The migration mechanisms of ore-forming fluids have long been a focus in the field of ore deposit studies.Calcite is ubiquitously present in various types of rocks in the lithosphere,and the underlying mechanisms of i...The migration mechanisms of ore-forming fluids have long been a focus in the field of ore deposit studies.Calcite is ubiquitously present in various types of rocks in the lithosphere,and the underlying mechanisms of its influence on fluid migration are of crucial importance.While previous studies have revealed that salinity changes can modulate fluid migration,the underlying mechanisms remain poorly understood.We employ molecular dynamics simulations to elucidate how salinity variations in ore-forming fluids modulate the adsorption onto calcite nanopore walls,thereby revealing the microscopic mechanisms governing ore fluid transport through calcite nano-fractures.The results show that the adsorption energy Eint of the solution on the calcite surface increased from -14,948.84±182.48 kcal/mol to -12,144.08±118.2 kcal/mol as salinity increased,which is conducive to the long-range transport of the fluid in the calcite nanopore.展开更多
The equilibrium dynamics and nonlinear rheology of unentangled polymer blends remain inadequately understood,especially regarding the influence of short-chain matrix length N_(S) on the structure and rheological behav...The equilibrium dynamics and nonlinear rheology of unentangled polymer blends remain inadequately understood,especially regarding the influence of short-chain matrix length N_(S) on the structure and rheological behavior of dispersed long chains.Using molecular dynamics simulations based on the Kremer-Grest model,we systematically explore the N_(S)-dependence of static conformations,equilibrium dynamics,and nonlinear shear responses in unentangled long-chain/short-chain polymer blends.Our results demonstrate a decoupling between the static and dynamic sensitivity to N_(S):while the static chain size,R_g,follows Flory theory with slight swelling at small N_(S) due to incomplete excluded volume screening,the diffusion coefficient,D,and the relaxation time,τ_(0),exhibit a strong,non-monotonic N_(S)-dependence,transitioning from monomeric friction dominance at small N_(S) to collective segmental rearrangement at large N_(S).Additionally,we observe partial decoupling between the viscous and normal stress responses:while the zero-shear viscosity,η,is strongly N_(S)-dependent,the first and second normal stress coefficients,Ψ_(1) and Ψ_(2),collapse onto universal curves when scaled by the dimensionless shear rate,γτ_(0),suggesting a common mechanism of orientation and stretching.Under shear,long chains compress in the vorticity direction λ_(z)~Wi^(-0.2),which reduces collision frequency and contributes to shear thinning,while the scaling of weaker orientation resistance m_(G)~Wi^(0.35)reflects hydrodynamic screening by the short-chain matrix.These findings highlight the limitations of single-chain models and emphasize the necessity of considering N_(S)-dependent matrix dynamics and flow-induced structural changes in understanding the rheology of unentangled polymer blends.展开更多
In response to the increasing demand for hadron therapy facilities,significant efforts have been directed toward enhancing the performance of high-gradient and high-transmission injectors for light ion beams.For carbo...In response to the increasing demand for hadron therapy facilities,significant efforts have been directed toward enhancing the performance of high-gradient and high-transmission injectors for light ion beams.For carbon ion irradiations,which offer greater radiobiological efficiency in tumor treatment,recent research has focused on developing high-production sources of fully stripped C^(6+)ions and highly compact,high-frequency RFQ cavities.This study explores the design possibilities of a carbon ion acceleration section using 750 MHz Interdigital H-mode Drift Tube Linacs(IH-DTLs)as a high-efficiency solution for accelerating ions in the 5-10 MeV per nucleon energy range.A particle-tracking routine based on the TRAVEL code was developed to design the acceleration line through a tailored KONUS-type configuration.Three design solutions were proposed and compared,exploring different alternatives regarding the use of a MEBT to match the output beam phase space of the RFQ to the optics of the line,as well as varying considerations for magnetic systems to focus the beam.Additionally,the compatibility of the proposed solutions with the existing design of the carbon ion bent-linac for hadron therapy was assessed.展开更多
THE mechanical response and deformation mechanisms of pure nickel under nanoindentation were systematically investigated using molecular dynamics(MD)simulations,with a particular focus on the novel interplay between c...THE mechanical response and deformation mechanisms of pure nickel under nanoindentation were systematically investigated using molecular dynamics(MD)simulations,with a particular focus on the novel interplay between crystallographic orientation,grain boundary(GB)proximity,and pore characteristics(size/location).This study compares single-crystal nickel models along[100],[110],and[111]orientations with equiaxed polycrystalline models containing 0,1,and 2.5 nm pores in surface and subsurface configurations.Our results reveal that crystallographic anisotropy manifests as a 24.4%higher elastic modulus and 22.2%greater hardness in[111]-oriented single crystals compared to[100].Pore-GB synergistic effects are found to dominate the deformation behavior:2.5 nm subsurface pores reduce hardness by 25.2%through stress concentration and dislocation annihilation at GBs,whereas surface pores enable mechanical recovery via accelerated dislocation generation post-collapse.Additionally,size-dependent deformation regimes were identified,with 1 nm pores inducing negligible perturbation due to rapid atomic rearrangement,in contrast with persistent softening in 2.5 nm pores.These findings establish atomic-scale design principles for defect engineering in nickel-based aerospace components,demonstrating how crystallographic orientation,pore configuration,and GB interactions collectively govern nanoindentation behavior.展开更多
Understanding the aerodynamic and dynamic characteristics of unloaded freight trains in crosswinds is pivotal for ensuring their operational safety and reliability.The dynamic performance of unloaded gondola cars unde...Understanding the aerodynamic and dynamic characteristics of unloaded freight trains in crosswinds is pivotal for ensuring their operational safety and reliability.The dynamic performance of unloaded gondola cars under varying windbreak heights is therefore investigated in this study,revealing distinct differences in lateral stability and safety indicators,and enabling the determination of an optimal windbreak height.A 3D unsteady aerodynamic model was developed using the improved delayed detached eddy simulation(IDDES)method and an overset numerical mesh.Also leveraging a multi-body dynamics(MBD)model of a three-wagon freight car configuration,we investigate time-averaged aerodynamic forces,transient flow field distributions,and nonlinear dynamic responses.Parametric analyses reveal a non-monotonic relationship between the height of the windbreak and the stability of the train.A windbreak with a critical height of 2 m(0.74 relative to the car body height)results in 76%,64%,and 81%lower values of the derailment coefficient CD,wheel unloading ratio R,and overturning coefficient C_(O),respectively.Notably,when the height of the windbreak exceeds 2 m,vortices within the gondola induce an adverse pressure coefficient distribution(C_(p)=−2.17)on the leeward internal wall,intensifying the lateral force and overturning moment.Furthermore,frequency-domain analysis reveals that the lateral sway and overturning vibration mode are associated with low-frequency(1.61 Hz)lateral vibrations under crosswind conditions.This study provides a theoretical foundation for the design and optimization of railway windbreaks.展开更多
Photo-assisted lithium–sulfur batteries(PALSBs)offer an eco-friendly solution to address the issue of sluggish reaction kinetics of conventional LSBs.However,designing an efficient photoelectrode for practical implem...Photo-assisted lithium–sulfur batteries(PALSBs)offer an eco-friendly solution to address the issue of sluggish reaction kinetics of conventional LSBs.However,designing an efficient photoelectrode for practical implementation remains a significant challenge.Herein,we construct a free-standing polymer–inorganic hybrid photoelectrode with a direct Z-scheme heterostructure to develop high-efficiency PALSBs.Specifically,polypyrrole(PPy)is in situ vapor-phase polymerized on the surface of N-doped TiO_(2) nanorods supported on carbon cloth(N-TiO_(2)/CC),thereby forming a well-defined p–n heterojunction.This architecture efficiently facilitates the carrier separation of photo-generated electron–hole pairs and significantly enhances carrier transport by creating a built-in electric field.Thus,the PPy@N-TiO_(2)/CC can simultaneously act as a photocatalyst and an electrocatalyst to accelerate the reduction and evolution of sulfur,enabling ultrafast sulfur redox dynamics,as convincingly validated by both theoretical simulations and experimental results.Consequently,the PPy@N-TiO_(2)/CC PALSB achieves a high discharge capacity of 1653 mAh g^(−1),reaching 98.7%of the theoretical value.Furthermore,5 h of photo-charging without external voltage enables the PALSB to deliver a discharge capacity of 333 mAh g^(−1),achieving dual-mode energy harvesting capabilities.This work successfully integrates solar energy conversion and storage within a rechargeable battery system,providing a promising strategy for sustainable energy storage technologies.展开更多
As China's high-speed railway technology advances,high-speed trains have emerged as a pivotal mode of transportation,instrumental in facilitating passenger and freight mobility while fostering robust regional eco-...As China's high-speed railway technology advances,high-speed trains have emerged as a pivotal mode of transportation,instrumental in facilitating passenger and freight mobility while fostering robust regional eco-nomic and trade interactions.Nonetheless,the safety of train operations remains a paramount concern,prompting extensive research into the dynamic behavior of critical components,which is essential to ensuring seamless and secure transportation services.This article commences by comprehensively reviewing the current landscape and evolutionary trajectory of dynamic model analysis for both traditional bearings and axle box bearings.Emphasis is placed on elucidating the profound influence of diverse bearing fault types on the system's kinematic state,alongside delving into the research methodologies employed in developing multi-physics field coupling models.Subsequently,it expounds on the content of investigations focusing on various wheel and track impairments,grounded in the dynamic modeling of the bearing vehicle coupling system.Concurrently,the intricate interplay between wheel-rail excitation and axle box bearing faults on the system's performance is elucidated.Concludingly,the article underscores the inadequacy of current multi-source fault diagnosis meth-odologies in tackling the intricacies of complex train operating environments,thereby highlighting its sig-nificance as a pressing and vital research agenda for the future.展开更多
This study uses all-atom molecular dynamics simulations to investigate the dislocation propagation, stress transmission, and mechanical properties in poly(p-phenylene terephthalamide) fibers under uniaxial tension. Th...This study uses all-atom molecular dynamics simulations to investigate the dislocation propagation, stress transmission, and mechanical properties in poly(p-phenylene terephthalamide) fibers under uniaxial tension. The results indicate that the dislocation propagates and the stress transfers not only along the fiber axis but also between adjacent molecular chains through hydrogen bonds, demonstrating their influence on the yield behavior. As the degree of polymerization increases, breakage of covalent bonds and interchain slippage contribute to the yield of fibers together. This work provides theoretical guidance for the design and manufacturing of high-performance fibers.展开更多
Due to their chiral structure,carbon nanosprings possess unique properties that are promising for nanotechnology applications.The structural transformations of carbon nanosprings in the form of spiral macromolecules d...Due to their chiral structure,carbon nanosprings possess unique properties that are promising for nanotechnology applications.The structural transformations of carbon nanosprings in the form of spiral macromolecules derived from planar coronene and kekulene molecules(graphene helicoids and spiral nanoribbons)are analyzed using molecular dynamics simulations.The interatomic interactions are described by a force field including valence bonds,bond angles,torsional and dihedral angles,as well as van derWaals interactions.While the tension/compression of such nanosprings has been analyzed in the literature,this study investigates other modes of deformation,including bending and twisting.Depending on the geometric characteristics of the carbon nanosprings,the formation of structural and helix reversal topological defects is described.During these structural transformations of the nanosprings,only van der Waals bonds break and recover,but breaking or recovery of covalent bonds does not take place.It is found that nanosprings demonstrate a significantly higher coefficient of axial thermal expansion than many metals and alloys.Under axial compression,Euler instability leads to lateral bending with continuous deformation of the nanospring axis at relatively low compression,while at high compression,bending kinks form.Various types of topological defects form on the instantly released nanospring during its relaxation from a highly stretched configuration.These results are useful for the development of nanosensors operating over a wide temperature range.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
Mitochondrial dysfunction has emerged as a critical factor in the etiology of various neurodevelopmental disorders, including autism spectrum disorders, attention-deficit/hyperactivity disorder, and Rett syndrome. Alt...Mitochondrial dysfunction has emerged as a critical factor in the etiology of various neurodevelopmental disorders, including autism spectrum disorders, attention-deficit/hyperactivity disorder, and Rett syndrome. Although these conditions differ in clinical presentation, they share fundamental pathological features that may stem from abnormal mitochondrial dynamics and impaired autophagic clearance, which contribute to redox imbalance and oxidative stress in neurons. This review aimed to elucidate the relationship between mitochondrial dynamics dysfunction and neurodevelopmental disorders. Mitochondria are highly dynamic organelles that undergo continuous fusion and fission to meet the substantial energy demands of neural cells. Dysregulation of these processes, as observed in certain neurodevelopmental disorders, causes accumulation of damaged mitochondria, exacerbating oxidative damage and impairing neuronal function. The phosphatase and tensin homolog-induced putative kinase 1/E3 ubiquitin-protein ligase pathway is crucial for mitophagy, the process of selectively removing malfunctioning mitochondria. Mutations in genes encoding mitochondrial fusion proteins have been identified in autism spectrum disorders, linking disruptions in the fusion-fission equilibrium to neurodevelopmental impairments. Additionally, animal models of Rett syndrome have shown pronounced defects in mitophagy, reinforcing the notion that mitochondrial quality control is indispensable for neuronal health. Clinical studies have highlighted the importance of mitochondrial disturbances in neurodevelopmental disorders. In autism spectrum disorders, elevated oxidative stress markers and mitochondrial DNA deletions indicate compromised mitochondrial function. Attention-deficit/hyperactivity disorder has also been associated with cognitive deficits linked to mitochondrial dysfunction and oxidative stress. Moreover, induced pluripotent stem cell models derived from patients with Rett syndrome have shown impaired mitochondrial dynamics and heightened vulnerability to oxidative injury, suggesting the role of defective mitochondrial homeostasis in these disorders. From a translational standpoint, multiple therapeutic approaches targeting mitochondrial pathways show promise. Interventions aimed at preserving normal fusion-fission cycles or enhancing mitophagy can reduce oxidative damage by limiting the accumulation of defective mitochondria. Pharmacological modulation of mitochondrial permeability and upregulation of peroxisome proliferator-activated receptor gamma coactivator 1-alpha, an essential regulator of mitochondrial biogenesis, may also ameliorate cellular energy deficits. Identifying early biomarkers of mitochondrial impairment is crucial for precision medicine, since it can help clinicians tailor interventions to individual patient profiles and improve prognoses. Furthermore, integrating mitochondria-focused strategies with established therapies, such as antioxidants or behavioral interventions, may enhance treatment efficacy and yield better clinical outcomes. Leveraging these pathways could open avenues for regenerative strategies, given the influence of mitochondria on neuronal repair and plasticity. In conclusion, this review indicates mitochondrial homeostasis as a unifying therapeutic axis within neurodevelopmental pathophysiology. Disruptions in mitochondrial dynamics and autophagic clearance converge on oxidative stress, and researchers should prioritize validating these interventions in clinical settings to advance precision medicine and enhance outcomes for individuals affected by neurodevelopmental disorders.展开更多
Revealing the structure evolution of interfacial active species during a dynamic catalytic process is a challenging but pivotal issue for the rational design of high-performance catalysts.Here,we successfully prepare ...Revealing the structure evolution of interfacial active species during a dynamic catalytic process is a challenging but pivotal issue for the rational design of high-performance catalysts.Here,we successfully prepare sub-nanometric Pt clusters(~0.8 nm)encapsulated within the defects of CeO_(2)nanorods via an in-situ defect engineering methodology.The as-prepared Pt@d-CeO_(2)catalyst significantly boosts the activity and stability in the water-gas shift(WGS)reaction compared to other analogs.Based on controlled experiments and complementary(in-situ)spectroscopic studies,a reversible encapsulation induced by active site transformation between the Pt^(2+)-terminal hydroxyl and Pt^(δ+)-O vacancy species at the interface is revealed,which enables to evoke the enhanced performance.Our findings not only offer practical guidance for the design of high-efficiency catalysts but also bring a new understanding of the exceptional performance of WGS in a holistic view,which shows a great application potential in materials and catalysis.展开更多
Background Hexafluoropropylene oxide dimer acid(GenX),a substitute for per-and polyfluoroalkyl substances,has been widely detected in various environmental matrices and foods recently,attracting great attention.Howeve...Background Hexafluoropropylene oxide dimer acid(GenX),a substitute for per-and polyfluoroalkyl substances,has been widely detected in various environmental matrices and foods recently,attracting great attention.However,a systematic characterization of its reproductive toxicity is still missing.This study aims to explore the male reproductive toxicity caused by GenX exposure and the potential cellular and molecular regulatory mechanisms behind it.Results Normally developing mice were exposed to GenX,and testicular tissue was subsequently analyzed and validated using single-cell RNA sequencing.Our results revealed that GenX induced severe testicular damage,disrupted the balance between undifferentiated and differentiated spermatogonial stem cells,and led to strong variation in the cellular dynamics of spermatogenesis.Furthermore,GenX exposure caused global upregulation of testicular somatic cellular inflammatory responses,increased abnormal macrophage differentiation,and attenuated fibroblast adhesion,disorganizing the somatic-germline interactions.Conclusions In conclusion,this study revealed complex cellular dynamics and transcriptome changes in mouse testis after GenX exposure,providing a valuable resource for understanding its reproductive toxicity.展开更多
Unlike conventional spherical charges,a shaped charge generates not only a strong shock wave and a pulsating bubble,but also a high strain rate metal jet and a ballistic wave during the underwater explosion.They show ...Unlike conventional spherical charges,a shaped charge generates not only a strong shock wave and a pulsating bubble,but also a high strain rate metal jet and a ballistic wave during the underwater explosion.They show significant characteristic differences and couple each other.This paper designs and conducts experiments with shaped charges to analyze the complicated process.The effects of liner angle and weight of shaped charge on the characteristics of metal jets,waves,and bubbles are discussed.It is found that in underwater explosions,the shaped charge generates the metal jet accompanied by the ballistic wave.Then,the shock wave propagates and superimposes with the ballistic wave,and the generated bubble pulsates periodically.It is revealed that the maximum head velocity of the metal jet versus the liner angle a and length-to-diameter ratio k of the shaped charge follows the laws of 1/(α/180°)^(0.55)andλ^(0.16),respectively.The head shape and velocity of the metal jet determine the curvature and propagation speed of the initial ballistic wave,thus impacting the superposition time and region with the shock wave.Our findings also reveal that the metal jet carries away some explosion products,which hinders the bubble development,causing an inward depression of the bubble wall near the metal jet.Therefore,the maximum bubble radius and pulsation period are 5.2%and 3.9%smaller than the spherical charge with the same weight.In addition,the uneven axial energy distribution of the shaped charge leads to an oblique bubble jet formation.展开更多
As the demand for advanced computational systems capable of handling large data volumes rises,nano-electronic devices,such as memristors,are being developed for efficient data processing,especially in reservoir comput...As the demand for advanced computational systems capable of handling large data volumes rises,nano-electronic devices,such as memristors,are being developed for efficient data processing,especially in reservoir computing(RC).RC enables the processing of temporal information with minimal training costs,making it a promising approach for neuromorphic computing.However,current memristor devices of-ten suffer from limitations in dynamic conductance and temporal behavior,which affects their perfor-mance in these applications.In this study,we present a multilayered indium-tin-oxide(ITO)/ZnO/indium-gallium-zinc oxide(IGZO)/ZnO/ITO memristor fabricated via radiofrequency sputtering to explore its fil-amentary and nonfilamentary resistive switching(RS)characteristics.High-resolution transmission elec-tron microscopy confirmed the polycrystalline structure of the ZnO/IGZO/ZnO active layer.Dual-switching modes were demonstrated by controlling the current compliance(I_(CC)).In the filamentary mode,the memristor exhibited a large memory window(10^(3)),low-operating voltages(±2 V),excellent cycle-to-cycle stability,and multilevel switching with controlled reset-stop voltages,making it suitable for high-density memory applications.Nonfilamentary switching demonstrated stable on/off ratios above 10,en-durance up to 102 cycles,and retention suited for short-term memory.Key synaptic behaviors,such as paired-pulse facilitation(PPF),post-tetanic potentiation(PTP),and spike-rate dependent plasticity(SRDP)were successfully emulated by modulating pulse amplitude,width,and interval.Experience-dependent plasticity(EDP)was also demonstrated,further replicating biological synaptic functions.These tempo-ral properties were utilized to develop a 4-bit reservoir computing system with 16 distinct conductance states,enabling efficient information encoding.For image recognition tasks,convolutional neural net-work(CNN)simulations achieved a high accuracy of 98.45%after 25 training epochs,outperforming the accuracy achieved following artificial neural network(ANN)simulations(87.79%).These findings demon-strate that the multilayered memristor exhibits high performance in neuromorphic systems,particularly for complex pattern recognition tasks,such as digit and letter classification.展开更多
This paper addresses urban sustainability challenges amid global urbanization, emphasizing the need for innova tive approaches aligned with the Sustainable Development Goals. While traditional tools and linear models ...This paper addresses urban sustainability challenges amid global urbanization, emphasizing the need for innova tive approaches aligned with the Sustainable Development Goals. While traditional tools and linear models offer insights, they fall short in presenting a holistic view of complex urban challenges. System dynamics (SD) models that are often utilized to provide holistic, systematic understanding of a research subject, like the urban system, emerge as valuable tools, but data scarcity and theoretical inadequacy pose challenges. The research reviews relevant papers on recent SD model applications in urban sustainability since 2018, categorizing them based on nine key indicators. Among the reviewed papers, data limitations and model assumptions were identified as ma jor challenges in applying SD models to urban sustainability. This led to exploring the transformative potential of big data analytics, a rare approach in this field as identified by this study, to enhance SD models’ empirical foundation. Integrating big data could provide data-driven calibration, potentially improving predictive accuracy and reducing reliance on simplified assumptions. The paper concludes by advocating for new approaches that reduce assumptions and promote real-time applicable models, contributing to a comprehensive understanding of urban sustainability through the synergy of big data and SD models.展开更多
Due to scale effects,micromechanical resonators offer an excellent platform for investigating the intrinsic mechanisms of nonlinear dynamical phenomena and their potential applications.This review focuses on mode-coup...Due to scale effects,micromechanical resonators offer an excellent platform for investigating the intrinsic mechanisms of nonlinear dynamical phenomena and their potential applications.This review focuses on mode-coupled micromechanical resonators,highlighting the latest advancements in four key areas:internal resonance,synchronization,frequency combs,and mode localization.The origin,development,and potential applications of each of these dynamic phenomena within mode-coupled micromechanical systems are investigated,with the goal of inspiring new ideas and directions for researchers in this field.展开更多
Gas quenching and vacuum quenching process are widely applied to accelerate solvent volatilization to induce nucleation of perovskites in blade-coating method.In this work,we found these two pre-crystallization proces...Gas quenching and vacuum quenching process are widely applied to accelerate solvent volatilization to induce nucleation of perovskites in blade-coating method.In this work,we found these two pre-crystallization processes lead to different order of crystallization dynamics within the perovskite thin film,resulting in the differences of additive distribution.We then tailor-designed an additive molecule named 1,3-bis(4-methoxyphenyl)thiourea to obtain films with fewer defects and holes at the buried interface,and prepared perovskite solar cells with a certified efficiency of 23.75%.Furthermore,this work also demonstrates an efficiency of 20.18%for the large-area perovskite solar module(PSM)with an aperture area of 60.84 cm^(2).The PSM possesses remarkable continuous operation stability for maximum power point tracking of T_(90)>1000 h in ambient air.展开更多
Objective To evaluate the antibacterial potential of bioactive compounds from Persicaria hydropiper(L.)(P.hydropiper)against bacterial virulence proteins through molecular docking(MD)and experimental validation.Method...Objective To evaluate the antibacterial potential of bioactive compounds from Persicaria hydropiper(L.)(P.hydropiper)against bacterial virulence proteins through molecular docking(MD)and experimental validation.Methods Six bioactive compounds from P.hydropiper were investigated:catechin(CAT1),hyperin(HYP1),ombuin(OMB1),pinosylvin(PSV1),quercetin 3-sulfate(QSF1),and scutellarein(SCR1).Their binding affinities and potential binding pockets were assessed through MD against four bacterial target proteins with Protein Data Bank identifiers(PDB IDs):topoisomerase IV from Escherichia coli(E.coli)(PDB ID:3FV5),Staphylococcus aureus(S.aureus)gyrase ATPase binding domain(PDB ID:3U2K),CviR from Chromobacterium violaceum(C.violaceum)(PDB ID:3QP1),and glycosyl hydrolase from Pseudomonas aeruginosa(P.aeruginosa)(PDB ID:5BX9).Molecular dynamics simulations(MDS)were performed on the most promising compound-protein complexes for 50 nanoseconds(ns).Drug-likeness was evaluated using Lipinski's Rule of Five(RO5),followed by absorption,distribution,metabolism,excretion,and toxicity(ADMET)analysis using SwissADME and pkCSM web servers.Antibacterial activity was evaluated through disc diffusion assays,testing both individual compounds and combinations with conventional antibiotics[cefotaxime(CTX1,30μg/disc),ceftazidime(CAZ1,30μg/disc),and piperacillin(PIP1,100μg/disc)].Results MD revealed strong binding affinity(ranging from-9.3 to-5.9 kcal/mol)for all compounds,with CAT1 showing exceptional binding to 3QP1(-9.3 kcal/mol)and 5BX9(-8.4 kcal/mol).MDS confirmed the stability of CAT1-protein complexes with binding free energies of-84.71 kJ/mol(5BX9-CAT1)and-95.59 kJ/mol(3QP1-CAT1).Five compounds(CAT1,SCR1,PSV1,OMB1,and QSF1)complied with Lipinski's RO5 and showed favorable ADMET profiles.All compounds were non-carcinogenic,with CAT1 classified in the lowest toxicity class(VI).In antibacterial assays,CAT1 demonstrated significant activity against both gram-positive bacteria[Streptococcus pneumoniae(S.pneumoniae),S.aureus,and Bacillus cereus(B.cereus)][zone diameter of inhibition(ZDI):10-22 mm]and gram-negative bacteria[Acinetobacter baumannii(A.baumannii),E.coli,and P.aeruginosa](ZDI:14-27 mm).Synergistic effects were observed when CAT1 was combined with antibiotics and the growth inhibitory indices(GII)was 0.69-1.00.Conclusion P.hydropiper bioactive compounds,particularly CAT1,show promising antibacterial potential through multiple mechanisms,including direct inhibition of bacterial virulence proteins and synergistic activity with conventional antibiotics.The favorable pharmacological properties and low toxicity profiles support their potential development as therapeutic agents against bacterial infections.展开更多
Eutectic high entropy alloys are noted for their excellent castability and comprehensive mechanical properties.The excellent mechanical properties are closely related to the activation and evolution of deformation mec...Eutectic high entropy alloys are noted for their excellent castability and comprehensive mechanical properties.The excellent mechanical properties are closely related to the activation and evolution of deformation mechanisms at the atomic scale.In this work,AlCoCrFeNi2.1 alloy is taken as the research object.The mechanical behaviors and deformation mechanisms of the FCC and B2 single crystals with different orientations and the FCC/B2 composites with K-S orientation relationship during nanoindentation processes are systematically studied by molecular dynamics simulations.The results show that the mechanical behaviors of FCC single crystals are significantly orientation-dependent,meanwhile,the indentation force of[110]single crystal is the lowest at the elastic-plastic transition point,and that for[100]single crystal is the lowest in plastic deformation stage.Compared with FCC,the stress for B2 single crystals at the elastic-plastic transition point is higher.However,more deformation systems such as stacking faults,twins and dislocation loops are activated in FCC single crystal during the plastic deformation process,resulting in higher indentation force.For composites,the flow stress increases with the increase of B2 phase thickness during the initial stage of deformation.When indenter penetrates heterogeneous interface,the significantly increased deformation system in FCC phase leads to a significant increase in indentation force.The mechanical behaviors and deformation mechanisms depend on the component single crystal.When the thickness of the component layer is less than 15 nm,the heterogeneous interfaces fail to prevent the dislocation slip and improve the indentation force.The results will enrich the plastic deformation mechanisms of multi-principal eutectic alloys and provide guidance for the design of nanocrystalline metallic materials.展开更多
基金financed jointly by the National Major Science and Technology Special Project on Deep Earth Exploration(2024ZD1001701-5)the National Natural Science Foundation of China(42472127,42172086)+2 种基金the Yunnan Major Project of Basic Research(202401BN070001-002)Yunnan Mineral Resources Prediction and Evaluation Engineering Research Center(2011)Innovation Team Program of Kunming University of Science and Technology,Yunnan Province。
文摘The migration mechanisms of ore-forming fluids have long been a focus in the field of ore deposit studies.Calcite is ubiquitously present in various types of rocks in the lithosphere,and the underlying mechanisms of its influence on fluid migration are of crucial importance.While previous studies have revealed that salinity changes can modulate fluid migration,the underlying mechanisms remain poorly understood.We employ molecular dynamics simulations to elucidate how salinity variations in ore-forming fluids modulate the adsorption onto calcite nanopore walls,thereby revealing the microscopic mechanisms governing ore fluid transport through calcite nano-fractures.The results show that the adsorption energy Eint of the solution on the calcite surface increased from -14,948.84±182.48 kcal/mol to -12,144.08±118.2 kcal/mol as salinity increased,which is conducive to the long-range transport of the fluid in the calcite nanopore.
基金financially supported by the National Natural Science Foundation of China(Nos.22341304,22303100 and 12205270)the National Key R&D Program of China(Nos.2023YFA1008800 and 2020YFA0713601)the Strategic Priority Research Program of the Chinese Academy of Sciences(No.XDC0180303)。
文摘The equilibrium dynamics and nonlinear rheology of unentangled polymer blends remain inadequately understood,especially regarding the influence of short-chain matrix length N_(S) on the structure and rheological behavior of dispersed long chains.Using molecular dynamics simulations based on the Kremer-Grest model,we systematically explore the N_(S)-dependence of static conformations,equilibrium dynamics,and nonlinear shear responses in unentangled long-chain/short-chain polymer blends.Our results demonstrate a decoupling between the static and dynamic sensitivity to N_(S):while the static chain size,R_g,follows Flory theory with slight swelling at small N_(S) due to incomplete excluded volume screening,the diffusion coefficient,D,and the relaxation time,τ_(0),exhibit a strong,non-monotonic N_(S)-dependence,transitioning from monomeric friction dominance at small N_(S) to collective segmental rearrangement at large N_(S).Additionally,we observe partial decoupling between the viscous and normal stress responses:while the zero-shear viscosity,η,is strongly N_(S)-dependent,the first and second normal stress coefficients,Ψ_(1) and Ψ_(2),collapse onto universal curves when scaled by the dimensionless shear rate,γτ_(0),suggesting a common mechanism of orientation and stretching.Under shear,long chains compress in the vorticity direction λ_(z)~Wi^(-0.2),which reduces collision frequency and contributes to shear thinning,while the scaling of weaker orientation resistance m_(G)~Wi^(0.35)reflects hydrodynamic screening by the short-chain matrix.These findings highlight the limitations of single-chain models and emphasize the necessity of considering N_(S)-dependent matrix dynamics and flow-induced structural changes in understanding the rheology of unentangled polymer blends.
基金Project co-funded by European Union in the context of the precommercial public procurement of RD services managed by CDTI E.P.Eco-funded by the European Regional Development Fund(ERDF)as part of the project for the development of a Compact Linear Accelerator for Hadrontherapy,Exp.CPP 03/2023 AB(DCCPI/OCPI)。
文摘In response to the increasing demand for hadron therapy facilities,significant efforts have been directed toward enhancing the performance of high-gradient and high-transmission injectors for light ion beams.For carbon ion irradiations,which offer greater radiobiological efficiency in tumor treatment,recent research has focused on developing high-production sources of fully stripped C^(6+)ions and highly compact,high-frequency RFQ cavities.This study explores the design possibilities of a carbon ion acceleration section using 750 MHz Interdigital H-mode Drift Tube Linacs(IH-DTLs)as a high-efficiency solution for accelerating ions in the 5-10 MeV per nucleon energy range.A particle-tracking routine based on the TRAVEL code was developed to design the acceleration line through a tailored KONUS-type configuration.Three design solutions were proposed and compared,exploring different alternatives regarding the use of a MEBT to match the output beam phase space of the RFQ to the optics of the line,as well as varying considerations for magnetic systems to focus the beam.Additionally,the compatibility of the proposed solutions with the existing design of the carbon ion bent-linac for hadron therapy was assessed.
基金The National Natural Science Foundation of China(Grant No.12462006)Beijing Institute of Structure and Environment Engineering Joint Innovation Fund(No.BQJJ202414).
文摘THE mechanical response and deformation mechanisms of pure nickel under nanoindentation were systematically investigated using molecular dynamics(MD)simulations,with a particular focus on the novel interplay between crystallographic orientation,grain boundary(GB)proximity,and pore characteristics(size/location).This study compares single-crystal nickel models along[100],[110],and[111]orientations with equiaxed polycrystalline models containing 0,1,and 2.5 nm pores in surface and subsurface configurations.Our results reveal that crystallographic anisotropy manifests as a 24.4%higher elastic modulus and 22.2%greater hardness in[111]-oriented single crystals compared to[100].Pore-GB synergistic effects are found to dominate the deformation behavior:2.5 nm subsurface pores reduce hardness by 25.2%through stress concentration and dislocation annihilation at GBs,whereas surface pores enable mechanical recovery via accelerated dislocation generation post-collapse.Additionally,size-dependent deformation regimes were identified,with 1 nm pores inducing negligible perturbation due to rapid atomic rearrangement,in contrast with persistent softening in 2.5 nm pores.These findings establish atomic-scale design principles for defect engineering in nickel-based aerospace components,demonstrating how crystallographic orientation,pore configuration,and GB interactions collectively govern nanoindentation behavior.
基金supported by the National Natural Science Foundation of China(No.52388102)the Science and Technology Research and Development Program of China State Railway Group Co.,Ltd.(No.N2024J039).
文摘Understanding the aerodynamic and dynamic characteristics of unloaded freight trains in crosswinds is pivotal for ensuring their operational safety and reliability.The dynamic performance of unloaded gondola cars under varying windbreak heights is therefore investigated in this study,revealing distinct differences in lateral stability and safety indicators,and enabling the determination of an optimal windbreak height.A 3D unsteady aerodynamic model was developed using the improved delayed detached eddy simulation(IDDES)method and an overset numerical mesh.Also leveraging a multi-body dynamics(MBD)model of a three-wagon freight car configuration,we investigate time-averaged aerodynamic forces,transient flow field distributions,and nonlinear dynamic responses.Parametric analyses reveal a non-monotonic relationship between the height of the windbreak and the stability of the train.A windbreak with a critical height of 2 m(0.74 relative to the car body height)results in 76%,64%,and 81%lower values of the derailment coefficient CD,wheel unloading ratio R,and overturning coefficient C_(O),respectively.Notably,when the height of the windbreak exceeds 2 m,vortices within the gondola induce an adverse pressure coefficient distribution(C_(p)=−2.17)on the leeward internal wall,intensifying the lateral force and overturning moment.Furthermore,frequency-domain analysis reveals that the lateral sway and overturning vibration mode are associated with low-frequency(1.61 Hz)lateral vibrations under crosswind conditions.This study provides a theoretical foundation for the design and optimization of railway windbreaks.
基金the financial support from the National Natural Science Foundation of China (22109127)the Chinese Postdoctoral Science Foundation (2021M702666)+2 种基金the Research Fund of the State Key Laboratory of Solidification Processing (NPU),China (Grant No.2023-TS-02)The financial support from the Youth Project of"Shaanxi High-level Talents Introduction Plan"the Key Laboratory of Advanced Energy Materials Chemistry (Ministry of Education) are also sincerely appreciated
文摘Photo-assisted lithium–sulfur batteries(PALSBs)offer an eco-friendly solution to address the issue of sluggish reaction kinetics of conventional LSBs.However,designing an efficient photoelectrode for practical implementation remains a significant challenge.Herein,we construct a free-standing polymer–inorganic hybrid photoelectrode with a direct Z-scheme heterostructure to develop high-efficiency PALSBs.Specifically,polypyrrole(PPy)is in situ vapor-phase polymerized on the surface of N-doped TiO_(2) nanorods supported on carbon cloth(N-TiO_(2)/CC),thereby forming a well-defined p–n heterojunction.This architecture efficiently facilitates the carrier separation of photo-generated electron–hole pairs and significantly enhances carrier transport by creating a built-in electric field.Thus,the PPy@N-TiO_(2)/CC can simultaneously act as a photocatalyst and an electrocatalyst to accelerate the reduction and evolution of sulfur,enabling ultrafast sulfur redox dynamics,as convincingly validated by both theoretical simulations and experimental results.Consequently,the PPy@N-TiO_(2)/CC PALSB achieves a high discharge capacity of 1653 mAh g^(−1),reaching 98.7%of the theoretical value.Furthermore,5 h of photo-charging without external voltage enables the PALSB to deliver a discharge capacity of 333 mAh g^(−1),achieving dual-mode energy harvesting capabilities.This work successfully integrates solar energy conversion and storage within a rechargeable battery system,providing a promising strategy for sustainable energy storage technologies.
基金Supported by the National Natural Science Foundation of China(Grant Nos.12393783,12302067,12172235,52072249)Joint Funds of the National Natural Science Foundation of China(Grant No.U24A2003)+3 种基金College Education Scientific Research Project of Hebei Province(Grant No.JZX2024006)Central Guiding Local Scientific and Technological Development Funding Project(Grant No.246Z2206G)the Key Research Project of China State Railway Group Co.,Ltd.(Grant No.N2024T009)S&T Program of Hebei(Grant No.21567622H).
文摘As China's high-speed railway technology advances,high-speed trains have emerged as a pivotal mode of transportation,instrumental in facilitating passenger and freight mobility while fostering robust regional eco-nomic and trade interactions.Nonetheless,the safety of train operations remains a paramount concern,prompting extensive research into the dynamic behavior of critical components,which is essential to ensuring seamless and secure transportation services.This article commences by comprehensively reviewing the current landscape and evolutionary trajectory of dynamic model analysis for both traditional bearings and axle box bearings.Emphasis is placed on elucidating the profound influence of diverse bearing fault types on the system's kinematic state,alongside delving into the research methodologies employed in developing multi-physics field coupling models.Subsequently,it expounds on the content of investigations focusing on various wheel and track impairments,grounded in the dynamic modeling of the bearing vehicle coupling system.Concurrently,the intricate interplay between wheel-rail excitation and axle box bearing faults on the system's performance is elucidated.Concludingly,the article underscores the inadequacy of current multi-source fault diagnosis meth-odologies in tackling the intricacies of complex train operating environments,thereby highlighting its sig-nificance as a pressing and vital research agenda for the future.
基金financially supported by the National Natural Science Foundation of China(Nos.22473105 and 22341302).
文摘This study uses all-atom molecular dynamics simulations to investigate the dislocation propagation, stress transmission, and mechanical properties in poly(p-phenylene terephthalamide) fibers under uniaxial tension. The results indicate that the dislocation propagates and the stress transfers not only along the fiber axis but also between adjacent molecular chains through hydrogen bonds, demonstrating their influence on the yield behavior. As the degree of polymerization increases, breakage of covalent bonds and interchain slippage contribute to the yield of fibers together. This work provides theoretical guidance for the design and manufacturing of high-performance fibers.
基金funded by the Russian Science Foundation(RSF),grant No.25-73-20038(conceptualization,methodology,manuscript writing).
文摘Due to their chiral structure,carbon nanosprings possess unique properties that are promising for nanotechnology applications.The structural transformations of carbon nanosprings in the form of spiral macromolecules derived from planar coronene and kekulene molecules(graphene helicoids and spiral nanoribbons)are analyzed using molecular dynamics simulations.The interatomic interactions are described by a force field including valence bonds,bond angles,torsional and dihedral angles,as well as van derWaals interactions.While the tension/compression of such nanosprings has been analyzed in the literature,this study investigates other modes of deformation,including bending and twisting.Depending on the geometric characteristics of the carbon nanosprings,the formation of structural and helix reversal topological defects is described.During these structural transformations of the nanosprings,only van der Waals bonds break and recover,but breaking or recovery of covalent bonds does not take place.It is found that nanosprings demonstrate a significantly higher coefficient of axial thermal expansion than many metals and alloys.Under axial compression,Euler instability leads to lateral bending with continuous deformation of the nanospring axis at relatively low compression,while at high compression,bending kinks form.Various types of topological defects form on the instantly released nanospring during its relaxation from a highly stretched configuration.These results are useful for the development of nanosensors operating over a wide temperature range.
基金supported by the National Natural Science Foundation of China (Grant No.11574244 for G.Y.G.)the XJTU Research Fund for AI Science (Grant No.2025YXYC011 for G.Y.G.)the Hong Kong Global STEM Professorship Scheme (for X.C.Z.)。
文摘Compared to the well-studied two-dimensional(2D)ferroelectricity,the appearance of 2D antiferroelectricity is much rarer,where local dipoles from the nonequivalent sublattices within 2D monolayers are oppositely oriented.Using NbOCl_(2) monolayer with competing ferroelectric(FE)and antiferroelectric(AFE)phases as a 2D material platform,we demonstrate the emergence of intrinsic antiferroelectricity in NbOCl_(2) monolayer under experimentally accessible shear strain,along with new functionality associated with electric field-induced AFE-to-FE phase transition.Specifically,the complex configuration space accommodating FE and AFE phases,polarization switching kinetics,and finite temperature thermodynamic properties of 2D NbOCl_(2) are all accurately predicted by large-scale molecular dynamics simulations based on deep learning interatomic potential model.Moreover,room temperature stable antiferroelectricity with low polarization switching barrier and one-dimensional collinear polarization arrangement is predicted in shear-deformed NbOCl_(2) monolayer.The transition from AFE to FE phase in 2D NbOCl_(2) can be triggered by a low critical electric field,leading to a double polarization–electric(P–E)loop with small hysteresis.A new type of optoelectronic device composed of AFE-NbOCl_(2) is proposed,enabling electric“writing”and nonlinear optical“reading”logical operation with fast operation speed and low power consumption.
文摘Mitochondrial dysfunction has emerged as a critical factor in the etiology of various neurodevelopmental disorders, including autism spectrum disorders, attention-deficit/hyperactivity disorder, and Rett syndrome. Although these conditions differ in clinical presentation, they share fundamental pathological features that may stem from abnormal mitochondrial dynamics and impaired autophagic clearance, which contribute to redox imbalance and oxidative stress in neurons. This review aimed to elucidate the relationship between mitochondrial dynamics dysfunction and neurodevelopmental disorders. Mitochondria are highly dynamic organelles that undergo continuous fusion and fission to meet the substantial energy demands of neural cells. Dysregulation of these processes, as observed in certain neurodevelopmental disorders, causes accumulation of damaged mitochondria, exacerbating oxidative damage and impairing neuronal function. The phosphatase and tensin homolog-induced putative kinase 1/E3 ubiquitin-protein ligase pathway is crucial for mitophagy, the process of selectively removing malfunctioning mitochondria. Mutations in genes encoding mitochondrial fusion proteins have been identified in autism spectrum disorders, linking disruptions in the fusion-fission equilibrium to neurodevelopmental impairments. Additionally, animal models of Rett syndrome have shown pronounced defects in mitophagy, reinforcing the notion that mitochondrial quality control is indispensable for neuronal health. Clinical studies have highlighted the importance of mitochondrial disturbances in neurodevelopmental disorders. In autism spectrum disorders, elevated oxidative stress markers and mitochondrial DNA deletions indicate compromised mitochondrial function. Attention-deficit/hyperactivity disorder has also been associated with cognitive deficits linked to mitochondrial dysfunction and oxidative stress. Moreover, induced pluripotent stem cell models derived from patients with Rett syndrome have shown impaired mitochondrial dynamics and heightened vulnerability to oxidative injury, suggesting the role of defective mitochondrial homeostasis in these disorders. From a translational standpoint, multiple therapeutic approaches targeting mitochondrial pathways show promise. Interventions aimed at preserving normal fusion-fission cycles or enhancing mitophagy can reduce oxidative damage by limiting the accumulation of defective mitochondria. Pharmacological modulation of mitochondrial permeability and upregulation of peroxisome proliferator-activated receptor gamma coactivator 1-alpha, an essential regulator of mitochondrial biogenesis, may also ameliorate cellular energy deficits. Identifying early biomarkers of mitochondrial impairment is crucial for precision medicine, since it can help clinicians tailor interventions to individual patient profiles and improve prognoses. Furthermore, integrating mitochondria-focused strategies with established therapies, such as antioxidants or behavioral interventions, may enhance treatment efficacy and yield better clinical outcomes. Leveraging these pathways could open avenues for regenerative strategies, given the influence of mitochondria on neuronal repair and plasticity. In conclusion, this review indicates mitochondrial homeostasis as a unifying therapeutic axis within neurodevelopmental pathophysiology. Disruptions in mitochondrial dynamics and autophagic clearance converge on oxidative stress, and researchers should prioritize validating these interventions in clinical settings to advance precision medicine and enhance outcomes for individuals affected by neurodevelopmental disorders.
文摘Revealing the structure evolution of interfacial active species during a dynamic catalytic process is a challenging but pivotal issue for the rational design of high-performance catalysts.Here,we successfully prepare sub-nanometric Pt clusters(~0.8 nm)encapsulated within the defects of CeO_(2)nanorods via an in-situ defect engineering methodology.The as-prepared Pt@d-CeO_(2)catalyst significantly boosts the activity and stability in the water-gas shift(WGS)reaction compared to other analogs.Based on controlled experiments and complementary(in-situ)spectroscopic studies,a reversible encapsulation induced by active site transformation between the Pt^(2+)-terminal hydroxyl and Pt^(δ+)-O vacancy species at the interface is revealed,which enables to evoke the enhanced performance.Our findings not only offer practical guidance for the design of high-efficiency catalysts but also bring a new understanding of the exceptional performance of WGS in a holistic view,which shows a great application potential in materials and catalysis.
基金supported by the Guangdong Provincial Key Area Research and Development Program[grant number 2022B0202090002]China Postdoctoral Science Foundation[grant number 2024M760977].
文摘Background Hexafluoropropylene oxide dimer acid(GenX),a substitute for per-and polyfluoroalkyl substances,has been widely detected in various environmental matrices and foods recently,attracting great attention.However,a systematic characterization of its reproductive toxicity is still missing.This study aims to explore the male reproductive toxicity caused by GenX exposure and the potential cellular and molecular regulatory mechanisms behind it.Results Normally developing mice were exposed to GenX,and testicular tissue was subsequently analyzed and validated using single-cell RNA sequencing.Our results revealed that GenX induced severe testicular damage,disrupted the balance between undifferentiated and differentiated spermatogonial stem cells,and led to strong variation in the cellular dynamics of spermatogenesis.Furthermore,GenX exposure caused global upregulation of testicular somatic cellular inflammatory responses,increased abnormal macrophage differentiation,and attenuated fibroblast adhesion,disorganizing the somatic-germline interactions.Conclusions In conclusion,this study revealed complex cellular dynamics and transcriptome changes in mouse testis after GenX exposure,providing a valuable resource for understanding its reproductive toxicity.
基金funded by the National Natural Science Founda-tion of China(52071109).
文摘Unlike conventional spherical charges,a shaped charge generates not only a strong shock wave and a pulsating bubble,but also a high strain rate metal jet and a ballistic wave during the underwater explosion.They show significant characteristic differences and couple each other.This paper designs and conducts experiments with shaped charges to analyze the complicated process.The effects of liner angle and weight of shaped charge on the characteristics of metal jets,waves,and bubbles are discussed.It is found that in underwater explosions,the shaped charge generates the metal jet accompanied by the ballistic wave.Then,the shock wave propagates and superimposes with the ballistic wave,and the generated bubble pulsates periodically.It is revealed that the maximum head velocity of the metal jet versus the liner angle a and length-to-diameter ratio k of the shaped charge follows the laws of 1/(α/180°)^(0.55)andλ^(0.16),respectively.The head shape and velocity of the metal jet determine the curvature and propagation speed of the initial ballistic wave,thus impacting the superposition time and region with the shock wave.Our findings also reveal that the metal jet carries away some explosion products,which hinders the bubble development,causing an inward depression of the bubble wall near the metal jet.Therefore,the maximum bubble radius and pulsation period are 5.2%and 3.9%smaller than the spherical charge with the same weight.In addition,the uneven axial energy distribution of the shaped charge leads to an oblique bubble jet formation.
基金supported by the National R&D Pro-gram through the National Research Foundation of Korea(NRF)funded by the Ministry of Science and ICT(Nos.RS-2024-00356939 and RS-2024-00405691).
文摘As the demand for advanced computational systems capable of handling large data volumes rises,nano-electronic devices,such as memristors,are being developed for efficient data processing,especially in reservoir computing(RC).RC enables the processing of temporal information with minimal training costs,making it a promising approach for neuromorphic computing.However,current memristor devices of-ten suffer from limitations in dynamic conductance and temporal behavior,which affects their perfor-mance in these applications.In this study,we present a multilayered indium-tin-oxide(ITO)/ZnO/indium-gallium-zinc oxide(IGZO)/ZnO/ITO memristor fabricated via radiofrequency sputtering to explore its fil-amentary and nonfilamentary resistive switching(RS)characteristics.High-resolution transmission elec-tron microscopy confirmed the polycrystalline structure of the ZnO/IGZO/ZnO active layer.Dual-switching modes were demonstrated by controlling the current compliance(I_(CC)).In the filamentary mode,the memristor exhibited a large memory window(10^(3)),low-operating voltages(±2 V),excellent cycle-to-cycle stability,and multilevel switching with controlled reset-stop voltages,making it suitable for high-density memory applications.Nonfilamentary switching demonstrated stable on/off ratios above 10,en-durance up to 102 cycles,and retention suited for short-term memory.Key synaptic behaviors,such as paired-pulse facilitation(PPF),post-tetanic potentiation(PTP),and spike-rate dependent plasticity(SRDP)were successfully emulated by modulating pulse amplitude,width,and interval.Experience-dependent plasticity(EDP)was also demonstrated,further replicating biological synaptic functions.These tempo-ral properties were utilized to develop a 4-bit reservoir computing system with 16 distinct conductance states,enabling efficient information encoding.For image recognition tasks,convolutional neural net-work(CNN)simulations achieved a high accuracy of 98.45%after 25 training epochs,outperforming the accuracy achieved following artificial neural network(ANN)simulations(87.79%).These findings demon-strate that the multilayered memristor exhibits high performance in neuromorphic systems,particularly for complex pattern recognition tasks,such as digit and letter classification.
基金sponsored by the U.S.Department of Housing and Urban Development(Grant No.NJLTS0027-22)The opinions expressed in this study are the authors alone,and do not represent the U.S.Depart-ment of HUD’s opinions.
文摘This paper addresses urban sustainability challenges amid global urbanization, emphasizing the need for innova tive approaches aligned with the Sustainable Development Goals. While traditional tools and linear models offer insights, they fall short in presenting a holistic view of complex urban challenges. System dynamics (SD) models that are often utilized to provide holistic, systematic understanding of a research subject, like the urban system, emerge as valuable tools, but data scarcity and theoretical inadequacy pose challenges. The research reviews relevant papers on recent SD model applications in urban sustainability since 2018, categorizing them based on nine key indicators. Among the reviewed papers, data limitations and model assumptions were identified as ma jor challenges in applying SD models to urban sustainability. This led to exploring the transformative potential of big data analytics, a rare approach in this field as identified by this study, to enhance SD models’ empirical foundation. Integrating big data could provide data-driven calibration, potentially improving predictive accuracy and reducing reliance on simplified assumptions. The paper concludes by advocating for new approaches that reduce assumptions and promote real-time applicable models, contributing to a comprehensive understanding of urban sustainability through the synergy of big data and SD models.
基金supported by the National Key Research and Development Program of China(No.2022YFB3203600)the National Natural Science Foundation of China(Nos.12202355,12132013,and 12172323)the Zhejiang Provincial Natural Science Foundation of China(No.LZ22A020003)。
文摘Due to scale effects,micromechanical resonators offer an excellent platform for investigating the intrinsic mechanisms of nonlinear dynamical phenomena and their potential applications.This review focuses on mode-coupled micromechanical resonators,highlighting the latest advancements in four key areas:internal resonance,synchronization,frequency combs,and mode localization.The origin,development,and potential applications of each of these dynamic phenomena within mode-coupled micromechanical systems are investigated,with the goal of inspiring new ideas and directions for researchers in this field.
基金supported by National Natural Science Foundation of China(62104082)Guangdong Basic and Applied Basic Research Foundation(2022A1515010746,2022A1515011228,and 2022B1515120006)the Science and Technology Program of Guangzhou(202201010458).
文摘Gas quenching and vacuum quenching process are widely applied to accelerate solvent volatilization to induce nucleation of perovskites in blade-coating method.In this work,we found these two pre-crystallization processes lead to different order of crystallization dynamics within the perovskite thin film,resulting in the differences of additive distribution.We then tailor-designed an additive molecule named 1,3-bis(4-methoxyphenyl)thiourea to obtain films with fewer defects and holes at the buried interface,and prepared perovskite solar cells with a certified efficiency of 23.75%.Furthermore,this work also demonstrates an efficiency of 20.18%for the large-area perovskite solar module(PSM)with an aperture area of 60.84 cm^(2).The PSM possesses remarkable continuous operation stability for maximum power point tracking of T_(90)>1000 h in ambient air.
基金Research Grants of Senior Research Fellowship in favor of first author(Gloak Majumdar)from Council of Scientific and Industrial Research(CSIR,New Delhi,Government of India)(CSIR-SRF)with Award No.09/1151/(0008)2020-EMR-I.
文摘Objective To evaluate the antibacterial potential of bioactive compounds from Persicaria hydropiper(L.)(P.hydropiper)against bacterial virulence proteins through molecular docking(MD)and experimental validation.Methods Six bioactive compounds from P.hydropiper were investigated:catechin(CAT1),hyperin(HYP1),ombuin(OMB1),pinosylvin(PSV1),quercetin 3-sulfate(QSF1),and scutellarein(SCR1).Their binding affinities and potential binding pockets were assessed through MD against four bacterial target proteins with Protein Data Bank identifiers(PDB IDs):topoisomerase IV from Escherichia coli(E.coli)(PDB ID:3FV5),Staphylococcus aureus(S.aureus)gyrase ATPase binding domain(PDB ID:3U2K),CviR from Chromobacterium violaceum(C.violaceum)(PDB ID:3QP1),and glycosyl hydrolase from Pseudomonas aeruginosa(P.aeruginosa)(PDB ID:5BX9).Molecular dynamics simulations(MDS)were performed on the most promising compound-protein complexes for 50 nanoseconds(ns).Drug-likeness was evaluated using Lipinski's Rule of Five(RO5),followed by absorption,distribution,metabolism,excretion,and toxicity(ADMET)analysis using SwissADME and pkCSM web servers.Antibacterial activity was evaluated through disc diffusion assays,testing both individual compounds and combinations with conventional antibiotics[cefotaxime(CTX1,30μg/disc),ceftazidime(CAZ1,30μg/disc),and piperacillin(PIP1,100μg/disc)].Results MD revealed strong binding affinity(ranging from-9.3 to-5.9 kcal/mol)for all compounds,with CAT1 showing exceptional binding to 3QP1(-9.3 kcal/mol)and 5BX9(-8.4 kcal/mol).MDS confirmed the stability of CAT1-protein complexes with binding free energies of-84.71 kJ/mol(5BX9-CAT1)and-95.59 kJ/mol(3QP1-CAT1).Five compounds(CAT1,SCR1,PSV1,OMB1,and QSF1)complied with Lipinski's RO5 and showed favorable ADMET profiles.All compounds were non-carcinogenic,with CAT1 classified in the lowest toxicity class(VI).In antibacterial assays,CAT1 demonstrated significant activity against both gram-positive bacteria[Streptococcus pneumoniae(S.pneumoniae),S.aureus,and Bacillus cereus(B.cereus)][zone diameter of inhibition(ZDI):10-22 mm]and gram-negative bacteria[Acinetobacter baumannii(A.baumannii),E.coli,and P.aeruginosa](ZDI:14-27 mm).Synergistic effects were observed when CAT1 was combined with antibiotics and the growth inhibitory indices(GII)was 0.69-1.00.Conclusion P.hydropiper bioactive compounds,particularly CAT1,show promising antibacterial potential through multiple mechanisms,including direct inhibition of bacterial virulence proteins and synergistic activity with conventional antibiotics.The favorable pharmacological properties and low toxicity profiles support their potential development as therapeutic agents against bacterial infections.
基金supported by the Natural Science Foundation of Hebei Province(E2024209052)the Youth Scholars Promotion Plan of North China University of Science and Technology(QNTJ202307).
文摘Eutectic high entropy alloys are noted for their excellent castability and comprehensive mechanical properties.The excellent mechanical properties are closely related to the activation and evolution of deformation mechanisms at the atomic scale.In this work,AlCoCrFeNi2.1 alloy is taken as the research object.The mechanical behaviors and deformation mechanisms of the FCC and B2 single crystals with different orientations and the FCC/B2 composites with K-S orientation relationship during nanoindentation processes are systematically studied by molecular dynamics simulations.The results show that the mechanical behaviors of FCC single crystals are significantly orientation-dependent,meanwhile,the indentation force of[110]single crystal is the lowest at the elastic-plastic transition point,and that for[100]single crystal is the lowest in plastic deformation stage.Compared with FCC,the stress for B2 single crystals at the elastic-plastic transition point is higher.However,more deformation systems such as stacking faults,twins and dislocation loops are activated in FCC single crystal during the plastic deformation process,resulting in higher indentation force.For composites,the flow stress increases with the increase of B2 phase thickness during the initial stage of deformation.When indenter penetrates heterogeneous interface,the significantly increased deformation system in FCC phase leads to a significant increase in indentation force.The mechanical behaviors and deformation mechanisms depend on the component single crystal.When the thickness of the component layer is less than 15 nm,the heterogeneous interfaces fail to prevent the dislocation slip and improve the indentation force.The results will enrich the plastic deformation mechanisms of multi-principal eutectic alloys and provide guidance for the design of nanocrystalline metallic materials.
