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 emerging two-dimensional(2D)membranes offer a promising way to improve the water desalination performance of traditional membranes.MXene/graphene oxide(GO) composite membrane are known for their high separation pe...The emerging two-dimensional(2D)membranes offer a promising way to improve the water desalination performance of traditional membranes.MXene/graphene oxide(GO) composite membrane are known for their high separation performance and structural stability.In this study,molecular simulations are performed to investigate the desalination performance of the 2D MXene/GO membrane.The results reveal that the surface of the MXene nanosheet could induce the formation of ordered water structures,thereby accelerating the water transport in the 2D membrane.The higher rejection rate would be found in MXene/GO membrane with a larger GO oxidation degree owing to the sterichindrance effect induced by the functional groups on the GO surface.Overall,the MXene/GO(20) membrane with the interlayer spacing of 0.9 nm shows the highest water permeability(37.22×10^(-7)L·m^(-1)·h^(-1)·bar^(-1),1 bar=0.1 MPa)and a salt rejection of 100%.The results could provide theoretical insights for developing 2D membranes for water desalination.展开更多
Effective isolation between the cement sheath and the sandstone is crucial for the development and production of oil and gas wells in sandstone formations.In this study,a cement-sandstone composite(CSC)was prepared,an...Effective isolation between the cement sheath and the sandstone is crucial for the development and production of oil and gas wells in sandstone formations.In this study,a cement-sandstone composite(CSC)was prepared,and based onμ-CT three-dimensional reconstruction imaging and finite element analysis(FEA)techniques,the stress distribution and potential failure mechanism at the cement-sandstone bonding interface under axial loading were analyzed.The key findings are as follows:(1)stress concentrations are highly likely to form at the gap between the cement and sandstone interface and around interfacial voids,with Von Mises stress reaching critical levels of 18.0-20.0 MPa at these locations,significantly exceeding the stress magnitudes in well-bonded regions;(2)the phenomenon of local stress concentration driven by interfacial defects can be identified as the main basis for predicting damage location in interfacial debonding and continuous shear under axial load;(3)ensuring tight cementation at the cement-sandstone interface and minimizing interfacial voids are paramount for preventing stress-induced failure;(4)the critical Von Mises stress value of 20 MPa at the interface defect can be used as a benchmark for material selection and designed to ensure long-term integrity in oil and gas well applications subjected to similar axial loads.These findings contribute to a more accurate understanding of the failure mechanism of the cement-sandstone interface and to the precise design of material properties,thereby ensuring the long-term integrity of oil and gas well applications subjected to similar axial loads.展开更多
As a renewable energy source,the thermal conversion of poultry manure,is a promising waste treatment solution that can generate circular economic outputs such as energy and reduce greenhouse gas emissions.Currently,pr...As a renewable energy source,the thermal conversion of poultry manure,is a promising waste treatment solution that can generate circular economic outputs such as energy and reduce greenhouse gas emissions.Currently,pressurized gasification of poultry manure is still a novel research field,especially when combined with a novel technological route of oxy-fuel gasification.Oxy-fuel gasification is a newly proposed and promising gasification technology for power generation that facilitates future carbon capture and storage.In this work,based on a commercially operated industrial-scale chicken manure gasification power plant in Singapore,we presented an interesting first exploration of the coupled pressurization technology for oxy-fuel gasification of poultry manure using CFD numerical simulation,analyzed the effects of pressure and oxygen enrichment concentration as well as the coupling mechanism between them,and discussed the conversion and emission of nitrogen-and sulfur-containing pollutants.The results indicate that under oxy-fuel gasification condition(Oxy-30,i.e.,30%O_(2)/70%CO_(2)),as the pressure increases from 0.1 to 0.5 MPa,the CO concentration in the syngas increases slightly,the H_(2)concentration increases to approximately 25%,and the CH4 concentration(less than 1%)decreases,resulting in an increase in the calorific value of syngas from 5.2 to 5.6 MJ·m^(-3).Compared to atmospheric pressure conditions,a relatively higher oxygen-enriched concentration interval(Oxy-40 to Oxy-50)under pressurized conditions is advantageous for autothermal gasification.Pressurization increases NO precursors production and also promotes homogeneous and heterogeneous reduction of NO,and provides favorable conditions for self-desulfurization.This work offers reference for the realization of a highly efficient and low-energy-consumption thermochemical treatment of livestock manure coupled with negative carbon emission technology.展开更多
A modified three-dimensional turbulence parameterization scheme,implemented by replacing the conventional eddydiffusivity formulation with the H-gradient model,has shown good performance in representing the subgrid-sc...A modified three-dimensional turbulence parameterization scheme,implemented by replacing the conventional eddydiffusivity formulation with the H-gradient model,has shown good performance in representing the subgrid-scale(SGS)turbulent fluxes associated with convective clouds in idealized tropical cyclone(TC)simulations.To evaluate the capability of the modified scheme in simulating real TCs,two sets of simulations of TC Soudelor(2015),one with the modified scheme and the other with the original scheme,are conducted.Comparisons with observations and coarse-grained results from large eddy simulation benchmarks demonstrate that the modified scheme improves the forecasting of the intensity and structure,as well as the SGS turbulent fluxes of Soudelor.Using the modified turbulence scheme,a TC with stronger intensity,smaller size,a shallower but stronger inflow layer,and a more intense but less inclined convective updraft is simulated.The rapid intensification process and secondary eyewall features can also be captured better by the modified scheme.By analyzing the mechanism by which turbulent transport impacts the intensity and structure of TCs,it is shown that accurately representing the turbulent transport associated with convective clouds above the planetary boundary layer helps to initiate the TC spin-up process.展开更多
Simulating U(1) quantum gauge theories with spatial dimensions greater than one is of great physical significance. Here we propose a simple realization of U(1) gauge theory with Rydberg and Rydberg-dressed atom arrays...Simulating U(1) quantum gauge theories with spatial dimensions greater than one is of great physical significance. Here we propose a simple realization of U(1) gauge theory with Rydberg and Rydberg-dressed atom arrays. Within the experimentally accessible range, we find that the various aspects of the U(1) gauge theory can be well simulated, such as the emergence of topological sectors, incommensurability, and the Rokhsar–Kivelson point that hosts deconfined charge excitations and degenerate topological sectors. Our proposal is promising to implement experimentally and exhibits pronounced quantum dynamics.展开更多
A two-dimensional Reynolds-averaged Navier-Stokes solver is applied to analyze the aerodynamic behavior of the Shock/Boundary-Layer interaction of rocket with a boosted The K-ε turbulence model and a finite volume m...A two-dimensional Reynolds-averaged Navier-Stokes solver is applied to analyze the aerodynamic behavior of the Shock/Boundary-Layer interaction of rocket with a boosted The K-ε turbulence model and a finite volume method in a unstructured body-fitted curvilinear coordinates have been used. The results indicate that the separation and the reattachment occur in the Boundary-Layer of the main rocket because of the shock interaction. The shape of the booster nose effects the flow field obviously. In the case of the hemisphere booster nose the pressure has complicate distributions and the separation is very clear. The distance between the booster and main rocket has the evident effect on the flow field. If the distance is smaller the pressure coefficient is bigger the separation zone even the separation bubble occurs.展开更多
AIGaN/GaN HEMTs are investigated by numerical simulation from the self-consistent solution of Schr6dinger-Poisson-hydrodynamic （HD） systems. The influences of polarization charge and quantum effects are considered i...AIGaN/GaN HEMTs are investigated by numerical simulation from the self-consistent solution of Schr6dinger-Poisson-hydrodynamic （HD） systems. The influences of polarization charge and quantum effects are considered in this model. Then the two-dimensional conduction band and electron distribution, electron temperature characteristics, Id versus Vd and Id versus Vg, transfer characteristics and transconductance curves are obtained. Corresponding analysis and discussion based on the simulation results are subsequently given.展开更多
In addition to being driven by tidal winds,the sporadic E(Es)layers are modulated by gravity waves(GWs),although the effects are not yet comprehensively understood.In this article,we discuss the effects of mesoscale G...In addition to being driven by tidal winds,the sporadic E(Es)layers are modulated by gravity waves(GWs),although the effects are not yet comprehensively understood.In this article,we discuss the effects of mesoscale GWs on the Es layers determined by using a newly developed model,MISE-1D(one-dimensional Model of Ionospheric Sporadic E),with low numerical dissipation and high resolution.Driven by the wind fields resolved by the high-resolution version of the Whole Atmosphere Community Climate Model with thermosphere and ionosphere extension(WACCM-X),the MISE-1D simulation revealed that GWs significantly influence the evolution of the Es layer above 100 km but have a very limited effect at lower altitudes.The effects of GWs are diverse and complex,generally including the generation of fluctuating wavelike structures on the Es layer with frequencies similar to those of the GWs.The mesoscale GWs can also cause increases in the density of Es layers,or they can disperse or diffuse the Es layers and increase their thickness.In addition,the presence of GWs is a key factor in sustaining the Es layers in some cases.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
The F_(1)-ATPase and V_(1)-ATPase are rotary biomotors.Alignment of their amino acid sequences,which originate from bovine heart mitochondria(1BMF)and Enterococcus hirae(3VR6),respectively,demonstrates that the segmen...The F_(1)-ATPase and V_(1)-ATPase are rotary biomotors.Alignment of their amino acid sequences,which originate from bovine heart mitochondria(1BMF)and Enterococcus hirae(3VR6),respectively,demonstrates that the segment forming the ATP catalytic pocket is highly conserved.Single-molecule experiments,however,have revealed subtle differences in efficiency between the F_(1) and V_(1) motors.Here,we perform both atomistic and coarse-grained molecular dynamics simulations to investigate the mechanochemical coupling and coordination in F_(1) and V_(1) ATPase.Our results show that the correlation between conformational changes in F_(1) is stronger than that in V_(1),indicating that the mechanochemical coupling in F_(1) is tighter than in V_(1).Moreover,the unidirectional rotation of F_(1) is more processive than that of V_(1),which accounts for the higher efficiency observed in F_(1) and explains the occasional backward steps detected in single-molecule experiments on V_(1).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
Owing to their global search capabilities and gradient-free operation,metaheuristic algorithms are widely applied to a wide range of optimization problems.However,their computational demands become prohibitive when ta...Owing to their global search capabilities and gradient-free operation,metaheuristic algorithms are widely applied to a wide range of optimization problems.However,their computational demands become prohibitive when tackling high-dimensional optimization challenges.To effectively address these challenges,this study introduces cooperative metaheuristics integrating dynamic dimension reduction(DR).Building upon particle swarm optimization(PSO)and differential evolution(DE),the proposed cooperative methods C-PSO and C-DE are developed.In the proposed methods,the modified principal components analysis(PCA)is utilized to reduce the dimension of design variables,thereby decreasing computational costs.The dynamic DR strategy implements periodic execution of modified PCA after a fixed number of iterations,resulting in the important dimensions being dynamically identified.Compared with the static one,the dynamic DR strategy can achieve precise identification of important dimensions,thereby enabling accelerated convergence toward optimal solutions.Furthermore,the influence of cumulative contribution rate thresholds on optimization problems with different dimensions is investigated.Metaheuristic algorithms(PSO,DE)and cooperative metaheuristics(C-PSO,C-DE)are examined by 15 benchmark functions and two engineering design problems(speed reducer and composite pressure vessel).Comparative results demonstrate that the cooperative methods achieve significantly superior performance compared to standard methods in both solution accuracy and computational efficiency.Compared to standard metaheuristic algorithms,cooperative metaheuristics achieve a reduction in computational cost of at least 40%.The cooperative metaheuristics can be effectively used to tackle both high-dimensional unconstrained and constrained optimization problems.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
We investigate the effects of projectile material on high-speed penetration/perforation of Inconel 718 alloy(IN718)plates.High-speed ballistic impact tests are conducted on 2 mm-thickness IN718 plates with 5-mm-diamet...We investigate the effects of projectile material on high-speed penetration/perforation of Inconel 718 alloy(IN718)plates.High-speed ballistic impact tests are conducted on 2 mm-thickness IN718 plates with 5-mm-diameter stainless steel 304(SS304),Ti alloy TC4,and Al alloy AA1060 spherical projectiles.The impact processes are captured with high-speed photography.Optical and scanning electron microscopy and laser scan are conducted on recovered projectiles and targets.Finite element models of the ballistic impact are established based on the coupled Eulerian-Lagrangian algorithm with the Johnson-Cook constitutive model and failure criterion,and can well reproduce the experimental results.The experimental and simulated data related to projectile dynamics,and the geometries of postmortem projectiles and bullet holes are analyzed with phenomenological models.Projectile velocity evolution can be described with hydrodynamic models of penetration.Dimensional analysis reveals a universal relationship between the bullet hole expansion coefficient and the normalized dynamic pressure,regardless of the projectile material.However,the projectile material does affect projectile deformation,bullet hole size,and energy absorption of target.展开更多
In federated learning,backdoor attacks have become an important research topic with their wide application in processing sensitive datasets.Since federated learning detects or modifies local models through defense mec...In federated learning,backdoor attacks have become an important research topic with their wide application in processing sensitive datasets.Since federated learning detects or modifies local models through defense mechanisms during aggregation,it is difficult to conduct effective backdoor attacks.In addition,existing backdoor attack methods are faced with challenges,such as low backdoor accuracy,poor ability to evade anomaly detection,and unstable model training.To address these challenges,a method called adaptive simulation backdoor attack(ASBA)is proposed.Specifically,ASBA improves the stability of model training by manipulating the local training process and using an adaptive mechanism,the ability of the malicious model to evade anomaly detection by combing large simulation training and clipping,and the backdoor accuracy by introducing a stimulus model to amplify the impact of the backdoor in the global model.Extensive comparative experiments under five advanced defense scenarios show that ASBA can effectively evade anomaly detection and achieve high backdoor accuracy in the global model.Furthermore,it exhibits excellent stability and effectiveness after multiple rounds of attacks,outperforming state-of-the-art backdoor attack methods.展开更多
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 by the National Natural Science Foundation of China(22078251,21706197)the Open Project of Hubei Key Laboratory of Novel Reactor and Green Chemical Technology(NRG202407)+1 种基金the Ministry-of-Education,Key Laboratory for the Synthesis and Application of Organic Functional Molecules(KLSAOFM2511)the Graduate Innovative Fund of Wuhan Institute of Technology(CX2023024)。
文摘The emerging two-dimensional(2D)membranes offer a promising way to improve the water desalination performance of traditional membranes.MXene/graphene oxide(GO) composite membrane are known for their high separation performance and structural stability.In this study,molecular simulations are performed to investigate the desalination performance of the 2D MXene/GO membrane.The results reveal that the surface of the MXene nanosheet could induce the formation of ordered water structures,thereby accelerating the water transport in the 2D membrane.The higher rejection rate would be found in MXene/GO membrane with a larger GO oxidation degree owing to the sterichindrance effect induced by the functional groups on the GO surface.Overall,the MXene/GO(20) membrane with the interlayer spacing of 0.9 nm shows the highest water permeability(37.22×10^(-7)L·m^(-1)·h^(-1)·bar^(-1),1 bar=0.1 MPa)and a salt rejection of 100%.The results could provide theoretical insights for developing 2D membranes for water desalination.
基金supported by the National Natural Science Foundation of China(No.52274026)the National Key Research and Development Program(No.2022YFC2806504)the CNOOC Research Project(No.KJGG-2022-17-04 and NO.KJGG-2022-17-05).
文摘Effective isolation between the cement sheath and the sandstone is crucial for the development and production of oil and gas wells in sandstone formations.In this study,a cement-sandstone composite(CSC)was prepared,and based onμ-CT three-dimensional reconstruction imaging and finite element analysis(FEA)techniques,the stress distribution and potential failure mechanism at the cement-sandstone bonding interface under axial loading were analyzed.The key findings are as follows:(1)stress concentrations are highly likely to form at the gap between the cement and sandstone interface and around interfacial voids,with Von Mises stress reaching critical levels of 18.0-20.0 MPa at these locations,significantly exceeding the stress magnitudes in well-bonded regions;(2)the phenomenon of local stress concentration driven by interfacial defects can be identified as the main basis for predicting damage location in interfacial debonding and continuous shear under axial load;(3)ensuring tight cementation at the cement-sandstone interface and minimizing interfacial voids are paramount for preventing stress-induced failure;(4)the critical Von Mises stress value of 20 MPa at the interface defect can be used as a benchmark for material selection and designed to ensure long-term integrity in oil and gas well applications subjected to similar axial loads.These findings contribute to a more accurate understanding of the failure mechanism of the cement-sandstone interface and to the precise design of material properties,thereby ensuring the long-term integrity of oil and gas well applications subjected to similar axial loads.
基金supported by the National Natural Science Foundation of China(52306131)the Natural Science Foundation of Jiangsu Province(BK20230847)+2 种基金the Key Project of the National Natural Science Foundation of China(52336005)the Fundamental Research Funds for the Central Universities(2242024RCB0036)the Open Project Program of State Key Laboratory of Low-carbon Smart Coal-fired Power Generation and Ultra-clean Emission(D2024FK156).
文摘As a renewable energy source,the thermal conversion of poultry manure,is a promising waste treatment solution that can generate circular economic outputs such as energy and reduce greenhouse gas emissions.Currently,pressurized gasification of poultry manure is still a novel research field,especially when combined with a novel technological route of oxy-fuel gasification.Oxy-fuel gasification is a newly proposed and promising gasification technology for power generation that facilitates future carbon capture and storage.In this work,based on a commercially operated industrial-scale chicken manure gasification power plant in Singapore,we presented an interesting first exploration of the coupled pressurization technology for oxy-fuel gasification of poultry manure using CFD numerical simulation,analyzed the effects of pressure and oxygen enrichment concentration as well as the coupling mechanism between them,and discussed the conversion and emission of nitrogen-and sulfur-containing pollutants.The results indicate that under oxy-fuel gasification condition(Oxy-30,i.e.,30%O_(2)/70%CO_(2)),as the pressure increases from 0.1 to 0.5 MPa,the CO concentration in the syngas increases slightly,the H_(2)concentration increases to approximately 25%,and the CH4 concentration(less than 1%)decreases,resulting in an increase in the calorific value of syngas from 5.2 to 5.6 MJ·m^(-3).Compared to atmospheric pressure conditions,a relatively higher oxygen-enriched concentration interval(Oxy-40 to Oxy-50)under pressurized conditions is advantageous for autothermal gasification.Pressurization increases NO precursors production and also promotes homogeneous and heterogeneous reduction of NO,and provides favorable conditions for self-desulfurization.This work offers reference for the realization of a highly efficient and low-energy-consumption thermochemical treatment of livestock manure coupled with negative carbon emission technology.
基金supported by the National Key Research and Development Program of China(Grant No.2021YFC3000803)the National Natural Science Foundation of China(Grant Nos.42375149,41975133 and 42205070)the Shanghai Pujiang Program(Grant No.22PJ1415900)。
文摘A modified three-dimensional turbulence parameterization scheme,implemented by replacing the conventional eddydiffusivity formulation with the H-gradient model,has shown good performance in representing the subgrid-scale(SGS)turbulent fluxes associated with convective clouds in idealized tropical cyclone(TC)simulations.To evaluate the capability of the modified scheme in simulating real TCs,two sets of simulations of TC Soudelor(2015),one with the modified scheme and the other with the original scheme,are conducted.Comparisons with observations and coarse-grained results from large eddy simulation benchmarks demonstrate that the modified scheme improves the forecasting of the intensity and structure,as well as the SGS turbulent fluxes of Soudelor.Using the modified turbulence scheme,a TC with stronger intensity,smaller size,a shallower but stronger inflow layer,and a more intense but less inclined convective updraft is simulated.The rapid intensification process and secondary eyewall features can also be captured better by the modified scheme.By analyzing the mechanism by which turbulent transport impacts the intensity and structure of TCs,it is shown that accurately representing the turbulent transport associated with convective clouds above the planetary boundary layer helps to initiate the TC spin-up process.
基金supported by the National Key Research and Development Program of China (Grant Nos. 2022YFA1404204 and 2022YFA1403700)the National Natural Science Foundation of China (Grant Nos. 12274086, 11534001 and 11925402)+5 种基金funding from the National Science Foundation of China (Grant Nos. 12274046, 11874094, 12147102, and 12347101)Chongqing Natural Science Foundation (Grant No. CSTB2022NSCQ-JQX0018)the Fundamental Research Funds for the Central Universities (Grant No. 2021CDJZYJH-003)Xiaomi Foundation/Xiaomi Young Talents Programthe supports of the start-up funding of Westlake Universitysupport from the Natural Sciences and Engineering Research Council of Canada (NSERC) through Discovery Grants。
文摘Simulating U(1) quantum gauge theories with spatial dimensions greater than one is of great physical significance. Here we propose a simple realization of U(1) gauge theory with Rydberg and Rydberg-dressed atom arrays. Within the experimentally accessible range, we find that the various aspects of the U(1) gauge theory can be well simulated, such as the emergence of topological sectors, incommensurability, and the Rokhsar–Kivelson point that hosts deconfined charge excitations and degenerate topological sectors. Our proposal is promising to implement experimentally and exhibits pronounced quantum dynamics.
文摘A two-dimensional Reynolds-averaged Navier-Stokes solver is applied to analyze the aerodynamic behavior of the Shock/Boundary-Layer interaction of rocket with a boosted The K-ε turbulence model and a finite volume method in a unstructured body-fitted curvilinear coordinates have been used. The results indicate that the separation and the reattachment occur in the Boundary-Layer of the main rocket because of the shock interaction. The shape of the booster nose effects the flow field obviously. In the case of the hemisphere booster nose the pressure has complicate distributions and the separation is very clear. The distance between the booster and main rocket has the evident effect on the flow field. If the distance is smaller the pressure coefficient is bigger the separation zone even the separation bubble occurs.
文摘AIGaN/GaN HEMTs are investigated by numerical simulation from the self-consistent solution of Schr6dinger-Poisson-hydrodynamic （HD） systems. The influences of polarization charge and quantum effects are considered in this model. Then the two-dimensional conduction band and electron distribution, electron temperature characteristics, Id versus Vd and Id versus Vg, transfer characteristics and transconductance curves are obtained. Corresponding analysis and discussion based on the simulation results are subsequently given.
基金supported by the Project of Stable Support for Youth Teams in Basic Research Field,Chinese Academy of Sciences(CASGrant No.YSBR-018)+2 种基金the B-type Strategic Priority Program of CAS(Grant No.XDB41000000)the National Natural Science Foundation of China(Grant No.42204165)the National Key Research and Development Program(Grant No.2022YFF0504400).
文摘In addition to being driven by tidal winds,the sporadic E(Es)layers are modulated by gravity waves(GWs),although the effects are not yet comprehensively understood.In this article,we discuss the effects of mesoscale GWs on the Es layers determined by using a newly developed model,MISE-1D(one-dimensional Model of Ionospheric Sporadic E),with low numerical dissipation and high resolution.Driven by the wind fields resolved by the high-resolution version of the Whole Atmosphere Community Climate Model with thermosphere and ionosphere extension(WACCM-X),the MISE-1D simulation revealed that GWs significantly influence the evolution of the Es layer above 100 km but have a very limited effect at lower altitudes.The effects of GWs are diverse and complex,generally including the generation of fluctuating wavelike structures on the Es layer with frequencies similar to those of the GWs.The mesoscale GWs can also cause increases in the density of Es layers,or they can disperse or diffuse the Es layers and increase their thickness.In addition,the presence of GWs is a key factor in sustaining the Es layers in some cases.
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supported by the National Natural Science Foundation of China(Grant Nos.22193032 and 32401033)the Research Fund of Wenzhou Institute,Chinese Academy of Sciences(Grant Nos.WIUCASQD2020009,WIUCASQD2023005,XSZD2024004,2021HZSY0061,and WIUCASICTP2022)。
文摘The F_(1)-ATPase and V_(1)-ATPase are rotary biomotors.Alignment of their amino acid sequences,which originate from bovine heart mitochondria(1BMF)and Enterococcus hirae(3VR6),respectively,demonstrates that the segment forming the ATP catalytic pocket is highly conserved.Single-molecule experiments,however,have revealed subtle differences in efficiency between the F_(1) and V_(1) motors.Here,we perform both atomistic and coarse-grained molecular dynamics simulations to investigate the mechanochemical coupling and coordination in F_(1) and V_(1) ATPase.Our results show that the correlation between conformational changes in F_(1) is stronger than that in V_(1),indicating that the mechanochemical coupling in F_(1) is tighter than in V_(1).Moreover,the unidirectional rotation of F_(1) is more processive than that of V_(1),which accounts for the higher efficiency observed in F_(1) and explains the occasional backward steps detected in single-molecule experiments on V_(1).
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funded by National Natural Science Foundation of China(Nos.12402142,11832013 and 11572134)Natural Science Foundation of Hubei Province(No.2024AFB235)+1 种基金Hubei Provincial Department of Education Science and Technology Research Project(No.Q20221714)the Opening Foundation of Hubei Key Laboratory of Digital Textile Equipment(Nos.DTL2023019 and DTL2022012).
文摘Owing to their global search capabilities and gradient-free operation,metaheuristic algorithms are widely applied to a wide range of optimization problems.However,their computational demands become prohibitive when tackling high-dimensional optimization challenges.To effectively address these challenges,this study introduces cooperative metaheuristics integrating dynamic dimension reduction(DR).Building upon particle swarm optimization(PSO)and differential evolution(DE),the proposed cooperative methods C-PSO and C-DE are developed.In the proposed methods,the modified principal components analysis(PCA)is utilized to reduce the dimension of design variables,thereby decreasing computational costs.The dynamic DR strategy implements periodic execution of modified PCA after a fixed number of iterations,resulting in the important dimensions being dynamically identified.Compared with the static one,the dynamic DR strategy can achieve precise identification of important dimensions,thereby enabling accelerated convergence toward optimal solutions.Furthermore,the influence of cumulative contribution rate thresholds on optimization problems with different dimensions is investigated.Metaheuristic algorithms(PSO,DE)and cooperative metaheuristics(C-PSO,C-DE)are examined by 15 benchmark functions and two engineering design problems(speed reducer and composite pressure vessel).Comparative results demonstrate that the cooperative methods achieve significantly superior performance compared to standard methods in both solution accuracy and computational efficiency.Compared to standard metaheuristic algorithms,cooperative metaheuristics achieve a reduction in computational cost of at least 40%.The cooperative metaheuristics can be effectively used to tackle both high-dimensional unconstrained and constrained optimization problems.
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 National Natural Science Foundation of China(No.12402465)Sichuan Science and Technology Program(No.2023NSFSC1284)。
文摘We investigate the effects of projectile material on high-speed penetration/perforation of Inconel 718 alloy(IN718)plates.High-speed ballistic impact tests are conducted on 2 mm-thickness IN718 plates with 5-mm-diameter stainless steel 304(SS304),Ti alloy TC4,and Al alloy AA1060 spherical projectiles.The impact processes are captured with high-speed photography.Optical and scanning electron microscopy and laser scan are conducted on recovered projectiles and targets.Finite element models of the ballistic impact are established based on the coupled Eulerian-Lagrangian algorithm with the Johnson-Cook constitutive model and failure criterion,and can well reproduce the experimental results.The experimental and simulated data related to projectile dynamics,and the geometries of postmortem projectiles and bullet holes are analyzed with phenomenological models.Projectile velocity evolution can be described with hydrodynamic models of penetration.Dimensional analysis reveals a universal relationship between the bullet hole expansion coefficient and the normalized dynamic pressure,regardless of the projectile material.However,the projectile material does affect projectile deformation,bullet hole size,and energy absorption of target.
文摘In federated learning,backdoor attacks have become an important research topic with their wide application in processing sensitive datasets.Since federated learning detects or modifies local models through defense mechanisms during aggregation,it is difficult to conduct effective backdoor attacks.In addition,existing backdoor attack methods are faced with challenges,such as low backdoor accuracy,poor ability to evade anomaly detection,and unstable model training.To address these challenges,a method called adaptive simulation backdoor attack(ASBA)is proposed.Specifically,ASBA improves the stability of model training by manipulating the local training process and using an adaptive mechanism,the ability of the malicious model to evade anomaly detection by combing large simulation training and clipping,and the backdoor accuracy by introducing a stimulus model to amplify the impact of the backdoor in the global model.Extensive comparative experiments under five advanced defense scenarios show that ASBA can effectively evade anomaly detection and achieve high backdoor accuracy in the global model.Furthermore,it exhibits excellent stability and effectiveness after multiple rounds of attacks,outperforming state-of-the-art backdoor attack methods.
