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
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
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
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
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
Vitrimers belong to a class of polymeric materials capable of bond exchange reactions,showing great promise for environmental protection and sustainable development.However,studies on the coupling mechanism between th...Vitrimers belong to a class of polymeric materials capable of bond exchange reactions,showing great promise for environmental protection and sustainable development.However,studies on the coupling mechanism between the bond exchange kinetics and segmental dynamics near the glass transition temperature(T_(g))remain scarce.Herein,we employed molecular dynamics simulations to investigate the dynamic heterogeneity of the segment motion and bond exchange in vitrimers.The simulation results revealed that the bond exchange energy barrier exerts a much stronger influence on the bond exchange kinetics than on the segmental dynamics.At lower temperatures,slower segmental relaxation further constraind the bond exchange rate.Additionally,increasing the bond exchange energy barrier markedly enhanced the dynamic heterogeneity of segment motion.A close correlation was observed between heterogeneity and bond exchange.This study elucidated the coupling mechanism between bond exchange and segmental dynamics at the molecular scale,thereby providing a theoretical basis for designing vitrimer materials with tunable dynamic properties.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
The dynamics of secondary large-scale structures in electron-temperature-gradient （ETG） turbulence is investigated based on gyrofluid simulations in sheared slab geometry. It is found that structural bifurcation to ...The dynamics of secondary large-scale structures in electron-temperature-gradient （ETG） turbulence is investigated based on gyrofluid simulations in sheared slab geometry. It is found that structural bifurcation to zonal flow dominated or streamer-like states depends on the spectral anisotropy of turbulent ETG fluctuation, which is governed by the magnetic shear. The turbulent electron transport is suppressed by enhanced zonal flows. However, it is still low even if the streamer is formed in ETG turbulence with strong shears. It is shown that the low transport may be related to the secondary excitation of poloidal long-wavelength mode due to the beat wave of the most unstable components or a modulation instability. This large-scale structure with a low frequency and a long wavelength may saturate, or at least contribute to the saturation of ETG fluctuations through a poloidal mode coupling. The result suggests a low fluctuation level in ETG turbulence.展开更多
The Regional Atmospheric Modeling System （RAMS）, which is a non-hydrostatic numerical model, has been used to investigate the impact of terrain shape and large-scale forcing on the Antarctic surface-wind regime, foc...The Regional Atmospheric Modeling System （RAMS）, which is a non-hydrostatic numerical model, has been used to investigate the impact of terrain shape and large-scale forcing on the Antarctic surface-wind regime, focusing on their roles in establishing favorable flow conditions for the formation of katabatic flow jumps. A series of quasi-2D numerical simulations were conducted over idealized slopes representing the slopes of Antarctica during austral winter conditions. Results indicate that the steepness and variations of the underlying slope play a role in the evolution of near-surface flows and thus the formation of katabatic flow jumps. However, large-scale forcing has a more noticeable effect on the occurrence of this small-scale phenomenon by establishing essential upstream and downstream flow conditions, including the upstream supercritical flow, the less stably stratified or unstable layer above the cold katabatic layer, as well as the cold-air pool located near the foot of the slope through an interaction with the underlying topography. Thus, the areas with steep and abrupt change in slopes, e.g. near the coastal areas of the eastern Antarctic, are preferred locations for the occurrence of katabatic flow jumps, especially under supporting synoptic conditions.展开更多
The widespread utilisation of tunnel boring machines(TBMs)in underground construction engineering requires a detailed investigation of the cutter-rock interaction.In this paper,we conduct a series of largescale standi...The widespread utilisation of tunnel boring machines(TBMs)in underground construction engineering requires a detailed investigation of the cutter-rock interaction.In this paper,we conduct a series of largescale standing rotary cutting tests on granite in conjunction with high-fidelity numerical simulations based on a particle-type discrete element method(DEM)to explore the effects of key cutting parameters on the TBM cutter performance and the distribution of cutter-rock contact stresses.The assessment results of cutter performance obtained from the cutting tests and numerical simulations reveal similar dependencies on the key cutting parameters.More specifically,the normal and rolling forces exhibit a positive correlation with penetration but are slightly influenced by the cutting radius.In contrast,the side force decreases as the cutting radius increases.Additionally,the side force shows a positive relationship with the penetration for smaller cutting radii but tends to become negative as the cutting radius increases.The cutter's relative effectiveness in rock breaking is significantly impacted by the penetration but shows little dependency on the cutting radius.Consequently,an optimal penetration is identified,leading to a low boreability index and specific energy.A combined Hertz-Weibull function is developed to fit the cutter-rock contact stress distribution obtained in DEM simulations,whereby an improved CSM(Colorado School of Mines)model is proposed by replacing the original monotonic cutting force distribution with this combined Hertz-Weibull model.The proposed model outperforms the original CSM model as demonstrated by a comparison of the estimated cutting forces with those from the tests/simulations.The findings from this work that advance our understanding of TBM cutter performance have important implications for improving the efficiency and reliability of TBM tunnelling in granite.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
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
1.Introduction Climate change mitigation pathways aimed at limiting global anthropogenic carbon dioxide(CO_(2))emissions while striving to constrain the global temperature increase to below 2℃—as outlined by the Int...1.Introduction Climate change mitigation pathways aimed at limiting global anthropogenic carbon dioxide(CO_(2))emissions while striving to constrain the global temperature increase to below 2℃—as outlined by the Intergovernmental Panel on Climate Change(IPCC)—consistently predict the widespread implementation of CO_(2)geological storage on a global scale.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
The recent upsurge in metro construction emphasizes the necessity of understanding the mechanical performance of metro shield tunnel subjected to the influence of ground fissures.In this study,a largescale experiment,...The recent upsurge in metro construction emphasizes the necessity of understanding the mechanical performance of metro shield tunnel subjected to the influence of ground fissures.In this study,a largescale experiment,in combination with numerical simulation,was conducted to investigate the influence of ground fissures on a metro shield tunnel.The results indicate that the lining contact pressure at the vault increases in the hanging wall while decreases in the footwall,resulting in a two-dimensional stress state of vertical shear and axial tension-compression,and simultaneous vertical dislocation and axial tilt for the segments around the ground fissure.In addition,the damage to curved bolts includes tensile yield,flexural yield,and shear twist,leading to obvious concrete lining damage,particularly at the vault,arch bottom,and hance,indicating that the joints in these positions are weak areas.The shield tunnel orthogonal to the ground fissure ultimately experiences shear failure,suggesting that the maximum actual dislocation of ground fissure that the structure can withstand is approximately 20 cm,and five segment rings in the hanging wall and six segment rings in the footwall also need to be reinforced.This study could provide a reference for metro design in ground fissure sites.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
Based on the analysis of typical lacustrine shale oil zones in China and their geological characteristics,this study elucidates the fundamental differences between the enrichment patterns of shale oil sweet spots and ...Based on the analysis of typical lacustrine shale oil zones in China and their geological characteristics,this study elucidates the fundamental differences between the enrichment patterns of shale oil sweet spots and conventional oil and gas.The key parameters and evaluation methods for assessing the large-scale production potential of lacustrine shale oil are proposed.The results show that shale oil is a petroleum resource that exists in organic-rich shale formations,in other words,it is preserved in its source bed,following a different process of generation-accumulation-enrichment from conventional oil and gas.Thus,the concept of“reservoir”seems to be inapplicable to shale oil.In China,lacustrine shale oil is distributed widely,but the geological characteristics and sweet spots enrichment patterns of shale oil vary significantly in lacustrine basins where the water environment and the tectonic evolution and diagenetic transformation frameworks are distinct.The core of the evaluation of lacustrine shale oil is“sweet spot volume”.The key factors for evaluating the large-scale production of continental shale oil are the oil storage capacity,oil-bearing capacity and oil producing capacity.The key parameters for evaluating these capacities are total porosity,oil content,and free oil content,respectively.It is recommended to determine the total porosity of shale by combining helium porosity measurement with nuclear magnetic resonance(NMR)method,the oil content of key layers by using organic solvent extraction,NMR method and high pressure mercury intrusion methods,and the free oil content by using NMR fluid distribution secondary spectral stripping decomposition and logging.The research results contribute supplemental insights on continental shale oil deliverability in China,and provide a scientific basis for the rapid exploration and large-scale production of lacustrine shale oil.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 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 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(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 Natural Science Foundation of China(Nos.52173020 and 52573023)。
文摘Vitrimers belong to a class of polymeric materials capable of bond exchange reactions,showing great promise for environmental protection and sustainable development.However,studies on the coupling mechanism between the bond exchange kinetics and segmental dynamics near the glass transition temperature(T_(g))remain scarce.Herein,we employed molecular dynamics simulations to investigate the dynamic heterogeneity of the segment motion and bond exchange in vitrimers.The simulation results revealed that the bond exchange energy barrier exerts a much stronger influence on the bond exchange kinetics than on the segmental dynamics.At lower temperatures,slower segmental relaxation further constraind the bond exchange rate.Additionally,increasing the bond exchange energy barrier markedly enhanced the dynamic heterogeneity of segment motion.A close correlation was observed between heterogeneity and bond exchange.This study elucidated the coupling mechanism between bond exchange and segmental dynamics at the molecular scale,thereby providing a theoretical basis for designing vitrimer materials with tunable dynamic properties.
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.
基金supported in part by the National Natural Science Foundation of China(Nos.10135020 and 10575032)
文摘The dynamics of secondary large-scale structures in electron-temperature-gradient （ETG） turbulence is investigated based on gyrofluid simulations in sheared slab geometry. It is found that structural bifurcation to zonal flow dominated or streamer-like states depends on the spectral anisotropy of turbulent ETG fluctuation, which is governed by the magnetic shear. The turbulent electron transport is suppressed by enhanced zonal flows. However, it is still low even if the streamer is formed in ETG turbulence with strong shears. It is shown that the low transport may be related to the secondary excitation of poloidal long-wavelength mode due to the beat wave of the most unstable components or a modulation instability. This large-scale structure with a low frequency and a long wavelength may saturate, or at least contribute to the saturation of ETG fluctuations through a poloidal mode coupling. The result suggests a low fluctuation level in ETG turbulence.
文摘The Regional Atmospheric Modeling System （RAMS）, which is a non-hydrostatic numerical model, has been used to investigate the impact of terrain shape and large-scale forcing on the Antarctic surface-wind regime, focusing on their roles in establishing favorable flow conditions for the formation of katabatic flow jumps. A series of quasi-2D numerical simulations were conducted over idealized slopes representing the slopes of Antarctica during austral winter conditions. Results indicate that the steepness and variations of the underlying slope play a role in the evolution of near-surface flows and thus the formation of katabatic flow jumps. However, large-scale forcing has a more noticeable effect on the occurrence of this small-scale phenomenon by establishing essential upstream and downstream flow conditions, including the upstream supercritical flow, the less stably stratified or unstable layer above the cold katabatic layer, as well as the cold-air pool located near the foot of the slope through an interaction with the underlying topography. Thus, the areas with steep and abrupt change in slopes, e.g. near the coastal areas of the eastern Antarctic, are preferred locations for the occurrence of katabatic flow jumps, especially under supporting synoptic conditions.
基金supported by the National Natural Science Foundation of China(Grant Nos.52278407 and 52378407)the China Postdoctoral Science Foundation(Grant No.2023M732670)the support by the Postdoctoral Fellowship Program of China Postdoctoral Science Foundation.
文摘The widespread utilisation of tunnel boring machines(TBMs)in underground construction engineering requires a detailed investigation of the cutter-rock interaction.In this paper,we conduct a series of largescale standing rotary cutting tests on granite in conjunction with high-fidelity numerical simulations based on a particle-type discrete element method(DEM)to explore the effects of key cutting parameters on the TBM cutter performance and the distribution of cutter-rock contact stresses.The assessment results of cutter performance obtained from the cutting tests and numerical simulations reveal similar dependencies on the key cutting parameters.More specifically,the normal and rolling forces exhibit a positive correlation with penetration but are slightly influenced by the cutting radius.In contrast,the side force decreases as the cutting radius increases.Additionally,the side force shows a positive relationship with the penetration for smaller cutting radii but tends to become negative as the cutting radius increases.The cutter's relative effectiveness in rock breaking is significantly impacted by the penetration but shows little dependency on the cutting radius.Consequently,an optimal penetration is identified,leading to a low boreability index and specific energy.A combined Hertz-Weibull function is developed to fit the cutter-rock contact stress distribution obtained in DEM simulations,whereby an improved CSM(Colorado School of Mines)model is proposed by replacing the original monotonic cutting force distribution with this combined Hertz-Weibull model.The proposed model outperforms the original CSM model as demonstrated by a comparison of the estimated cutting forces with those from the tests/simulations.The findings from this work that advance our understanding of TBM cutter performance have important implications for improving the efficiency and reliability of TBM tunnelling in granite.
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.
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.
基金supported by the National Key Research and Development Program of China(2022YFE0206700)。
文摘1.Introduction Climate change mitigation pathways aimed at limiting global anthropogenic carbon dioxide(CO_(2))emissions while striving to constrain the global temperature increase to below 2℃—as outlined by the Intergovernmental Panel on Climate Change(IPCC)—consistently predict the widespread implementation of CO_(2)geological storage on a global scale.
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 Key Research&Development Program of China(Grant No.2023YFC3008404)the Key Laboratory of Earth Fissures Geological Disaster,Ministry of Natural Resources,China(Grant Nos.EFGD20240609 and EFGD20240610).
文摘The recent upsurge in metro construction emphasizes the necessity of understanding the mechanical performance of metro shield tunnel subjected to the influence of ground fissures.In this study,a largescale experiment,in combination with numerical simulation,was conducted to investigate the influence of ground fissures on a metro shield tunnel.The results indicate that the lining contact pressure at the vault increases in the hanging wall while decreases in the footwall,resulting in a two-dimensional stress state of vertical shear and axial tension-compression,and simultaneous vertical dislocation and axial tilt for the segments around the ground fissure.In addition,the damage to curved bolts includes tensile yield,flexural yield,and shear twist,leading to obvious concrete lining damage,particularly at the vault,arch bottom,and hance,indicating that the joints in these positions are weak areas.The shield tunnel orthogonal to the ground fissure ultimately experiences shear failure,suggesting that the maximum actual dislocation of ground fissure that the structure can withstand is approximately 20 cm,and five segment rings in the hanging wall and six segment rings in the footwall also need to be reinforced.This study could provide a reference for metro design in ground fissure sites.
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.
基金Supported by the National Key R&D Program of China(2024YFE0114000)Science and Technology Project of China National Petroleum Corporation(2024DJ8702).
文摘Based on the analysis of typical lacustrine shale oil zones in China and their geological characteristics,this study elucidates the fundamental differences between the enrichment patterns of shale oil sweet spots and conventional oil and gas.The key parameters and evaluation methods for assessing the large-scale production potential of lacustrine shale oil are proposed.The results show that shale oil is a petroleum resource that exists in organic-rich shale formations,in other words,it is preserved in its source bed,following a different process of generation-accumulation-enrichment from conventional oil and gas.Thus,the concept of“reservoir”seems to be inapplicable to shale oil.In China,lacustrine shale oil is distributed widely,but the geological characteristics and sweet spots enrichment patterns of shale oil vary significantly in lacustrine basins where the water environment and the tectonic evolution and diagenetic transformation frameworks are distinct.The core of the evaluation of lacustrine shale oil is“sweet spot volume”.The key factors for evaluating the large-scale production of continental shale oil are the oil storage capacity,oil-bearing capacity and oil producing capacity.The key parameters for evaluating these capacities are total porosity,oil content,and free oil content,respectively.It is recommended to determine the total porosity of shale by combining helium porosity measurement with nuclear magnetic resonance(NMR)method,the oil content of key layers by using organic solvent extraction,NMR method and high pressure mercury intrusion methods,and the free oil content by using NMR fluid distribution secondary spectral stripping decomposition and logging.The research results contribute supplemental insights on continental shale oil deliverability in China,and provide a scientific basis for the rapid exploration and large-scale production of lacustrine shale oil.
