The modeling and dynamical analysis of discrete chaotic systems is a vital research field,and various chaotic maps have been developed using mathematical and control-theoretic approaches.However,physical circuit desig...The modeling and dynamical analysis of discrete chaotic systems is a vital research field,and various chaotic maps have been developed using mathematical and control-theoretic approaches.However,physical circuit design of mathematically defined discrete chaotic systems and the computation of their energy functions remain challenging and open problems.In this study,a two-dimensional(2D)chaotic map is constructed using an open-loop modulation coupling method,and its dynamical characteristics are analyzed using bifurcation diagrams.Lyapunov exponents(LEs)and spectral entropy(SE)complexity are also inspected under different parameter configurations.Furthermore,the proposed chaotic map is expressed using two distinct physical memristive circuits:one is composed of a magnetic flux-controlled memristor,a nonlinear resistor,and a capacitor;the other utilizes a charge-controlled memristor,a nonlinear resistor,and an inductor.Moreover,two energy functions are derived from the two memristor-coupled circuits for the proposed chaotic map.The results demonstrate that the mathematical model of the discrete chaotic system can be effectively expressed through these two nonlinear circuits.Our study offers a theoretical foundation and viable methodology for the physical circuit representation of discrete chaotic systems and determination of their energy functions.展开更多
As a novel class of purely organic fluores-cent materials,multiple resonance thermal-ly activated delayed fluorescence(MR-TADF)compounds hold significant promise for next-generation display technologies.The efficiency...As a novel class of purely organic fluores-cent materials,multiple resonance thermal-ly activated delayed fluorescence(MR-TADF)compounds hold significant promise for next-generation display technologies.The efficiency of exciton utilization and the overall performance of organic light-emit-ting devices are closely linked to the singlet-triplet energy gap(ΔE_(ST))of MR-TADF emitters.Identifying an economic and accu-rate theoretical approach to predictΔE_(ST)would be beneficial for high-throughput screening and facilitate the inverse design of MR-TADF molecules.In this study,we evaluated the S_(1)state energy(E(S_(1))),T_(1)state ener-gy(E(T_(1))),andΔE_(ST)using three different physical interpretations:adiabatic excitation ener-gy,vertical absorption energy,and vertical emission energy.We employed the time-depen-dent density functional theory(TDDFT)and delta self-consistent field(ΔSCF)methods to calculate E(S_(1)),E(T_(1)),andΔE_(ST)for 20 MR-TADF molecules reported in the literature.We compared these calculated values with experimental data obtained from fluorescence spec-troscopy at room-temperature(or 77 K)and phosphorescence spectroscopy conducted at 77 K.Our findings indicate that the vertical absorption energy at the S0 state minimum,deter-mined by theΔSCF method,accurately predicts the S_(1)state energy.Similarly,the vertical absorption energy at the S0 state minimum,calculated using the TDDFT method,effectively predicts the T_(1)state energy.TheΔE_(ST)derived from the difference between these two excita-tion energies exhibited the smallest mean absolute error of only 0.039 eV compared to the ex-perimental values.This combination represents the most accurate and cost-effective method reported to date for predicting theΔE_(ST)of MR-TADF molecules,and can be integrated into AI-driven inverse design workflows for new emitters.展开更多
The rapid evolution of unmanned aerial vehicle(UAV)technology and autonomous capabilities has positioned UAV as promising last-mile delivery means.Vehicle and onboard UAV collaborative delivery is introduced as a nove...The rapid evolution of unmanned aerial vehicle(UAV)technology and autonomous capabilities has positioned UAV as promising last-mile delivery means.Vehicle and onboard UAV collaborative delivery is introduced as a novel delivery mode.Spatiotemporal collaboration,along with energy consumption with payload and wind conditions play important roles in delivery route planning.This paper introduces the traveling salesman problem with time window and onboard UAV(TSPTWOUAV)and emphasizes the consideration of real-world scenarios,focusing on time collaboration and energy consumption with wind and payload.To address this,a mixed integer linear programming(MILP)model is formulated to minimize the energy consumption costs of vehicle and UAV.Furthermore,an adaptive large neighborhood search(ALNS)algorithm is applied to identify high-quality solutions efficiently.The effectiveness of the proposed model and algorithm is validated through numerical tests on real geographic instances and sensitivity analysis of key parameters is conducted.展开更多
Triboelectric nanogenerators(TENGs)offer a selfsustaining power solution for marine regions abundant in resources but constrained by energy availability.Since their pioneering use in wave energy harvesting in 2014,nea...Triboelectric nanogenerators(TENGs)offer a selfsustaining power solution for marine regions abundant in resources but constrained by energy availability.Since their pioneering use in wave energy harvesting in 2014,nearly a decade of advancements has yielded nearly thousands of research articles in this domain.Researchers have developed various TENG device structures with diverse functionalities to facilitate their commercial deployment.Nonetheless,there is a gap in comprehensive summaries and performance evaluations of TENG structural designs.This paper delineates six innovative structural designs,focusing on enhancing internal device output and adapting to external environments:high space utilization,hybrid generator,mechanical gain,broadband response,multi-directional operation,and hybrid energy-harvesting systems.We summarize the prevailing trends in device structure design identified by the research community.Furthermore,we conduct a meticulous comparison of the electrical performance of these devices under motorized,simulated wave,and real marine conditions,while also assessing their sustainability in terms of device durability and mechanical robustness.In conclusion,the paper outlines future research avenues and discusses the obstacles encountered in the TENG field.This review aims to offer valuable perspectives for ongoing research and to advance the progress and application of TENG technology.展开更多
The fabrication of Invar/MnCu functionally graded material(FGM)through directed energy deposition(DED)can satisfy the demands for precision devices in aerospace,providing lightweight properties and integrating thermal...The fabrication of Invar/MnCu functionally graded material(FGM)through directed energy deposition(DED)can satisfy the demands for precision devices in aerospace,providing lightweight properties and integrating thermal stability and vibration damping capabilities.However,basic research on Invar/MnCu FGM is still lacking,hindering its potential applications.To address this gap,this study was conducted using mixed powders and consistent process parameters to print experiments for Invar/MnCu FGM and homogeneous samples.Phases,microstructures,compositions,and thermal expansion properties were thoroughly examined.Three types of defects were detected in the Invar/MnCu FGM sample:unmelted Invar 36 powders,cracks,and pores.The mechanism of unmelted powders was deeply discussed,attributing it to material properties influencing laser absorptivity,the required time for melting powder,and effects on solidus temperature.The mechanism of cracks was also discussed,attributing it to theγ-Fe dendritic structure causing low melting point metal to form an intergranular liquid film,harmful secondary phases mismatched with the terminal alloy,and obvious tensile stresses during the DED process.Additionally,an effective strategy was proposed to reduce defects in Invar/MnCu FGM.After optimization,the specimens exhibited excellent tensile properties,with a yield strength of 262±5 MPa,an ultimate tensile strength of 316±7 MPa,and an elongation of 3%±1%.This research provides valuable references and insights for subsequent work,offering robust support for better understanding and designing other FGM.展开更多
The nanofluid-based direct absorption solar collector(NDASC)ensures that solar radiation passing through the tube wall is directly absorbed by the nanofluid,reducing thermal resistance in the energy transfer process.H...The nanofluid-based direct absorption solar collector(NDASC)ensures that solar radiation passing through the tube wall is directly absorbed by the nanofluid,reducing thermal resistance in the energy transfer process.However,further exploration is required to suppress the outward thermal losses from the nanofluid at high temperatures.Herein,this paper proposes a novel NDASC in which the outer surface of the collector tube is covered with functional coatings and a three-dimensional computational fluid dynamics model is established to study the energy flow distributions on the collector within the temperature range of 400-600 K.When the nanofluid’s absorption coefficient reaches 80 m^(-1),the NDASC shows the optimal thermal performance,and the NDASC with local Sn-In_(2)O_(3) coating achieves a 7.8% improvement in thermal efficiency at 400 K compared to the original NDASC.Furthermore,hybrid coatings with Sn In_(2)O_(3)/WTi-Al_(2)O_(3) are explored,and the optimal coverage angles are determined.The NDASC with such coatings shows a 10.22%-17.9% increase in thermal efficiency compared to the original NDASC and a 7.6%-19.5% increase compared to the traditional surface-type solar collectors,demonstrating the effectiveness of the proposed energy flow control strategy for DASCs.展开更多
Crystal structure prediction aims to predict stable and easily experimentally synthesized materials,which accelerates the discovery of new materials.It is worth noting that the stability of materials is the basis for ...Crystal structure prediction aims to predict stable and easily experimentally synthesized materials,which accelerates the discovery of new materials.It is worth noting that the stability of materials is the basis for ensuring high performance and reliable application of materials.Among which,the thermodynamic and molecular dynamics stability is especially important.Therefore,this paper proposes a method to predict stable crystal structures using formation energy and Lennard-Jones potential as evaluation indicators.Specifically,we use graph neural network models to predict the formation energy of crystals,and employ empirical formulas to calculate the Lennard-Jones potential.Then,we apply Bayesian optimization algorithms to search for crystal structures with low formation energy and Lennard-Jones potential approaching zero,in order to ensure the thermodynamic stability and dynamics stability of materials.In addition,considering the impact of the bonding situation between atoms in the crystal on the structural stability,this article uses contact map to analyze the atomic bonding situation of each crystal to screen out more stable materials.Finally,the experimental results show that the method we proposed can not only reduce the time for crystal structure prediction,but also ensure the stability of crystal materials.展开更多
This paper proposes a novel three-directional functionally graded(3D FG)vibration energy harvesting model based on a bimorph pipe structure.A rectangular pipe has material properties that vary continuously along the a...This paper proposes a novel three-directional functionally graded(3D FG)vibration energy harvesting model based on a bimorph pipe structure.A rectangular pipe has material properties that vary continuously along the axial,width,and height directions,and a steady fluid flows inside the pipe.Two piezoelectric layers are attached to the upper and lower surfaces of the pipe,and are connected in series with a load resistance.The output electricity is predicted theoretically and validated by finite element(FE) simulation.The complex mechanisms regulating the energy harvesting performance are investigated,focusing particularly on the effects of 3D FG material(FGM) parameters,load resistance,fluid-structure interaction(FSI),and geometry.Numerical results indicate that among several material gradient parameters,the axial gradient index has the most significant impact.Increasing the axial and height gradient indices can markedly enhance the energy harvesting performance.The optimal resistances differ between the first two modes.Overall,the maximum power is generated at lower resistances.The FSI effect can also improve the energy harvesting performance;however,higher flow velocities may destabilize the system,causing failure of harvesting energy.This research is capable of providing new insights into the design of a pipe energy harvester in engineering applications.展开更多
With the rapid development of low-altitude economy and unmanned aerial vehicles (UAVs) deployment technology, aerial-ground collaborative delivery (AGCD) is emerging as a novel mode of last-mile delivery, where the ve...With the rapid development of low-altitude economy and unmanned aerial vehicles (UAVs) deployment technology, aerial-ground collaborative delivery (AGCD) is emerging as a novel mode of last-mile delivery, where the vehicle and its onboard UAVs are utilized efficiently. Vehicles not only provide delivery services to customers but also function as mobile ware-houses and launch/recovery platforms for UAVs. This paper addresses the vehicle routing problem with UAVs considering time window and UAV multi-delivery (VRPU-TW&MD). A mixed integer linear programming (MILP) model is developed to mini-mize delivery costs while incorporating constraints related to UAV energy consumption. Subsequently, a micro-evolution aug-mented large neighborhood search (MEALNS) algorithm incor-porating adaptive large neighborhood search (ALNS) and micro-evolution mechanism is proposed. Numerical experiments demonstrate the effectiveness of both the model and algorithm in solving the VRPU-TW&MD. The impact of key parameters on delivery performance is explored by sensitivity analysis.展开更多
Wood,once regarded primarily as a structural material,possesses rich physicochemical complexity that has long been underexplored.In the context of industrialization and carbon imbalance,it is now emerging as a renewab...Wood,once regarded primarily as a structural material,possesses rich physicochemical complexity that has long been underexplored.In the context of industrialization and carbon imbalance,it is now emerging as a renewable and multifunctional platform for green nanotechnologies.Recent advances in wood nanotechnology have enabled the transformation of natural wood into programmable substrates with tailored nanoarchitectures,establishing it as a representative class of bio-based nanomaterials.This review systematically categorizes wood-specific nanoengineering strategies—including thermal carbonization,laser-induced graphenization,targeted delignification,nanomaterial integration,and mechanical processing—highlighting their mechanisms and impacts on wood's multiscale structural and functional properties.Importantly,these functionalization strategies can be flexibly combined in a modular,“Lego-like”manner,enabling wood to be reconfigured and optimized for diverse application scenarios.We summarize recent progress in applying functionalized wood to sustainable technologies such as energy storage(e.g.,metal-ion batteries,Zn-air systems,supercapacitors),water treatment(e.g.,adsorption,photothermal filtration,catalytic degradation),and energy conversion(e.g.,solar evaporation,ionic thermoelectrics,hydrovoltaics,and triboelectric nanogenerators).These studies reveal how nanoengineered wood structures can enable efficient charge transport,selective adsorption,and enhanced light-to-heat conversion.Finally,the review discusses current challenges—such as scalable fabrication,material integration,and long-term environmental stability—and outlines future directions for the development of wood-based platforms in next-generation green energy and environmental systems.展开更多
Physics-informed neural networks(PINNs)have been shown as powerful tools for solving partial differential equations(PDEs)by embedding physical laws into the network training.Despite their remarkable results,complicate...Physics-informed neural networks(PINNs)have been shown as powerful tools for solving partial differential equations(PDEs)by embedding physical laws into the network training.Despite their remarkable results,complicated problems such as irregular boundary conditions(BCs)and discontinuous or high-frequency behaviors remain persistent challenges for PINNs.For these reasons,we propose a novel two-phase framework,where a neural network is first trained to represent shape functions that can capture the irregularity of BCs in the first phase,and then these neural network-based shape functions are used to construct boundary shape functions(BSFs)that exactly satisfy both essential and natural BCs in PINNs in the second phase.This scheme is integrated into both the strong-form and energy PINN approaches,thereby improving the quality of solution prediction in the cases of irregular BCs.In addition,this study examines the benefits and limitations of these approaches in handling discontinuous and high-frequency problems.Overall,our method offers a unified and flexible solution framework that addresses key limitations of existing PINN methods with higher accuracy and stability for general PDE problems in solid mechanics.展开更多
The functional properties of glasses are governed by their formation history and the complex relaxation processes they undergo.However,under extreme conditions,glass behaviors are still elusive.In this study,we employ...The functional properties of glasses are governed by their formation history and the complex relaxation processes they undergo.However,under extreme conditions,glass behaviors are still elusive.In this study,we employ simulations with varied protocols to evaluate the effectiveness of different descriptors in predicting mechanical properties across both low-and high-pressure regimes.Our findings demonstrate that conventional structural and configurational descriptors fail to correlate with the mechanical response following pressure release,whereas the activation energy descriptor exhibits robust linearity with shear modulus after correcting for pressure effects.Notably,the soft mode parameter emerges as an ideal and computationally efficient alternative for capturing this mechanical behavior.These findings provide critical insights into the influence of pressure on glassy properties,integrating the distinct features of compressed glasses into a unified theoretical framework.展开更多
Molecular dynamics simulations were carried out to study the configuration energy and radial distribution functions of mmonium dihydrogen phosphate solution at different temperatures. The dihydrogen phosphate ion was ...Molecular dynamics simulations were carried out to study the configuration energy and radial distribution functions of mmonium dihydrogen phosphate solution at different temperatures. The dihydrogen phosphate ion was treated as a seven-site model and the ammonium ion was regarded as a five-site model, while a simple-point-charge model for water molecule. An unusually local particle number density fluctuation was observed in the system at saturation temperature. It can be found that the potential energy increases slowly with the temperature from 373 K to 404 K, which indicates that the ammonium dihydrogen phosphate has partly decomposed. The radial distribution function between the hydrogen atom of ammonium cation and the oxygen atom of dihydrogen phosphate ion at three different temperatures shows obvious difference, which indicates that the average H-bond number changes obviously with the temperature. The temperature has an influence on the combination between hydrogen atoms and phosphorus atoms of dihydrogen phosphate ion and there are much more growth units at saturated solutions.展开更多
Taking AuCu3-type sublattice system as an example, three discoveries have been presented: First, the third barrier hindering the progress in metal materials science is that researchers have got used to recognizing exp...Taking AuCu3-type sublattice system as an example, three discoveries have been presented: First, the third barrier hindering the progress in metal materials science is that researchers have got used to recognizing experimental phenomena of alloy phase transitions during extremely slow variation in temperature by equilibrium thinking mode and then taking erroneous knowledge of experimental phenomena as selected information for establishing Gibbs energy function and so-called equilibrium phase diagram. Second, the equilibrium holographic network phase diagrams of AuCu3-type sublattice system may be used to describe systematic correlativity of the composition?temperature-dependent alloy gene arranging structures and complete thermodynamic properties, and to be a standard for studying experimental subequilibrium order-disorder transition. Third, the equilibrium transition of each alloy is a homogeneous single-phase rather than a heterogeneous two-phase, and there exists a single-phase boundary curve without two-phase region of the ordered and disordered phases; the composition and temperature of the top point on the phase-boundary curve are far away from the ones of the critical point of the AuCu3 compound.展开更多
Taking Au3Cu-type sublattice system as an example, three discoveries have been presented. First, the fourth barrier to hinder the progress of metal materials science is that today’s researchers do not understand that...Taking Au3Cu-type sublattice system as an example, three discoveries have been presented. First, the fourth barrier to hinder the progress of metal materials science is that today’s researchers do not understand that the Gibbs energy function of an alloy phase should be derived from Gibbs energy partition function constructed of alloy gene sequence and their Gibbs energy sequence. Second, the six rules for establishing alloy gene Gibbs energy partition function have been discovered, and it has been specially proved that the probabilities of structure units occupied at the Gibbs energy levels in the degeneracy factor for calculating configuration entropy should be degenerated as ones of component atoms occupied at the lattice points. Third, the main characteristics unexpected by today’s researchers are as follows. There exists a single-phase boundary curve without two-phase region coexisting by the ordered and disordered phases. The composition and temperature of the top point on the phase-boundary curve are far away from those of the critical point of the Au3Cu compound; At 0 K, the composition of the lowest point on the composition-dependent Gibbs energy curve is notably deviated from that of the Au3Cu compounds. The theoretical limit composition range of long range ordered Au3Cu-type alloys is determined by the first jumping order degree.展开更多
Using a field equation with a phase factor, a universal analytic potential-energy function applied to the interactions between diatoms or molecules is derived, and five kinds of potential curves of common shapes are o...Using a field equation with a phase factor, a universal analytic potential-energy function applied to the interactions between diatoms or molecules is derived, and five kinds of potential curves of common shapes are obtained adjusting the phase factors. The linear thermal expansion coefficients and Young's moduli of eleven kinds of face-centered cubic (fcc) metals - Al, Cu, Ag, etc. are calculated using the potential-energy function; the computational results are quite consistent with experimental values. Moreover, an analytic relation between the linear thermal expansion coefficients and Young's moduli of fcc metals is given using the potential-energy function. Finally, the force constants of fifty-five kinds of diatomic moleculars with low excitation state are computed using this theory, and they are quite consistent with RKR (Rydberg-Klein-Rees) experimental values.展开更多
Biaxial-oriented polypropylene (BOPP) thin films are currently used as dielectrics in state-of-the-art capacitors that show many advantages, such as low energy loss and high breakdown strength, but a limited energy de...Biaxial-oriented polypropylene (BOPP) thin films are currently used as dielectrics in state-of-the-art capacitors that show many advantages, such as low energy loss and high breakdown strength, but a limited energy density ( 600 MV/m. The PP-OH dielectric demonstrates a linear reversible charge storage behavior with high releasing energy density > 7 J/cm3 (2 - 3 times of BOPP) after an applied electric field at E = 600 MV/m, without showing any significant increase of energy loss and remnant polarization at zero electric field. On the other hand, a cross-linked polypropylene (x-PP) exhibits an ε ~ 3, which is independent of a wide range of temperatures and frequencies, slim polarization loops, high breakdown strength (E = 650 MV/m), narrow breakdown distribution, and reliable energy storage capacity > 5 J/cm3 (double that of state-of-the-art BOPP capacitors), without showing any increase in energy loss.展开更多
A novel vibration isolation device called the nonlinear energy sink(NES)with NiTiNOL-steel wire ropes(NiTi-ST)is applied to a whole-spacecraft system.The NiTi-ST is used to describe the damping of the NES,which is cou...A novel vibration isolation device called the nonlinear energy sink(NES)with NiTiNOL-steel wire ropes(NiTi-ST)is applied to a whole-spacecraft system.The NiTi-ST is used to describe the damping of the NES,which is coupled with the modified Bouc-Wen model of hysteresis.The NES with NiTi-ST vibration reduction principle uses the irreversibility of targeted energy transfer(TET)to concentrate the energy locally on the nonlinear oscillator,and then dissipates it through damping in the NES with NiTi-ST.The generalized vibration transmissibility,obtained by the root mean square treatment of the harmonic response of the nonlinear output frequency response functions(NOFRFs),is first used as the evaluation index to analyze the whole-spacecraft system in the future.An optimization analysis of the impact of system responses is performed using different parameters of NES with NiTi-ST based on the transmissibility of NOFRFs.Finally,the effects of vibration suppression by varying the parameters of NiTi-ST are analyzed from the perspective of energy absorption.The results indicate that NES with NiTi-ST can reduce excessive vibration of the whole-spacecraft system,without changing its natural frequency.Moreover,the NES with NiTi-ST can be directly used in practical engineering applications.展开更多
The reasonable dissociation limit of the second excited singlet state B1∏ of ^7LiH molecule is obtained. The accurate dissociation energy and equilibrium geometry of the B^∏ state are calculated using a symmetry-ada...The reasonable dissociation limit of the second excited singlet state B1∏ of ^7LiH molecule is obtained. The accurate dissociation energy and equilibrium geometry of the B^∏ state are calculated using a symmetry-adaptedcluster configuration interaction method in full active space. The whole potential energy curve for the B1H state is obtained over the internuclear distance ranging from about 0.10 nm to 0,54 nm, and has a least-square fit to the analytic Murrell-Sorbie function form. The vertical excitation energy is calculated from the ground state to the B^1∏ state and compared with previous theoretical results. The equilibrium internuclear distance obtained by geometry optimization is found to be quite different from that obtained by single-point energy scanning under the same calculation condition. Based on the analytic potential energy function, the harmonic frequency value of the B^1∏ state is estimated. A comparison of the theoretical calculations of dissociation energies, equilibrium interatomic distances and the analytic potential energy function with those obtained by previous theoretical results clearly shows that the present work is more comprehensive and in better agreement with experiments than previous theories, thus it is an improvement on previous theories.展开更多
In this paper, the electronic states of the ground states and dissociation limits of BC and BC- are correctly determined based on group theory and atomic and molecular reaction statics. The equilibrium geometries, har...In this paper, the electronic states of the ground states and dissociation limits of BC and BC- are correctly determined based on group theory and atomic and molecular reaction statics. The equilibrium geometries, harmonic frequencies and dissociation energies of the ground state of BC and BC- are calculated by using density function theory and quadratic CI method including single and double substitutions. The analytical potential energy functions of these states have been fitted with Murrell-Sorbie potential energy function from our ab initio calculation results. The spectroscopic data （αe, ωe and ωeχe） of each state is calculated via the relation between analytical potential energy function and spectroscopic data. All the calculations are in good agreement with the experimental data.展开更多
基金supported by the National Natural Science Foundation of China(No.62301416).
文摘The modeling and dynamical analysis of discrete chaotic systems is a vital research field,and various chaotic maps have been developed using mathematical and control-theoretic approaches.However,physical circuit design of mathematically defined discrete chaotic systems and the computation of their energy functions remain challenging and open problems.In this study,a two-dimensional(2D)chaotic map is constructed using an open-loop modulation coupling method,and its dynamical characteristics are analyzed using bifurcation diagrams.Lyapunov exponents(LEs)and spectral entropy(SE)complexity are also inspected under different parameter configurations.Furthermore,the proposed chaotic map is expressed using two distinct physical memristive circuits:one is composed of a magnetic flux-controlled memristor,a nonlinear resistor,and a capacitor;the other utilizes a charge-controlled memristor,a nonlinear resistor,and an inductor.Moreover,two energy functions are derived from the two memristor-coupled circuits for the proposed chaotic map.The results demonstrate that the mathematical model of the discrete chaotic system can be effectively expressed through these two nonlinear circuits.Our study offers a theoretical foundation and viable methodology for the physical circuit representation of discrete chaotic systems and determination of their energy functions.
基金support provided by the National Natural Science Foundation of China(No.22273043).
文摘As a novel class of purely organic fluores-cent materials,multiple resonance thermal-ly activated delayed fluorescence(MR-TADF)compounds hold significant promise for next-generation display technologies.The efficiency of exciton utilization and the overall performance of organic light-emit-ting devices are closely linked to the singlet-triplet energy gap(ΔE_(ST))of MR-TADF emitters.Identifying an economic and accu-rate theoretical approach to predictΔE_(ST)would be beneficial for high-throughput screening and facilitate the inverse design of MR-TADF molecules.In this study,we evaluated the S_(1)state energy(E(S_(1))),T_(1)state ener-gy(E(T_(1))),andΔE_(ST)using three different physical interpretations:adiabatic excitation ener-gy,vertical absorption energy,and vertical emission energy.We employed the time-depen-dent density functional theory(TDDFT)and delta self-consistent field(ΔSCF)methods to calculate E(S_(1)),E(T_(1)),andΔE_(ST)for 20 MR-TADF molecules reported in the literature.We compared these calculated values with experimental data obtained from fluorescence spec-troscopy at room-temperature(or 77 K)and phosphorescence spectroscopy conducted at 77 K.Our findings indicate that the vertical absorption energy at the S0 state minimum,deter-mined by theΔSCF method,accurately predicts the S_(1)state energy.Similarly,the vertical absorption energy at the S0 state minimum,calculated using the TDDFT method,effectively predicts the T_(1)state energy.TheΔE_(ST)derived from the difference between these two excita-tion energies exhibited the smallest mean absolute error of only 0.039 eV compared to the ex-perimental values.This combination represents the most accurate and cost-effective method reported to date for predicting theΔE_(ST)of MR-TADF molecules,and can be integrated into AI-driven inverse design workflows for new emitters.
基金Fundamental Research Funds for the Central Universities(2024JBZX038)National Natural Science F oundation of China(62076023)。
文摘The rapid evolution of unmanned aerial vehicle(UAV)technology and autonomous capabilities has positioned UAV as promising last-mile delivery means.Vehicle and onboard UAV collaborative delivery is introduced as a novel delivery mode.Spatiotemporal collaboration,along with energy consumption with payload and wind conditions play important roles in delivery route planning.This paper introduces the traveling salesman problem with time window and onboard UAV(TSPTWOUAV)and emphasizes the consideration of real-world scenarios,focusing on time collaboration and energy consumption with wind and payload.To address this,a mixed integer linear programming(MILP)model is formulated to minimize the energy consumption costs of vehicle and UAV.Furthermore,an adaptive large neighborhood search(ALNS)algorithm is applied to identify high-quality solutions efficiently.The effectiveness of the proposed model and algorithm is validated through numerical tests on real geographic instances and sensitivity analysis of key parameters is conducted.
基金supported by the National Key R&D Project from Ministry of Science and Technology,China(2021YFA1201603)National Natural Science Foundation of China(52073032 and 52192611)the Fundamental Research Funds for the Central Universities.
文摘Triboelectric nanogenerators(TENGs)offer a selfsustaining power solution for marine regions abundant in resources but constrained by energy availability.Since their pioneering use in wave energy harvesting in 2014,nearly a decade of advancements has yielded nearly thousands of research articles in this domain.Researchers have developed various TENG device structures with diverse functionalities to facilitate their commercial deployment.Nonetheless,there is a gap in comprehensive summaries and performance evaluations of TENG structural designs.This paper delineates six innovative structural designs,focusing on enhancing internal device output and adapting to external environments:high space utilization,hybrid generator,mechanical gain,broadband response,multi-directional operation,and hybrid energy-harvesting systems.We summarize the prevailing trends in device structure design identified by the research community.Furthermore,we conduct a meticulous comparison of the electrical performance of these devices under motorized,simulated wave,and real marine conditions,while also assessing their sustainability in terms of device durability and mechanical robustness.In conclusion,the paper outlines future research avenues and discusses the obstacles encountered in the TENG field.This review aims to offer valuable perspectives for ongoing research and to advance the progress and application of TENG technology.
基金supported by the National Key Research and Development Program of China(Nos.2022YFB4600300 and 2022YFB4600301)the National Natural Science Foundation of China(No.52175364)+1 种基金the ND Basic Research Funds of NPU(G2022WD)the Research Fund of the State Key Laboratory of Solidification Processing(NPU),China(No.2023-QZ-04).
文摘The fabrication of Invar/MnCu functionally graded material(FGM)through directed energy deposition(DED)can satisfy the demands for precision devices in aerospace,providing lightweight properties and integrating thermal stability and vibration damping capabilities.However,basic research on Invar/MnCu FGM is still lacking,hindering its potential applications.To address this gap,this study was conducted using mixed powders and consistent process parameters to print experiments for Invar/MnCu FGM and homogeneous samples.Phases,microstructures,compositions,and thermal expansion properties were thoroughly examined.Three types of defects were detected in the Invar/MnCu FGM sample:unmelted Invar 36 powders,cracks,and pores.The mechanism of unmelted powders was deeply discussed,attributing it to material properties influencing laser absorptivity,the required time for melting powder,and effects on solidus temperature.The mechanism of cracks was also discussed,attributing it to theγ-Fe dendritic structure causing low melting point metal to form an intergranular liquid film,harmful secondary phases mismatched with the terminal alloy,and obvious tensile stresses during the DED process.Additionally,an effective strategy was proposed to reduce defects in Invar/MnCu FGM.After optimization,the specimens exhibited excellent tensile properties,with a yield strength of 262±5 MPa,an ultimate tensile strength of 316±7 MPa,and an elongation of 3%±1%.This research provides valuable references and insights for subsequent work,offering robust support for better understanding and designing other FGM.
基金Project(52476095)supported by the National Natural Science Foundation of ChinaProject(kq2506013)supported by Changsha Outstanding Innovative Youth Training Program,China。
文摘The nanofluid-based direct absorption solar collector(NDASC)ensures that solar radiation passing through the tube wall is directly absorbed by the nanofluid,reducing thermal resistance in the energy transfer process.However,further exploration is required to suppress the outward thermal losses from the nanofluid at high temperatures.Herein,this paper proposes a novel NDASC in which the outer surface of the collector tube is covered with functional coatings and a three-dimensional computational fluid dynamics model is established to study the energy flow distributions on the collector within the temperature range of 400-600 K.When the nanofluid’s absorption coefficient reaches 80 m^(-1),the NDASC shows the optimal thermal performance,and the NDASC with local Sn-In_(2)O_(3) coating achieves a 7.8% improvement in thermal efficiency at 400 K compared to the original NDASC.Furthermore,hybrid coatings with Sn In_(2)O_(3)/WTi-Al_(2)O_(3) are explored,and the optimal coverage angles are determined.The NDASC with such coatings shows a 10.22%-17.9% increase in thermal efficiency compared to the original NDASC and a 7.6%-19.5% increase compared to the traditional surface-type solar collectors,demonstrating the effectiveness of the proposed energy flow control strategy for DASCs.
基金supported by the Nature Science Foundation of China(Nos.61671362 and 62071366)。
文摘Crystal structure prediction aims to predict stable and easily experimentally synthesized materials,which accelerates the discovery of new materials.It is worth noting that the stability of materials is the basis for ensuring high performance and reliable application of materials.Among which,the thermodynamic and molecular dynamics stability is especially important.Therefore,this paper proposes a method to predict stable crystal structures using formation energy and Lennard-Jones potential as evaluation indicators.Specifically,we use graph neural network models to predict the formation energy of crystals,and employ empirical formulas to calculate the Lennard-Jones potential.Then,we apply Bayesian optimization algorithms to search for crystal structures with low formation energy and Lennard-Jones potential approaching zero,in order to ensure the thermodynamic stability and dynamics stability of materials.In addition,considering the impact of the bonding situation between atoms in the crystal on the structural stability,this article uses contact map to analyze the atomic bonding situation of each crystal to screen out more stable materials.Finally,the experimental results show that the method we proposed can not only reduce the time for crystal structure prediction,but also ensure the stability of crystal materials.
基金Project supported by the National Natural Science Foundation of China (Nos. 12372025 and 12072311)。
文摘This paper proposes a novel three-directional functionally graded(3D FG)vibration energy harvesting model based on a bimorph pipe structure.A rectangular pipe has material properties that vary continuously along the axial,width,and height directions,and a steady fluid flows inside the pipe.Two piezoelectric layers are attached to the upper and lower surfaces of the pipe,and are connected in series with a load resistance.The output electricity is predicted theoretically and validated by finite element(FE) simulation.The complex mechanisms regulating the energy harvesting performance are investigated,focusing particularly on the effects of 3D FG material(FGM) parameters,load resistance,fluid-structure interaction(FSI),and geometry.Numerical results indicate that among several material gradient parameters,the axial gradient index has the most significant impact.Increasing the axial and height gradient indices can markedly enhance the energy harvesting performance.The optimal resistances differ between the first two modes.Overall,the maximum power is generated at lower resistances.The FSI effect can also improve the energy harvesting performance;however,higher flow velocities may destabilize the system,causing failure of harvesting energy.This research is capable of providing new insights into the design of a pipe energy harvester in engineering applications.
基金supported by the Fundamental Research Funds for the Central Universities(2024JBZX038)the National Natural Science Foundation of China(62076023).
文摘With the rapid development of low-altitude economy and unmanned aerial vehicles (UAVs) deployment technology, aerial-ground collaborative delivery (AGCD) is emerging as a novel mode of last-mile delivery, where the vehicle and its onboard UAVs are utilized efficiently. Vehicles not only provide delivery services to customers but also function as mobile ware-houses and launch/recovery platforms for UAVs. This paper addresses the vehicle routing problem with UAVs considering time window and UAV multi-delivery (VRPU-TW&MD). A mixed integer linear programming (MILP) model is developed to mini-mize delivery costs while incorporating constraints related to UAV energy consumption. Subsequently, a micro-evolution aug-mented large neighborhood search (MEALNS) algorithm incor-porating adaptive large neighborhood search (ALNS) and micro-evolution mechanism is proposed. Numerical experiments demonstrate the effectiveness of both the model and algorithm in solving the VRPU-TW&MD. The impact of key parameters on delivery performance is explored by sensitivity analysis.
基金supported by the National Key Research and Development(R&D)Plan(No.2023YFB3209203)National Natural Science Foundation of China(No.62333012,No.92248302)+3 种基金supported by Jiangsu Province Key Laboratory of Embodied Intelligence Robotics Technologythe Collaborative Innovation Center of Suzhou Nano Science&Technologythe 111 ProjectJoint International Research Laboratory of Carbon-Based Functional Materials and Devices。
文摘Wood,once regarded primarily as a structural material,possesses rich physicochemical complexity that has long been underexplored.In the context of industrialization and carbon imbalance,it is now emerging as a renewable and multifunctional platform for green nanotechnologies.Recent advances in wood nanotechnology have enabled the transformation of natural wood into programmable substrates with tailored nanoarchitectures,establishing it as a representative class of bio-based nanomaterials.This review systematically categorizes wood-specific nanoengineering strategies—including thermal carbonization,laser-induced graphenization,targeted delignification,nanomaterial integration,and mechanical processing—highlighting their mechanisms and impacts on wood's multiscale structural and functional properties.Importantly,these functionalization strategies can be flexibly combined in a modular,“Lego-like”manner,enabling wood to be reconfigured and optimized for diverse application scenarios.We summarize recent progress in applying functionalized wood to sustainable technologies such as energy storage(e.g.,metal-ion batteries,Zn-air systems,supercapacitors),water treatment(e.g.,adsorption,photothermal filtration,catalytic degradation),and energy conversion(e.g.,solar evaporation,ionic thermoelectrics,hydrovoltaics,and triboelectric nanogenerators).These studies reveal how nanoengineered wood structures can enable efficient charge transport,selective adsorption,and enhanced light-to-heat conversion.Finally,the review discusses current challenges—such as scalable fabrication,material integration,and long-term environmental stability—and outlines future directions for the development of wood-based platforms in next-generation green energy and environmental systems.
基金Project supported by the Basic Science Research Program through the National Research Foundation(NRF)of Korea funded by the Ministry of Science and ICT(No.RS-2024-00337001)。
文摘Physics-informed neural networks(PINNs)have been shown as powerful tools for solving partial differential equations(PDEs)by embedding physical laws into the network training.Despite their remarkable results,complicated problems such as irregular boundary conditions(BCs)and discontinuous or high-frequency behaviors remain persistent challenges for PINNs.For these reasons,we propose a novel two-phase framework,where a neural network is first trained to represent shape functions that can capture the irregularity of BCs in the first phase,and then these neural network-based shape functions are used to construct boundary shape functions(BSFs)that exactly satisfy both essential and natural BCs in PINNs in the second phase.This scheme is integrated into both the strong-form and energy PINN approaches,thereby improving the quality of solution prediction in the cases of irregular BCs.In addition,this study examines the benefits and limitations of these approaches in handling discontinuous and high-frequency problems.Overall,our method offers a unified and flexible solution framework that addresses key limitations of existing PINN methods with higher accuracy and stability for general PDE problems in solid mechanics.
基金supported by the National Natural Science Foundation of China (Grant Nos.T2325004 and 52161160330)the National Natural Science Foundation of China (Grants No.12504233)+2 种基金Advanced MaterialsNational Science and Technology Major Project (Grant No.2024ZD0606900)the Talent Hub for “AI+New Materials” Basic Researchthe Key Research and Development Program of Ningbo (Grant No.2025Z088)。
文摘The functional properties of glasses are governed by their formation history and the complex relaxation processes they undergo.However,under extreme conditions,glass behaviors are still elusive.In this study,we employ simulations with varied protocols to evaluate the effectiveness of different descriptors in predicting mechanical properties across both low-and high-pressure regimes.Our findings demonstrate that conventional structural and configurational descriptors fail to correlate with the mechanical response following pressure release,whereas the activation energy descriptor exhibits robust linearity with shear modulus after correcting for pressure effects.Notably,the soft mode parameter emerges as an ideal and computationally efficient alternative for capturing this mechanical behavior.These findings provide critical insights into the influence of pressure on glassy properties,integrating the distinct features of compressed glasses into a unified theoretical framework.
文摘Molecular dynamics simulations were carried out to study the configuration energy and radial distribution functions of mmonium dihydrogen phosphate solution at different temperatures. The dihydrogen phosphate ion was treated as a seven-site model and the ammonium ion was regarded as a five-site model, while a simple-point-charge model for water molecule. An unusually local particle number density fluctuation was observed in the system at saturation temperature. It can be found that the potential energy increases slowly with the temperature from 373 K to 404 K, which indicates that the ammonium dihydrogen phosphate has partly decomposed. The radial distribution function between the hydrogen atom of ammonium cation and the oxygen atom of dihydrogen phosphate ion at three different temperatures shows obvious difference, which indicates that the average H-bond number changes obviously with the temperature. The temperature has an influence on the combination between hydrogen atoms and phosphorus atoms of dihydrogen phosphate ion and there are much more growth units at saturated solutions.
基金Project(51071181)supported by the National Natural Science Foundation of ChinaProject(2013FJ4043)supported by the Natural Science Foundation of Hunan Province,China
文摘Taking AuCu3-type sublattice system as an example, three discoveries have been presented: First, the third barrier hindering the progress in metal materials science is that researchers have got used to recognizing experimental phenomena of alloy phase transitions during extremely slow variation in temperature by equilibrium thinking mode and then taking erroneous knowledge of experimental phenomena as selected information for establishing Gibbs energy function and so-called equilibrium phase diagram. Second, the equilibrium holographic network phase diagrams of AuCu3-type sublattice system may be used to describe systematic correlativity of the composition?temperature-dependent alloy gene arranging structures and complete thermodynamic properties, and to be a standard for studying experimental subequilibrium order-disorder transition. Third, the equilibrium transition of each alloy is a homogeneous single-phase rather than a heterogeneous two-phase, and there exists a single-phase boundary curve without two-phase region of the ordered and disordered phases; the composition and temperature of the top point on the phase-boundary curve are far away from the ones of the critical point of the AuCu3 compound.
基金Project(51071181)supported by the National Natural Science Foundation of ChinaProject(2013FJ4043)supported by the Natural Science Foundation of Hunan Province,China
文摘Taking Au3Cu-type sublattice system as an example, three discoveries have been presented. First, the fourth barrier to hinder the progress of metal materials science is that today’s researchers do not understand that the Gibbs energy function of an alloy phase should be derived from Gibbs energy partition function constructed of alloy gene sequence and their Gibbs energy sequence. Second, the six rules for establishing alloy gene Gibbs energy partition function have been discovered, and it has been specially proved that the probabilities of structure units occupied at the Gibbs energy levels in the degeneracy factor for calculating configuration entropy should be degenerated as ones of component atoms occupied at the lattice points. Third, the main characteristics unexpected by today’s researchers are as follows. There exists a single-phase boundary curve without two-phase region coexisting by the ordered and disordered phases. The composition and temperature of the top point on the phase-boundary curve are far away from those of the critical point of the Au3Cu compound; At 0 K, the composition of the lowest point on the composition-dependent Gibbs energy curve is notably deviated from that of the Au3Cu compounds. The theoretical limit composition range of long range ordered Au3Cu-type alloys is determined by the first jumping order degree.
基金This work was supported by the National Natural Science Foundation of China (No. 40274044).
文摘Using a field equation with a phase factor, a universal analytic potential-energy function applied to the interactions between diatoms or molecules is derived, and five kinds of potential curves of common shapes are obtained adjusting the phase factors. The linear thermal expansion coefficients and Young's moduli of eleven kinds of face-centered cubic (fcc) metals - Al, Cu, Ag, etc. are calculated using the potential-energy function; the computational results are quite consistent with experimental values. Moreover, an analytic relation between the linear thermal expansion coefficients and Young's moduli of fcc metals is given using the potential-energy function. Finally, the force constants of fifty-five kinds of diatomic moleculars with low excitation state are computed using this theory, and they are quite consistent with RKR (Rydberg-Klein-Rees) experimental values.
文摘Biaxial-oriented polypropylene (BOPP) thin films are currently used as dielectrics in state-of-the-art capacitors that show many advantages, such as low energy loss and high breakdown strength, but a limited energy density ( 600 MV/m. The PP-OH dielectric demonstrates a linear reversible charge storage behavior with high releasing energy density > 7 J/cm3 (2 - 3 times of BOPP) after an applied electric field at E = 600 MV/m, without showing any significant increase of energy loss and remnant polarization at zero electric field. On the other hand, a cross-linked polypropylene (x-PP) exhibits an ε ~ 3, which is independent of a wide range of temperatures and frequencies, slim polarization loops, high breakdown strength (E = 650 MV/m), narrow breakdown distribution, and reliable energy storage capacity > 5 J/cm3 (double that of state-of-the-art BOPP capacitors), without showing any increase in energy loss.
基金Project supported by the National Natural Science Foundation of China(No.11772205)the Scientific Research Fund of Liaoning Provincial Education Department(No.L201703)+1 种基金the Liaoning Revitalization Talent Program(No.XLYC1807172)the Training Project of Liaoning Higher Education Institutions in Domestic and Overseas(No.2018LNGXGJWPY-YB008)
文摘A novel vibration isolation device called the nonlinear energy sink(NES)with NiTiNOL-steel wire ropes(NiTi-ST)is applied to a whole-spacecraft system.The NiTi-ST is used to describe the damping of the NES,which is coupled with the modified Bouc-Wen model of hysteresis.The NES with NiTi-ST vibration reduction principle uses the irreversibility of targeted energy transfer(TET)to concentrate the energy locally on the nonlinear oscillator,and then dissipates it through damping in the NES with NiTi-ST.The generalized vibration transmissibility,obtained by the root mean square treatment of the harmonic response of the nonlinear output frequency response functions(NOFRFs),is first used as the evaluation index to analyze the whole-spacecraft system in the future.An optimization analysis of the impact of system responses is performed using different parameters of NES with NiTi-ST based on the transmissibility of NOFRFs.Finally,the effects of vibration suppression by varying the parameters of NiTi-ST are analyzed from the perspective of energy absorption.The results indicate that NES with NiTi-ST can reduce excessive vibration of the whole-spacecraft system,without changing its natural frequency.Moreover,the NES with NiTi-ST can be directly used in practical engineering applications.
基金Project supported by the National Natural Science Foundation of China （Grant No 10174019）, Henan Innovation for University Prominent Research Talents （2006KYCX002） and the Natural Science Foundation of Henan Province, China （Grant No 2006140008）.Acknowledgment The authors would like to heartily thank Professor Zhu Z H, of Sichuan University, for his helpful discussion about the reasonable dissociation limits at the planning stages of these calculations.
文摘The reasonable dissociation limit of the second excited singlet state B1∏ of ^7LiH molecule is obtained. The accurate dissociation energy and equilibrium geometry of the B^∏ state are calculated using a symmetry-adaptedcluster configuration interaction method in full active space. The whole potential energy curve for the B1H state is obtained over the internuclear distance ranging from about 0.10 nm to 0,54 nm, and has a least-square fit to the analytic Murrell-Sorbie function form. The vertical excitation energy is calculated from the ground state to the B^1∏ state and compared with previous theoretical results. The equilibrium internuclear distance obtained by geometry optimization is found to be quite different from that obtained by single-point energy scanning under the same calculation condition. Based on the analytic potential energy function, the harmonic frequency value of the B^1∏ state is estimated. A comparison of the theoretical calculations of dissociation energies, equilibrium interatomic distances and the analytic potential energy function with those obtained by previous theoretical results clearly shows that the present work is more comprehensive and in better agreement with experiments than previous theories, thus it is an improvement on previous theories.
文摘In this paper, the electronic states of the ground states and dissociation limits of BC and BC- are correctly determined based on group theory and atomic and molecular reaction statics. The equilibrium geometries, harmonic frequencies and dissociation energies of the ground state of BC and BC- are calculated by using density function theory and quadratic CI method including single and double substitutions. The analytical potential energy functions of these states have been fitted with Murrell-Sorbie potential energy function from our ab initio calculation results. The spectroscopic data （αe, ωe and ωeχe） of each state is calculated via the relation between analytical potential energy function and spectroscopic data. All the calculations are in good agreement with the experimental data.
