partial dislocations dominate plasticity. Another important result of the present work is the rediscovery of the Fleischer-mechanism of cross-slip of partial dislocations that was theoretically proposed more than 50 years ago, and is now, for the first time, confirmed by atomistic simulation. On the typical time scale of molecular dynamics simulations, the dislocations self-organize into a complex sessile defect topology. Our analysis illustrates numerous mechanisms formerly only conjectured in textbooks and observed indirectly in experiments. It is the first time that such a rich set of fundamental phenomena have been revealed in a single computer simulation, and its dynamical evolution has been studied. The present study exemplifies the simulation and analysis of the complex nonlinear dynamics of a many-particle system during failure using ultra-large scale computing.
基金supported by the National Natural Science Foundation of China (Grant No.11574244 for G.Y.G.)the XJTU Research Fund for AI Science (Grant No.2025YXYC011 for G.Y.G.)the Hong Kong Global STEM Professorship Scheme (for X.C.Z.)。
文摘Compared to the well-studied two-dimensional(2D)ferroelectricity,the appearance of 2D antiferroelectricity is much rarer,where local dipoles from the nonequivalent sublattices within 2D monolayers are oppositely oriented.Using NbOCl_(2) monolayer with competing ferroelectric(FE)and antiferroelectric(AFE)phases as a 2D material platform,we demonstrate the emergence of intrinsic antiferroelectricity in NbOCl_(2) monolayer under experimentally accessible shear strain,along with new functionality associated with electric field-induced AFE-to-FE phase transition.Specifically,the complex configuration space accommodating FE and AFE phases,polarization switching kinetics,and finite temperature thermodynamic properties of 2D NbOCl_(2) are all accurately predicted by large-scale molecular dynamics simulations based on deep learning interatomic potential model.Moreover,room temperature stable antiferroelectricity with low polarization switching barrier and one-dimensional collinear polarization arrangement is predicted in shear-deformed NbOCl_(2) monolayer.The transition from AFE to FE phase in 2D NbOCl_(2) can be triggered by a low critical electric field,leading to a double polarization–electric(P–E)loop with small hysteresis.A new type of optoelectronic device composed of AFE-NbOCl_(2) is proposed,enabling electric“writing”and nonlinear optical“reading”logical operation with fast operation speed and low power consumption.
文摘Analysis of the environmental and economic performance of fishing vessels has received limited attention compared with other ship types despite their notable contribution to global greenhouse gas(GHG)emissions.This study evaluates the carbon footprint(CF)and economic viability of a liquefied natural gas(LNG)-fueled fishing vessel,using real engine operation simulations to provide precise and dynamic evaluation of fuel consumption and GHG emissions.Operational profiles are obtained through the utilization of onboard monitoring systems,whereas engine performance is simulated using the 1D/0D AVL Boost^(TM)model.Life cycle assessment(LCA)is conducted to quantify the environmental impact,whereas life cycle cost assessment(LCCA)is performed to analyze the profitability of LNG as an alternative fuel.The potential impact of the future fuel price uncertainties is addressed using Monte Carlo simulations.The LCA findings indicate that LNG has the potential to reduce the CF of the vessel by 14%to 16%,in comparison to a diesel power system configuration that serves as the baseline scenario.The LCCA results further indicate that the total cost of an LNG-powered ship is lower by 9.5%-13.8%,depending on the share of LNG and pilot fuels.This finding highlights the potential of LNG to produce considerable environmental benefits while addressing economic challenges under diverse operational and fuel price conditions.
文摘With the purpose of making calculation more efficient in practical hydraulic simulations, an improved algorithm was proposed and was applied in the practical water distribution field. This methodology was developed by expanding the traditional loop-equation theory through utilization of the advantages of the graph theory in efficiency. The utilization of the spanning tree technique from graph theory makes the proposed algorithm efficient in calculation and simple to use for computer coding. The algorithms for topological generation and practical implementations are presented in detail in this paper. Through the application to a practical urban system, the consumption of the CPU time and computation memory were decreased while the accuracy was greatly enhanced compared with the present existing methods.
文摘hi this paper, the non-linear finite element method had been applied to calculate the thermal stress evolving process of the large-scale bearing roller during heating process of final heat treatment. It was found that two stress peaks appeared during heating process and the second stress peak was higher than the first. If the preheating time was elongated, the second stress peak was reduced distinctly. Therefore, the pre-heating time should be elongated suitably to ensure safety in the practical manufacture process.
基金financially supported by the National Natural Science Foundation of China (41390464, 41571130083, 41271288)
文摘Soil erosion on farmland is a critical environmental issue and the main source of sediment in the Yellow River, China. Thus, great efforts have been made to reduce runoff and soil loss by restoring vegetation on abandoned farmland. However, few studies have investigated runoff and soil loss from sloping farmland during crop growth season. The objective of this study was to investigate the effects of soil management on runoff and soil loss on sloping farmland during crop growth season. We tested different soybean growth stages (i.e., seedling stage (R1), initial blossoming stage (R2), full flowering stage (R3), pod bearing stage (R4), and initial filling stage (R5)) and soil management practice (one plot applied hoeing tillage (HT) before each rainfall event, whereas the other received no treatment (NH)) by applying simulated rainfall at an intensity of 80 mm/h. Results showed that runoff and soil loss both decreased and infiltration amount increased in successive soybean growth stages under both treatments. Compared with NH plot, there was less runoff and higher infiltration amount from HT plot. However, soil loss from HT plot was larger than that from NH plot in R1–R3, but lower in R4 and R5. In the early growth stages, hoeing tillage was effective for reducing runoff and enhancing rainfall infiltration. By contrast, hoeing tillage enhanced soil and water conservation during the late growth stages. The total soil loss from HT plot (509.0 g/m2) was 11.1% higher than that from NH plot (457.9 g/m2) in R1–R5. However, the infiltration amount from HT plot (313.9 mm) was 18.4% higher than that from NH plot (265.0 mm) and the total runoff volume from HT plot was 49.7% less than that from NH plot. These results indicated that crop vegetation can also act as a type of vegetation cover and play an important role on sloping farmland. Thus, adopting rational soil management in crop planting on sloping farmland can effectively reduce runoff and soil loss, as well as maximize rainwater infiltration during crop growth period.
基金supported by the National Natural Science Foundation of China (No.50671010)
文摘Three-dimensional normal grain growth was appropriately simulated using a Potts model Monte Carlo algorithm. The quasi-stationary grain size distribution obtained from simulation agreed well with the experimental result of pure iron. The Weibull function with a parameter β=2.77 and the Yu-Liu function with a parameter v =2.71 fit the quasi-stationary grain size distribution well. The grain volume distribution is a function that decreased exponentially with increasing grain volume. The distribution of boundary area of grains has a peak at S/〈S〉=0.5, where S is the boundary area of a grain and 〈S〉 is the mean boundary area of all grains in the system. The lognormal function fits the face number distribution well and the peak of the face number distribution is f=10. The mean radius off-faced grains is not proportional to the face number, but appears to be related by a curve convex upward. In the 2D cross-section, both the perimeter law and the Aboav-Weaire law are observed to hold.
文摘Objective:Simulation based training with training models is being increasingly used as a tool to help trainees mount the learning curve.However,validation studies of surgical simulators are often limited by small numbers.We aim to evaluate the feasibility of validating simulation-training tasks in laparoscopy and flexible ureteroscopy(FURS)rapidly at a large-scale conference setting for residents.Methods:Seventy-six urology residents from various Asian countries were assessed on their laparoscopic and FURS skills during the 14th Urological Association of Asia Congress 2016.Residents performed the peg transfer task from the fundamentals of laparoscopic surgery(FLS)and completed inspection of calyces and stone retrieval using a flexible ureteroscope in an en-dourological model.Each participant’s experience(no experience,1-30 or>30 procedures)in laparoscopy,rigid ureteroscopy(RURS)and FURS was self-reported.Results:Median time taken to complete the laparoscopic task decreased with increasing laparoscopic experience(209 s vs.177 s vs.145 s,p=0.008)whereas median time taken to complete the FURS tasks reduced with increasing FURS experience(405 s vs.250 s vs.163 s,p=0.003)but not with RURS experience(400.5 s vs.397 s vs.331 s,p=0.143),demonstrating construct validity.Positive educational impact of both tasks was high,with mean ratings of 4.16/5 and 4.10/5 respectively,demonstrating face validity.Conclusion:Our study demonstrates construct and face validities of laparoscopy and FURS simulation tasks among residents at a conference setting.Validation studies at a conference setting can be an effective avenue for evaluating simulation models and curriculum in the future.
