Understanding the properties of warm dense hydrogen is of key importance for the modeling of compact astrophysical objects and to understand and further optimize inertial confinement fusion applications.The workhorse ...Understanding the properties of warm dense hydrogen is of key importance for the modeling of compact astrophysical objects and to understand and further optimize inertial confinement fusion applications.The workhorse of warm dense matter theory is thermal density functional theory(DFT),which,however,suffers from two limitations:(i)its accuracy can depend on the utilized exchange-correlation functional,which has to be approximated,and(ii)it is generally limited to single-electron properties such as the density distribution.Here,we present a new ansatz combining time-dependent DFT results for the dynamic structure factor S_(ee)(q,ω)with static DFT results for the density response.This allows us to estimate the electron-electron static structure factor S_(ee)(q)of warm dense hydrogen with high accuracy over a broad range of densities and temperatures.In addition to its value for the study of warm dense matter,our work opens up new avenues for the future study of electronic correlations exclusively within the framework of DFT for a host of applications.展开更多
In molybdenum chemistry,the oxidative addition of o-quinone or 1,2-dicarbonyl compounds to molybdenum has been widely used in Mo-catalyzed C—C bond construction.The carbonyl oxidative addition to Mo(0)or Mo(Ⅱ)is the...In molybdenum chemistry,the oxidative addition of o-quinone or 1,2-dicarbonyl compounds to molybdenum has been widely used in Mo-catalyzed C—C bond construction.The carbonyl oxidative addition to Mo(0)or Mo(Ⅱ)is the critical elementary reaction of molybdenum catalysis.However,the relevant density functional theory(DFT)studies are relatively scarce,especially regarding the rational selection of functionals.In this work,14 functionals were employed to investigate the Mo-catalyzed carbonyl oxidative addition step.A benchmark study was carried out to evaluate their performance in structure optimization and energy calculation.Analyses of mean absolute error(MAE)and mean squared error(MSE)indicated that the B3LYP-D3(BJ),TPSSh,and ωB97X-D functionals exhibited superior performance in structure optimization.Using the DLPNO-CCSD(T)functional as the reference,the M06,M06-L,and MN15-L functionals exhibited good performance for energy calculation based on the structures optimized using the B3LYP-D3(BJ)functional.In particular,MN15-L provided the best performance with the smallest MAE and MSE.展开更多
This study investigated the suppressive effects of Armoracia rusticana(AR)and its three main glucosinolates on both free and bound heterocyclic amines(HAs),along with their mechanisms of free radical quenching using d...This study investigated the suppressive effects of Armoracia rusticana(AR)and its three main glucosinolates on both free and bound heterocyclic amines(HAs),along with their mechanisms of free radical quenching using density functional theory.Fish patties were supplemented with varying concentrations of AR(0.5%‒1.5%)and glucosinolates(0.005%‒0.015%),showing a dose-dependent inhibition of HAs and concurrent elimination of free radicals and HAs intermediates.Glucobrassicin demonstrated the highest reactivity,which was verified by frontier orbit analysis and conceptual density functional parameters,consistent with experimental findings.Furthermore,the O-H bond connected to the sulfur atom of glucobrassicin possessed the smallest bond dissociation enthalpy(BDE)value,which indicated that this particular hydrogen atom is most susceptible to react with free radicals.Overall,AR and its glucosinolates,especially glucobrassicin,show promise as natural additives for improving food safety and quality.展开更多
We construct and study numerical solutions corresponding to generalized electrically charged half-monopole in Weinberg-Salam theory,denoted as Type I and Type II solutions.These solutions possess magnetic charge q_(m)...We construct and study numerical solutions corresponding to generalized electrically charged half-monopole in Weinberg-Salam theory,denoted as Type I and Type II solutions.These solutions possess magnetic charge q_(m)=+2nπ/e(-2nπ/e)that is situated along the negative z-axis(positive z-axis)and electric charge q_(e)that depends on the electric charge parameterη,as well as net zero neutral charge.Other properties of this half-dyon configurations such as magnetic dipole moment and angular moment are studied.These solutions are closely related to the Cho-Maison monopole-antimonopole pair reported earlier but possess some distinctive features.Our results also show important implication that a full Cho-Maison monopole can undergo distortion and possesses an axially symmetric tear-drop shape.展开更多
Though the formation of polysulfide is desirable,as it contributes to the capacity build-up,it must not leak into the electrolyte.The loss of polysulfide causes capacity fade,a change in the local chemistry of the ele...Though the formation of polysulfide is desirable,as it contributes to the capacity build-up,it must not leak into the electrolyte.The loss of polysulfide causes capacity fade,a change in the local chemistry of the electrolyte,and anode poisoning.Constant efforts are in progress to find suitable polysulfide-absorbing materials;however,the magical polysulfide absorber is yet to be discovered or developed.Experimental methods alone often fall short in accelerating the investigations may be due to the complex Nature of the testing.This review focuses on the importance of computational methods,particularly density functional theory(DFT),in screening suitable polysulfide absorbers.It highlights the critical role of anchoring materials in improving Na-S battery performance,including pristine and doped graphene,metal–organic frameworks,carbon Nanofibers,vanadium disulfide,MXenes,and metal sulfides.By examining adsorption energies,charge transfer mechanisms,and catalytic properties,this review provides insights into the design of advanced materials that can effectively immobilize polysulfides and enhance battery stability.The review aims to guide future research efforts toward the development of high-performance RT Na-S batteries through a comprehensive understanding of the polysulfide-absorbing materials.展开更多
This study examines the effect of charge on physical features of a gravastar model in the framework of Rastall gravity.A gravastar is an alternative model to a black hole consisting of three separate regions:the inner...This study examines the effect of charge on physical features of a gravastar model in the framework of Rastall gravity.A gravastar is an alternative model to a black hole consisting of three separate regions:the inner sector,the intermediate shell and the outer sector.Different values of the barotropic equation of state(EoS)parameter provide the mathematical basis for these regions.Field equations(FEs)are initially developed for a spherically symmetric spacetime coupled with charged matter distribution.We then use the temporal component of TolmanⅣspacetime to formulate the radial metric potential for both the inner region and intermediate shell.We also apply the matching criteria to ensure smooth matching of exterior and interior spacetimes so that the constants resulting from integrations can be determined.Afterwards,we explore various physical properties of the developed gravastar model such as the proper length,entropy,energy,and others to analyze how shell thickness and charge affect them.It is concluded that,in the background of Rastall theory,a gravastar model exists and serves as a viable alternative to the black hole.展开更多
The effective early warning of surrounding rock mass deformation is crucial in geotechnical engineering for ensuring the safety and stability of underground constructions.This study introduces a novel risk early warni...The effective early warning of surrounding rock mass deformation is crucial in geotechnical engineering for ensuring the safety and stability of underground constructions.This study introduces a novel risk early warning model based on multi-parameter fuzzy comprehensive evaluation,which quantitatively assesses the risk state of the surrounding rock mass.The microseismic(MS)monitoring system is set up for the underground powerhouse.The spatial and temporal distribution of MS events and the frequency characteristics of MS signals are analyzed during the top arch excavation.The early warning indices for characterizing MS spatial aggregation and frequency-energy dispersion are proposed based on the octree theory to assess the deformation of the surrounding rock mass.The risk warning model for the surrounding rock mass in underground engineering is developed through the integration of the formulated index and the frequency characteristics of MS signals.The results indicate that the multiparameter fuzzy comprehensive assessment model can achieve three-dimensional visualization of risk warnings for the surrounding rock mass.The quantitative results regarding warning time and potential deformation areas are highly consistent with the characteristics of MS precursors.These research results can provide an important reference for early warning of surrounding rock mass risk in similar underground projects.展开更多
Waverider design based on osculating theory presents two critical issues:robust specification of design curves and accurate solution of the basic flowfield.Although the existing parametric approaches have advanced rap...Waverider design based on osculating theory presents two critical issues:robust specification of design curves and accurate solution of the basic flowfield.Although the existing parametric approaches have advanced rapid configuration generation through geometric parameterization frameworks,they critically neglect the inherent coupling between aerodynamic constraints and geometric design parameters.To overcome this limitation,an Aerodynamics-Informed Parametric(AIP)method is developed by analytically deriving three waverider design curves and integrating them with the second-order curved shock theory.This method enables rapid waverider surface design while accounting for inflow conditions and shock wave geometry.Three typical waveriders,each featuring distinct combinations of design curves as inputs,are constructed and evaluated through inviscid and viscous numerical simulations to validate the applicability and accuracy of the AIP method.The results indicate that waveriders derived using the AIP method successfully reproduce the preassigned shock waves and original flowfields.Compared to traditional waverider design techniques based on the method of characteristics,the AIP method reduces computation time by approximately 94%,while maintaining errors in the inviscid lift-to-drag ratio,viscous lift-to-drag ratio,and volumetric efficiency below 0.1%,4.0%,and 0.1%,respectively.Additionally,a specially designed model is fabricated for the wind-tunnel tests to analyze the hypersonic aerodynamic performance of the waverider.Both numerical and experimental results confirm the feasibility of the AIP method,making it a promising candidate for waverider design and optimization.展开更多
The subject matter of this paper is the thesis on the underdetermination of theory by experience,in the local account due to Duhem and in the global version due to Quine.This thesis has significant implications concer...The subject matter of this paper is the thesis on the underdetermination of theory by experience,in the local account due to Duhem and in the global version due to Quine.This thesis has significant implications concerning some epistemic uncertainty about the accuracy of the tested predictions of theories.We find this thesis plausible,though more feasible,limited to physical theories,as in Duhem’s approach.We examine the thesis of the impossibility of crucial experiments that Duhem finds implied by his thesis on empirical indeterminacy,as well as the thesis of the possibility of empirically equivalent theories that are logically incompatible,which Quine also finds linked to his thesis on empirical indeterminacy.From a conceptualist approach that acknowledges the abstract character of physical concepts and the idealized nature of physical laws,and assuming Hanson’s thesis on the theory laden of scientific observation,we conclude that the anterior Duhem’s thesis is sound,although the preceding Quine’s thesis does not seem viable.展开更多
This study investigates the thermal and statistical properties of the Dirac oscillator within the framework of two prominent formulations of doubly special relativity(DSR):the Amelino-Camelia and Magueijo-Smolin model...This study investigates the thermal and statistical properties of the Dirac oscillator within the framework of two prominent formulations of doubly special relativity(DSR):the Amelino-Camelia and Magueijo-Smolin models.DSR extends Einstein's special relativity by introducing an additional invariant scale—the Planck energy—leading to modified energy-momentum relations that encode potential quantum-gravitational effects at ultra-high energies.In this context,we derive the modified Dirac equations for both DSR scenarios and analytically determine the corresponding energy spectra.These spectra are subsequently used to compute the partition function and key thermodynamic quantities,including specific heat,by employing the Euler-Maclaurin formula to facilitate an efficient approximation of the partition function.The analysis is restricted to the positive-energy sector,enabled by the exact Foldy-Wouthuysen transformation,which effectively decouples positive and negative energy states.The findings reveal that Planck-scale deformation parameters induce significant modifications in the energy spectrum and thermodynamic behavior of the Dirac oscillator in each DSR framework,thereby offering valuable insights into possible observable imprints of quantum gravitational phenomena in relativistic quantum systems.展开更多
With holism,dynamics,interconnectedness,and emergence as its core characteristics,the Unified Complex Systems Theory(UCST)focuses on the evolutionary laws and intrinsic mechanisms of multi-element,multi-level,and mult...With holism,dynamics,interconnectedness,and emergence as its core characteristics,the Unified Complex Systems Theory(UCST)focuses on the evolutionary laws and intrinsic mechanisms of multi-element,multi-level,and multi-dimensional systems,providing a scientific analytical framework for accurately judging the existence and development of various complex phenomena.The core philosophical views of Marx and Engels,including historical materialism,dialectics,alienation theory,and communism theory,have sparked extensive debates since their proposal-garnering numerous adherents while also facing sharp criticisms-and continue to exert a certain influence on the global intellectual and political arenas.Based on the perspective of the UCST,this paper draws on both the interpretations and developments of their views by proponents such as Lenin,Lukács,and Habermas,as well as the doubts and reflections raised by critics like Popper,Russell,and Hayek.From the dual dimensions of theoretical logic and practical verification,it comprehensively analyzes the theoretical value and inherent limitations of Marx and Engels’core philosophical views.Incorporating practical cases from multiple countries and academic research findings,this study aims to provide a neutral,objective,and pluralistic reference for the rational understanding of Marxist philosophy.展开更多
The fractional quantum Hall effect remains a captivating area in condensed matter physics,characterized by strongly correlated topological order,which manifests as fractionalized excitations and anyonic statistics.Num...The fractional quantum Hall effect remains a captivating area in condensed matter physics,characterized by strongly correlated topological order,which manifests as fractionalized excitations and anyonic statistics.Numerical simulations,such as exact diagonalization,density matrix renormalization groups,matrix product states,and Monte Carlo methods are essential for examining the properties of strongly correlated systems.Recently,density functional theory has been employed in this field within the framework of composite fermion theory.This paper systematically evaluates how density functional theory approaches have addressed fundamental challenges in fractional quantum Hall systems,including ground state and low-energy excitations.Special attention is given to the insights provided by density functional theory regarding composite fermion behavior,edge effects,and the nature of fractional charge and magnetoroton excitations.The discussion critically examines both the advantages and limitations of these approaches,while highlighting the productive interplay between numerical simulations and theoretical models.Future directions are explored,particularly the promising potential of time-dependent density functional theory for modeling non-equilibrium dynamics in quantum Hall systems.展开更多
Human life is not determined by mechanical fatalism or a single material factor;instead,based on the dualistic ontology and active force mechanism in the Unified Complex Systems Theory(UCST),it can be actively designe...Human life is not determined by mechanical fatalism or a single material factor;instead,based on the dualistic ontology and active force mechanism in the Unified Complex Systems Theory(UCST),it can be actively designed under the guidance of mind,in accordance with causal laws,and through systematic interactions.This study integrates the dualistic ontology of UCST,as well as the cooperative mechanism of active force(Fa)and passive force(Fp).Furthermore,by incorporating Master Jiqun’s philosophy of“life design”and the practical principle of“destiny establishment and transformation”from The Four Lessons of Liaofan Yuan,it constructs a three-dimensional framework for life design encompassing the dimensions of science,philosophy,and practice.The significance of this research lies in breaking through the predicament of materialism in the AI(artificial intelligence)era,explaining the autonomy and initiative of life,providing feasible pathways for life design,and ultimately achieving the in-depth integration of scientific rationality and the wisdom of traditional Eastern culture.展开更多
Objective To develop a dual-branch deep learning framework for accurate multi-label classification of fundus diseases,addressing the key limitations of insufficient complementary feature extraction and inadequate cros...Objective To develop a dual-branch deep learning framework for accurate multi-label classification of fundus diseases,addressing the key limitations of insufficient complementary feature extraction and inadequate cross-modal feature fusion in existing automated diagnostic methods.Methods The fundus multi-label classification dataset with 12 disease categories(FMLC-12)dataset was constructed by integrating complementary samples from Ocular Disease Intelligent Recognition(ODIR)and Retinal Fundus Multi-Disease Image Dataset(RFMiD),yielding 6936 fundus images across 12 retinal pathology categories,and the framework was validated on both FMLC-12 and ODIR.Inspired by the holistic multi-regional assessment principle of the Five Wheels theory in traditional Chinese medicine(TCM)ophthalmology,the dualbranch multi-label network(DBMNet)was developed as a novel framework integrating complementary visual feature extraction with pathological correlation modeling.The architecture employed a TransNeXt backbone within a dual-branch design:one branch processed redgreen-blue(RGB)images to capture color-dependent features,such as vascular patterns and lesion morphology,while the other processed grayscale-converted images to enhance subtle textural details and contrast variations.A feature interaction module(FIM)effectively integrated the multi-scale features from both branches.Comprehensive ablation studies were conducted to evaluate the contributions of the dual-branch architecture and the FIM.The performance of DBMNet was compared against four state-of-the-art methods,including EfficientNet Ensemble,transfer learning-based convolutional neural network(CNN),BFENet,and EyeDeep-Net,using mean average precision(mAP),F1-score,and Cohen's kappa coefficient.Results The dual-branch architecture improved mAP by 15.44 percentage points over the single-branch TransNeXt baseline,increasing from 34.41%to 44.24%,and the addition of FIM further boosted mAP to 49.85%.On FMLC-12,DBMNet achieved an mAP of 49.85%,a Cohen’s kappa coefficient of 62.14%,and an F1-score of 70.21%.Compared with BFENet(mAP:45.42%,kappa:46.64%,F1-score:71.34%),DBMNet outperformed it by 4.43 percentage points in mAP and 15.50 percentage points in kappa,while BFENet achieved a marginally higher F1-score.On ODIR,DBMNet achieved an F1-score of 85.50%,comparable to state-of-the-art methods.Conclusion DBMNet effectively integrates RGB and grayscale visual modalities through a dual-branch architecture,significantly improving multi-label fundus disease classification.The framework not only addresses the issue of insufficient feature fusion in existing methods but also demonstrates outstanding performance in balancing detection across both common and rare diseases,providing a promising and clinically applicable pathway for standardized,intelligent fundus disease classification.展开更多
Securing restricted zones such as airports,research facilities,and military bases requires robust and reliable access control mechanisms to prevent unauthorized entry and safeguard critical assets.Face recognition has...Securing restricted zones such as airports,research facilities,and military bases requires robust and reliable access control mechanisms to prevent unauthorized entry and safeguard critical assets.Face recognition has emerged as a key biometric approach for this purpose;however,existing systems are often sensitive to variations in illumination,occlusion,and pose,which degrade their performance in real-world conditions.To address these challenges,this paper proposes a novel hybrid face recognition method that integrates complementary feature descriptors such as Fuzzy-Gabor 2D Fisher Linear Discriminant(FG-2DFLD),Generalized 2D Linear Discriminant Analysis(G2DLDA),andModular-Local Binary Patterns(Modular-LBP)with Dempster–Shafer(DS)evidence theory for decision fusion.The proposed framework extracts global,structural,and local texture features,models them using Gaussian distributions to estimate belief factors,and fuses these belief factors through DS theory to explicitly handle uncertainty and conflict among descriptors.Experimental validation was performed on two widely used benchmark datasets,ORL and Cropped Yale B,achieving recognition rates exceeding 98%,which outperform traditional methods as well as recent deep learning-based approaches.Furthermore,the method demonstrated strong robustness under noisy conditions,maintaining accuracies above 96%with salt-and-pepper and Gaussian noise.These results highlight the effectiveness of the proposed integration strategy in enhancing accuracy,reliability,and resilience compared to single-descriptor and conventional fusion methods.Given its high performance and efficiency,the proposed method shows strong potential for deployment in real-world restricted-zone applications such as smart parking systems,secure facility access,and other high-security domains.展开更多
Objective:To observe the efficacy and safety of TCM syndrome differentiation-guided herbal intervention for patients with five constitutions during the high-risk window period of acute exacerbation of chronic obstruct...Objective:To observe the efficacy and safety of TCM syndrome differentiation-guided herbal intervention for patients with five constitutions during the high-risk window period of acute exacerbation of chronic obstructive pulmonary disease(AECOPD)based on TCM constitution theory.Methods:A total of 300 AECOPD patients in the high-risk window period(54-66 cases for each constitution)were randomly divided into two groups(150 cases each).The control group received fluticasone furoate/umeclidinium/vilanterol inhalation therapy,while the experimental group was additionally given constitution-specific TCM decoctions(e.g.,Erchen Decoction combined with Sanzi Yangqin Decoction for Phlegm-Dampness constitution).The treatment course was 8 weeks with a 6-month follow-up.CAT score,TCM syndrome score,pulmonary function,6-minute walking distance(6MWD),and levels of CRP and IL-6 were observed.Recurrence and safety indicators were recorded.Results:After treatment,all indicators improved significantly in both groups(p<0.05),with the experimental group showing superior improvements in CAT score,TCM syndrome score,FEV1,6MWD,and inflammatory indicators(p<0.01).The recurrence rate was lower in the experimental group during follow-up(p<0.05).No severe adverse reactions or abnormalities in liver/kidney function were observed in either group.Conclusion:TCM syndrome differentiation treatment guided by constitution theory can improve symptoms,quality of life,and pulmonary function,reduce inflammatory levels and recurrence rate in AECOPD patients during the high-risk window period,with good safety.展开更多
Further investigation is warranted into the collaborative function of carbon capture and electrolysis-to-gas conversion technologies within integrated electro-gas energy systems,as well as optimized scheduling that ad...Further investigation is warranted into the collaborative function of carbon capture and electrolysis-to-gas conversion technologies within integrated electro-gas energy systems,as well as optimized scheduling that addresses the variability of wind and solar energy,to promote multi-energy complementarity and energy decarbonization while enhancing the capacity to absorb new energy.This work presents an optimized scheduling model for electro-gas integrated energy systems that include hydrogen storage,utilizing information gap decision theory(IGDT).A model is constructed that integrates the synergistic functions of carbon capture and storage(CCS),power-to-gas(P2G),and gas turbine units through electrical coupling.A carbon ladder trading mechanism is implemented to mitigate carbon emissions inside the system.A day-ahead optimization scheduling model is subsequently built to maximize system operational profit and ensure hydrogen storage safety,while considering economic viability,low-carbon performance,and safety.Secondly,the trinitrotoluene(TNT)equivalent approach and the half-lethal range were employed to quantify the safety concerns associated with hydrogen storage tanks,offering the model optimization guidance and conservative management.Ultimately,the CCS-P2G integrated operation accounted for the unpredictability in wind and solar energy production through the application of information gap decision theory.The model was solved using the GUROBI solver.The findings indicate that the proposed approach diminishes system carbon emissions by 66%,attains complete integration of wind and solar energy,and eliminates hazardous working time for hydrogen storage tanks,reducing it from 10 h to zero.It ensures system safety while guaranteeing profits of at least 90%of the anticipated value,accounting for changes in wind and solar output within±14%.This confirms the model’s efficacy in improving renewable energy integration rates,facilitating low-carbon,cost-effective,and secure system operation,while mitigating the unpredictability of renewable energy production.展开更多
In-situ stress is a key parameter for underground mine design and rock stability analysis.The borehole overcoring technique is widely used for in-situ stress measurement,but the rheological recovery deformation of roc...In-situ stress is a key parameter for underground mine design and rock stability analysis.The borehole overcoring technique is widely used for in-situ stress measurement,but the rheological recovery deformation of rocks after stress relief introduces errors.To improve accuracy,this study proposes an in-situ stress solution theory that incorporates time-dependent stress relief effects.Triaxial stepwise loadingunloading rheological tests on granite and siltstone established quantitative relationships between instantaneous elastic recovery and viscoelastic recovery under different stress levels,confirming their impact on measurement accuracy.By integrating a dual-class elastic deformation recovery model,an improved in-situ stress solution theory was derived.Additionally,accounting for the nonlinear characteristics of rock masses,a determination method for time-dependent nonlinear mechanical parameters was proposed.Based on the CSIRO hollow inclusion strain cell,time-dependent strain correction equations and long-term confining pressure calibration equations were formulated.Finally,the proposed theory was successfully applied at one iron mine(736 m depth)in Xinjiang,China,and one coal mine(510 m depth)in Ningxia,China.Compared to classical theory,the calculated mean stress values showed accuracy improvements of 6.0%and 9.4%,respectively,validating the applicability and reliability of the proposed theory.展开更多
基金partially supported by the Center for Advanced Systems Understanding (CASUS), financed by Germany’s Federal Ministry of Education and Research and the Saxon State Government out of the State Budget approved by the Saxon State Parliamentthe European Union’s Just Transition Fund (JTF) within the project Röntgenlaser Optimierung der Laserfusion (ROLF), Contract No. 5086999001, co-financed by the Saxon State Government out of the State Budget approved by the Saxon State Parliament+3 种基金the European Research Council (ERC) under the European Union’s Horizon 2022 Research and Innovation Programme (Grant Agreement No. 101076233, “PREXTREME”)Computations were performed on a Bull Cluster at the Center for Information Services and High-Performance Computing (ZIH) at Technische Universität Dresden and at the Norddeutscher Verbund für Hoch- und Höchstleistungsrechnen (HLRN) under Grant No. mvp00024support by the National Natural Science Foundation of China under Grant No. 12274171support by the Advanced Materials–National Science and Technology Major Project (Grant No. 2024ZD0606900)
文摘Understanding the properties of warm dense hydrogen is of key importance for the modeling of compact astrophysical objects and to understand and further optimize inertial confinement fusion applications.The workhorse of warm dense matter theory is thermal density functional theory(DFT),which,however,suffers from two limitations:(i)its accuracy can depend on the utilized exchange-correlation functional,which has to be approximated,and(ii)it is generally limited to single-electron properties such as the density distribution.Here,we present a new ansatz combining time-dependent DFT results for the dynamic structure factor S_(ee)(q,ω)with static DFT results for the density response.This allows us to estimate the electron-electron static structure factor S_(ee)(q)of warm dense hydrogen with high accuracy over a broad range of densities and temperatures.In addition to its value for the study of warm dense matter,our work opens up new avenues for the future study of electronic correlations exclusively within the framework of DFT for a host of applications.
基金Project supported by the Fundamental Research Funds for the Central Universities(No.2042025kf0052)。
文摘In molybdenum chemistry,the oxidative addition of o-quinone or 1,2-dicarbonyl compounds to molybdenum has been widely used in Mo-catalyzed C—C bond construction.The carbonyl oxidative addition to Mo(0)or Mo(Ⅱ)is the critical elementary reaction of molybdenum catalysis.However,the relevant density functional theory(DFT)studies are relatively scarce,especially regarding the rational selection of functionals.In this work,14 functionals were employed to investigate the Mo-catalyzed carbonyl oxidative addition step.A benchmark study was carried out to evaluate their performance in structure optimization and energy calculation.Analyses of mean absolute error(MAE)and mean squared error(MSE)indicated that the B3LYP-D3(BJ),TPSSh,and ωB97X-D functionals exhibited superior performance in structure optimization.Using the DLPNO-CCSD(T)functional as the reference,the M06,M06-L,and MN15-L functionals exhibited good performance for energy calculation based on the structures optimized using the B3LYP-D3(BJ)functional.In particular,MN15-L provided the best performance with the smallest MAE and MSE.
基金supported by the National Natural Science Foundation of China(32302258,32172317)the Science and Technology Innovation Program of Hunan Province(2024RC3185)+1 种基金Hunan Provincial Natural Science Foundation of China(2023JJ40317)Changsha Municipal Natural Science Foundation(kq2202223).
文摘This study investigated the suppressive effects of Armoracia rusticana(AR)and its three main glucosinolates on both free and bound heterocyclic amines(HAs),along with their mechanisms of free radical quenching using density functional theory.Fish patties were supplemented with varying concentrations of AR(0.5%‒1.5%)and glucosinolates(0.005%‒0.015%),showing a dose-dependent inhibition of HAs and concurrent elimination of free radicals and HAs intermediates.Glucobrassicin demonstrated the highest reactivity,which was verified by frontier orbit analysis and conceptual density functional parameters,consistent with experimental findings.Furthermore,the O-H bond connected to the sulfur atom of glucobrassicin possessed the smallest bond dissociation enthalpy(BDE)value,which indicated that this particular hydrogen atom is most susceptible to react with free radicals.Overall,AR and its glucosinolates,especially glucobrassicin,show promise as natural additives for improving food safety and quality.
文摘We construct and study numerical solutions corresponding to generalized electrically charged half-monopole in Weinberg-Salam theory,denoted as Type I and Type II solutions.These solutions possess magnetic charge q_(m)=+2nπ/e(-2nπ/e)that is situated along the negative z-axis(positive z-axis)and electric charge q_(e)that depends on the electric charge parameterη,as well as net zero neutral charge.Other properties of this half-dyon configurations such as magnetic dipole moment and angular moment are studied.These solutions are closely related to the Cho-Maison monopole-antimonopole pair reported earlier but possess some distinctive features.Our results also show important implication that a full Cho-Maison monopole can undergo distortion and possesses an axially symmetric tear-drop shape.
基金supported by the Indian Institute of Technology Delhi (IIT Delhi)
文摘Though the formation of polysulfide is desirable,as it contributes to the capacity build-up,it must not leak into the electrolyte.The loss of polysulfide causes capacity fade,a change in the local chemistry of the electrolyte,and anode poisoning.Constant efforts are in progress to find suitable polysulfide-absorbing materials;however,the magical polysulfide absorber is yet to be discovered or developed.Experimental methods alone often fall short in accelerating the investigations may be due to the complex Nature of the testing.This review focuses on the importance of computational methods,particularly density functional theory(DFT),in screening suitable polysulfide absorbers.It highlights the critical role of anchoring materials in improving Na-S battery performance,including pristine and doped graphene,metal–organic frameworks,carbon Nanofibers,vanadium disulfide,MXenes,and metal sulfides.By examining adsorption energies,charge transfer mechanisms,and catalytic properties,this review provides insights into the design of advanced materials that can effectively immobilize polysulfides and enhance battery stability.The review aims to guide future research efforts toward the development of high-performance RT Na-S batteries through a comprehensive understanding of the polysulfide-absorbing materials.
文摘This study examines the effect of charge on physical features of a gravastar model in the framework of Rastall gravity.A gravastar is an alternative model to a black hole consisting of three separate regions:the inner sector,the intermediate shell and the outer sector.Different values of the barotropic equation of state(EoS)parameter provide the mathematical basis for these regions.Field equations(FEs)are initially developed for a spherically symmetric spacetime coupled with charged matter distribution.We then use the temporal component of TolmanⅣspacetime to formulate the radial metric potential for both the inner region and intermediate shell.We also apply the matching criteria to ensure smooth matching of exterior and interior spacetimes so that the constants resulting from integrations can be determined.Afterwards,we explore various physical properties of the developed gravastar model such as the proper length,entropy,energy,and others to analyze how shell thickness and charge affect them.It is concluded that,in the background of Rastall theory,a gravastar model exists and serves as a viable alternative to the black hole.
基金support from the Sichuan Science and Technology Program(Grant No.2023NSFSC0812).
文摘The effective early warning of surrounding rock mass deformation is crucial in geotechnical engineering for ensuring the safety and stability of underground constructions.This study introduces a novel risk early warning model based on multi-parameter fuzzy comprehensive evaluation,which quantitatively assesses the risk state of the surrounding rock mass.The microseismic(MS)monitoring system is set up for the underground powerhouse.The spatial and temporal distribution of MS events and the frequency characteristics of MS signals are analyzed during the top arch excavation.The early warning indices for characterizing MS spatial aggregation and frequency-energy dispersion are proposed based on the octree theory to assess the deformation of the surrounding rock mass.The risk warning model for the surrounding rock mass in underground engineering is developed through the integration of the formulated index and the frequency characteristics of MS signals.The results indicate that the multiparameter fuzzy comprehensive assessment model can achieve three-dimensional visualization of risk warnings for the surrounding rock mass.The quantitative results regarding warning time and potential deformation areas are highly consistent with the characteristics of MS precursors.These research results can provide an important reference for early warning of surrounding rock mass risk in similar underground projects.
基金supported by the National Natural Science Foundation of China(Nos.U21B6003,U20A2069,and 12202372)the China Postdoctoral Science Foundation(No.2022M712653)。
文摘Waverider design based on osculating theory presents two critical issues:robust specification of design curves and accurate solution of the basic flowfield.Although the existing parametric approaches have advanced rapid configuration generation through geometric parameterization frameworks,they critically neglect the inherent coupling between aerodynamic constraints and geometric design parameters.To overcome this limitation,an Aerodynamics-Informed Parametric(AIP)method is developed by analytically deriving three waverider design curves and integrating them with the second-order curved shock theory.This method enables rapid waverider surface design while accounting for inflow conditions and shock wave geometry.Three typical waveriders,each featuring distinct combinations of design curves as inputs,are constructed and evaluated through inviscid and viscous numerical simulations to validate the applicability and accuracy of the AIP method.The results indicate that waveriders derived using the AIP method successfully reproduce the preassigned shock waves and original flowfields.Compared to traditional waverider design techniques based on the method of characteristics,the AIP method reduces computation time by approximately 94%,while maintaining errors in the inviscid lift-to-drag ratio,viscous lift-to-drag ratio,and volumetric efficiency below 0.1%,4.0%,and 0.1%,respectively.Additionally,a specially designed model is fabricated for the wind-tunnel tests to analyze the hypersonic aerodynamic performance of the waverider.Both numerical and experimental results confirm the feasibility of the AIP method,making it a promising candidate for waverider design and optimization.
文摘The subject matter of this paper is the thesis on the underdetermination of theory by experience,in the local account due to Duhem and in the global version due to Quine.This thesis has significant implications concerning some epistemic uncertainty about the accuracy of the tested predictions of theories.We find this thesis plausible,though more feasible,limited to physical theories,as in Duhem’s approach.We examine the thesis of the impossibility of crucial experiments that Duhem finds implied by his thesis on empirical indeterminacy,as well as the thesis of the possibility of empirically equivalent theories that are logically incompatible,which Quine also finds linked to his thesis on empirical indeterminacy.From a conceptualist approach that acknowledges the abstract character of physical concepts and the idealized nature of physical laws,and assuming Hanson’s thesis on the theory laden of scientific observation,we conclude that the anterior Duhem’s thesis is sound,although the preceding Quine’s thesis does not seem viable.
基金funded by the Science Committee of the Ministry of Science and Higher Education of the Republic of Kazakhstan,Program No.BR24992759。
文摘This study investigates the thermal and statistical properties of the Dirac oscillator within the framework of two prominent formulations of doubly special relativity(DSR):the Amelino-Camelia and Magueijo-Smolin models.DSR extends Einstein's special relativity by introducing an additional invariant scale—the Planck energy—leading to modified energy-momentum relations that encode potential quantum-gravitational effects at ultra-high energies.In this context,we derive the modified Dirac equations for both DSR scenarios and analytically determine the corresponding energy spectra.These spectra are subsequently used to compute the partition function and key thermodynamic quantities,including specific heat,by employing the Euler-Maclaurin formula to facilitate an efficient approximation of the partition function.The analysis is restricted to the positive-energy sector,enabled by the exact Foldy-Wouthuysen transformation,which effectively decouples positive and negative energy states.The findings reveal that Planck-scale deformation parameters induce significant modifications in the energy spectrum and thermodynamic behavior of the Dirac oscillator in each DSR framework,thereby offering valuable insights into possible observable imprints of quantum gravitational phenomena in relativistic quantum systems.
基金supported by the start-up funding from Westlake University under Grant Number 041030150118the scientific research project of Westlake University“Theoretical Research and Demonstration Application of Complex Systems and Deep-Sea Technology(Phase I)”under Grant Number WU2025A006.
文摘With holism,dynamics,interconnectedness,and emergence as its core characteristics,the Unified Complex Systems Theory(UCST)focuses on the evolutionary laws and intrinsic mechanisms of multi-element,multi-level,and multi-dimensional systems,providing a scientific analytical framework for accurately judging the existence and development of various complex phenomena.The core philosophical views of Marx and Engels,including historical materialism,dialectics,alienation theory,and communism theory,have sparked extensive debates since their proposal-garnering numerous adherents while also facing sharp criticisms-and continue to exert a certain influence on the global intellectual and political arenas.Based on the perspective of the UCST,this paper draws on both the interpretations and developments of their views by proponents such as Lenin,Lukács,and Habermas,as well as the doubts and reflections raised by critics like Popper,Russell,and Hayek.From the dual dimensions of theoretical logic and practical verification,it comprehensively analyzes the theoretical value and inherent limitations of Marx and Engels’core philosophical views.Incorporating practical cases from multiple countries and academic research findings,this study aims to provide a neutral,objective,and pluralistic reference for the rational understanding of Marxist philosophy.
基金supported by National Natural Science Foundation of China under Grant Nos.12474140 and 12347101supported by National Natural Science Foundation of China under Grant No.12204432+1 种基金supported by the graduate research and innovation foundation of Chongqing,China under Grant No.CYB25066the inaugural Doctoral Student Special Project of the China Association for Science and Technology Young Talents Lifting Program(2024)。
文摘The fractional quantum Hall effect remains a captivating area in condensed matter physics,characterized by strongly correlated topological order,which manifests as fractionalized excitations and anyonic statistics.Numerical simulations,such as exact diagonalization,density matrix renormalization groups,matrix product states,and Monte Carlo methods are essential for examining the properties of strongly correlated systems.Recently,density functional theory has been employed in this field within the framework of composite fermion theory.This paper systematically evaluates how density functional theory approaches have addressed fundamental challenges in fractional quantum Hall systems,including ground state and low-energy excitations.Special attention is given to the insights provided by density functional theory regarding composite fermion behavior,edge effects,and the nature of fractional charge and magnetoroton excitations.The discussion critically examines both the advantages and limitations of these approaches,while highlighting the productive interplay between numerical simulations and theoretical models.Future directions are explored,particularly the promising potential of time-dependent density functional theory for modeling non-equilibrium dynamics in quantum Hall systems.
基金supported by the start-up funding from Westlake University under Grant Number 041030150118 and the scientific research project of Westlake University“Theoretical Research and Demonstration Application of Complex Systems and Deep-Sea Technology(Phase I)”under Grant Number WU2025A006.
文摘Human life is not determined by mechanical fatalism or a single material factor;instead,based on the dualistic ontology and active force mechanism in the Unified Complex Systems Theory(UCST),it can be actively designed under the guidance of mind,in accordance with causal laws,and through systematic interactions.This study integrates the dualistic ontology of UCST,as well as the cooperative mechanism of active force(Fa)and passive force(Fp).Furthermore,by incorporating Master Jiqun’s philosophy of“life design”and the practical principle of“destiny establishment and transformation”from The Four Lessons of Liaofan Yuan,it constructs a three-dimensional framework for life design encompassing the dimensions of science,philosophy,and practice.The significance of this research lies in breaking through the predicament of materialism in the AI(artificial intelligence)era,explaining the autonomy and initiative of life,providing feasible pathways for life design,and ultimately achieving the in-depth integration of scientific rationality and the wisdom of traditional Eastern culture.
基金Natural Science Foundation of Hunan Province(2025JJ90031)Key Research and Development Program of Hunan Province of China(23A0273)Hunan Provincial Administration of Traditional Chinese Medicine(A2023048).
文摘Objective To develop a dual-branch deep learning framework for accurate multi-label classification of fundus diseases,addressing the key limitations of insufficient complementary feature extraction and inadequate cross-modal feature fusion in existing automated diagnostic methods.Methods The fundus multi-label classification dataset with 12 disease categories(FMLC-12)dataset was constructed by integrating complementary samples from Ocular Disease Intelligent Recognition(ODIR)and Retinal Fundus Multi-Disease Image Dataset(RFMiD),yielding 6936 fundus images across 12 retinal pathology categories,and the framework was validated on both FMLC-12 and ODIR.Inspired by the holistic multi-regional assessment principle of the Five Wheels theory in traditional Chinese medicine(TCM)ophthalmology,the dualbranch multi-label network(DBMNet)was developed as a novel framework integrating complementary visual feature extraction with pathological correlation modeling.The architecture employed a TransNeXt backbone within a dual-branch design:one branch processed redgreen-blue(RGB)images to capture color-dependent features,such as vascular patterns and lesion morphology,while the other processed grayscale-converted images to enhance subtle textural details and contrast variations.A feature interaction module(FIM)effectively integrated the multi-scale features from both branches.Comprehensive ablation studies were conducted to evaluate the contributions of the dual-branch architecture and the FIM.The performance of DBMNet was compared against four state-of-the-art methods,including EfficientNet Ensemble,transfer learning-based convolutional neural network(CNN),BFENet,and EyeDeep-Net,using mean average precision(mAP),F1-score,and Cohen's kappa coefficient.Results The dual-branch architecture improved mAP by 15.44 percentage points over the single-branch TransNeXt baseline,increasing from 34.41%to 44.24%,and the addition of FIM further boosted mAP to 49.85%.On FMLC-12,DBMNet achieved an mAP of 49.85%,a Cohen’s kappa coefficient of 62.14%,and an F1-score of 70.21%.Compared with BFENet(mAP:45.42%,kappa:46.64%,F1-score:71.34%),DBMNet outperformed it by 4.43 percentage points in mAP and 15.50 percentage points in kappa,while BFENet achieved a marginally higher F1-score.On ODIR,DBMNet achieved an F1-score of 85.50%,comparable to state-of-the-art methods.Conclusion DBMNet effectively integrates RGB and grayscale visual modalities through a dual-branch architecture,significantly improving multi-label fundus disease classification.The framework not only addresses the issue of insufficient feature fusion in existing methods but also demonstrates outstanding performance in balancing detection across both common and rare diseases,providing a promising and clinically applicable pathway for standardized,intelligent fundus disease classification.
文摘Securing restricted zones such as airports,research facilities,and military bases requires robust and reliable access control mechanisms to prevent unauthorized entry and safeguard critical assets.Face recognition has emerged as a key biometric approach for this purpose;however,existing systems are often sensitive to variations in illumination,occlusion,and pose,which degrade their performance in real-world conditions.To address these challenges,this paper proposes a novel hybrid face recognition method that integrates complementary feature descriptors such as Fuzzy-Gabor 2D Fisher Linear Discriminant(FG-2DFLD),Generalized 2D Linear Discriminant Analysis(G2DLDA),andModular-Local Binary Patterns(Modular-LBP)with Dempster–Shafer(DS)evidence theory for decision fusion.The proposed framework extracts global,structural,and local texture features,models them using Gaussian distributions to estimate belief factors,and fuses these belief factors through DS theory to explicitly handle uncertainty and conflict among descriptors.Experimental validation was performed on two widely used benchmark datasets,ORL and Cropped Yale B,achieving recognition rates exceeding 98%,which outperform traditional methods as well as recent deep learning-based approaches.Furthermore,the method demonstrated strong robustness under noisy conditions,maintaining accuracies above 96%with salt-and-pepper and Gaussian noise.These results highlight the effectiveness of the proposed integration strategy in enhancing accuracy,reliability,and resilience compared to single-descriptor and conventional fusion methods.Given its high performance and efficiency,the proposed method shows strong potential for deployment in real-world restricted-zone applications such as smart parking systems,secure facility access,and other high-security domains.
基金Longquan Yi District Health Bureau Project(Project No.:WJKY2023009)。
文摘Objective:To observe the efficacy and safety of TCM syndrome differentiation-guided herbal intervention for patients with five constitutions during the high-risk window period of acute exacerbation of chronic obstructive pulmonary disease(AECOPD)based on TCM constitution theory.Methods:A total of 300 AECOPD patients in the high-risk window period(54-66 cases for each constitution)were randomly divided into two groups(150 cases each).The control group received fluticasone furoate/umeclidinium/vilanterol inhalation therapy,while the experimental group was additionally given constitution-specific TCM decoctions(e.g.,Erchen Decoction combined with Sanzi Yangqin Decoction for Phlegm-Dampness constitution).The treatment course was 8 weeks with a 6-month follow-up.CAT score,TCM syndrome score,pulmonary function,6-minute walking distance(6MWD),and levels of CRP and IL-6 were observed.Recurrence and safety indicators were recorded.Results:After treatment,all indicators improved significantly in both groups(p<0.05),with the experimental group showing superior improvements in CAT score,TCM syndrome score,FEV1,6MWD,and inflammatory indicators(p<0.01).The recurrence rate was lower in the experimental group during follow-up(p<0.05).No severe adverse reactions or abnormalities in liver/kidney function were observed in either group.Conclusion:TCM syndrome differentiation treatment guided by constitution theory can improve symptoms,quality of life,and pulmonary function,reduce inflammatory levels and recurrence rate in AECOPD patients during the high-risk window period,with good safety.
文摘Further investigation is warranted into the collaborative function of carbon capture and electrolysis-to-gas conversion technologies within integrated electro-gas energy systems,as well as optimized scheduling that addresses the variability of wind and solar energy,to promote multi-energy complementarity and energy decarbonization while enhancing the capacity to absorb new energy.This work presents an optimized scheduling model for electro-gas integrated energy systems that include hydrogen storage,utilizing information gap decision theory(IGDT).A model is constructed that integrates the synergistic functions of carbon capture and storage(CCS),power-to-gas(P2G),and gas turbine units through electrical coupling.A carbon ladder trading mechanism is implemented to mitigate carbon emissions inside the system.A day-ahead optimization scheduling model is subsequently built to maximize system operational profit and ensure hydrogen storage safety,while considering economic viability,low-carbon performance,and safety.Secondly,the trinitrotoluene(TNT)equivalent approach and the half-lethal range were employed to quantify the safety concerns associated with hydrogen storage tanks,offering the model optimization guidance and conservative management.Ultimately,the CCS-P2G integrated operation accounted for the unpredictability in wind and solar energy production through the application of information gap decision theory.The model was solved using the GUROBI solver.The findings indicate that the proposed approach diminishes system carbon emissions by 66%,attains complete integration of wind and solar energy,and eliminates hazardous working time for hydrogen storage tanks,reducing it from 10 h to zero.It ensures system safety while guaranteeing profits of at least 90%of the anticipated value,accounting for changes in wind and solar output within±14%.This confirms the model’s efficacy in improving renewable energy integration rates,facilitating low-carbon,cost-effective,and secure system operation,while mitigating the unpredictability of renewable energy production.
基金supported by the National Science and Technology Major Project of the Ministry of Science and Technology of China(No.2024ZD1700201)the National Natural Science Foundation of China(Nos.U2034206,51974014 and 51574014)+1 种基金the Guangdong Basic and Applied Basic Research Foundation(No.2024A1515011631)the National Key Research and Development Project of China(No.2022YFC3004601)。
文摘In-situ stress is a key parameter for underground mine design and rock stability analysis.The borehole overcoring technique is widely used for in-situ stress measurement,but the rheological recovery deformation of rocks after stress relief introduces errors.To improve accuracy,this study proposes an in-situ stress solution theory that incorporates time-dependent stress relief effects.Triaxial stepwise loadingunloading rheological tests on granite and siltstone established quantitative relationships between instantaneous elastic recovery and viscoelastic recovery under different stress levels,confirming their impact on measurement accuracy.By integrating a dual-class elastic deformation recovery model,an improved in-situ stress solution theory was derived.Additionally,accounting for the nonlinear characteristics of rock masses,a determination method for time-dependent nonlinear mechanical parameters was proposed.Based on the CSIRO hollow inclusion strain cell,time-dependent strain correction equations and long-term confining pressure calibration equations were formulated.Finally,the proposed theory was successfully applied at one iron mine(736 m depth)in Xinjiang,China,and one coal mine(510 m depth)in Ningxia,China.Compared to classical theory,the calculated mean stress values showed accuracy improvements of 6.0%and 9.4%,respectively,validating the applicability and reliability of the proposed theory.
