Electrode properties and phase composition of Ti_(0.5)Ni_(0.25)Al_(0.25) hydrogen storage alloys and theoretical simulation

Ti0.5Al0.25Ni0.25 alloy prepared by vacuum induction melting was studied.The phase composition was analyzed with X-ray technique and EDS analysis,and its electrochemical properties were investigated at various temperatures.Electrochemical reaction kinetic parameters were also studied with proper electrochemical techniques.The influence of the secondary corrosion reaction on the anodic linear polarization measurement was also analyzed by theoretical simulation.The results show that,proper ball-milling with nickel powders is beneficial to electrochemical performance.The theoretical simulation proves that,the existence of the side reaction can disturb the measurement of electrochemical reaction kinetic parameters.

Tapering-induced enhancement of light extraction efficiency of nanowire deep ultraviolet LED by theoretical simulations

A nanowire （NW） structure provides an alternative scheme for deep ultraviolet light emitting diodes （DUV-LEDs） that promises high material quality and better light extraction efficiency （LEE）. In this report, we investigate the influence of the tapering angle of closely packed AIGaN NWs, which is found to exist naturally in molecular beam epitaxy （MBE） grown NW structures, on the LEE of NW DUV-LEDs. It is observed that, by having a small tapering angle, the vertical extraction is greatly enhanced for both transverse magnetic （TM） and transverse elec- tric （TE） polarizations. Most notably, the vertical extraction of TM emission increased from 4.8% to 24.3%, which makes the LEE reasonably large to achieve high-performance DUV-LEDs. This is because the breaking of symmetry in the vertical direction changes the propagation of the light significantly to allow more coupling into radiation modes. Finally, we introduce errors to the NW positions to show the advantages of the tapered NW structures can be projected to random closely packed NW arrays. The results obtained in this paper can provide guidelines for designing efficient NW DUV-LEDs.

Density functional theory (DFT)-based modified embedded atom method potentials: Bridging the gap between nanoscale theoretical simulations and DFT calculations

A density functional theory (DFT)-calculation scheme for constructing the modified embedded atom method (MEAM) potentials for face-centered cubic (fcc) metals is presented. The input quantities are carefully selected and a more reliable DFT approach for surface energy determination is introduced in the parameterization scheme, enabling MEAM to precisely predict the surface and nanoscale properties of metallic materials. Molecular dynamics simulations on Pt and Au crystals show that the parameterization employed leads to significantly improved accuracy of MEAM in calculating the surface and nanoscale properties, with the results agreeing well with both DFT calculations and experimental observations. The present study implies that rational DFT parameterization of MEAM may lead to a theoretical tool to bridge the gap between nanoscale theoretical simulations and DFT calculations.

Theoretical Simulation on a Nonlinear Photonics Process of Er(1%)Yb(8%):FOV Oxyfluoride Nanophase Vitroceramics

We numerically simulate a photonics phenomenon of what we call intensity inversion between red and green fluorescence in oxyfluoride nanophase vitroceramics Er(1%)Yb(8%):FOV through the integration of whole fluorescence’s theories.We found that it is essential to introduce a coefficient presenting the difference between the Stokes energy transfer and anti-Stokes energy transfer processes in nano-material when calculating the energy transfer rate.Under this consideration,and with the total crystallized volume ratio set to be 17.6%,the simulation results of the population probabilities values of all energy levels of Er^(3+) ion are coincident with the experimental result perfectly.

ACTUAL ANALYSIS AND THEORETICAL SIMULATION ON POSITION OF SUBTROPICAL HIGHS OVER WESTERN PACIFIC

In this paper,using a nonlinear low-order barotropic system with orography and momentum forcing as well as dissipation,we have theoretically calculated the two kinds of curves for the seasonal northward movement of subtropical highs.It has been shown that the theoretical results resemble basically with the analysed results of wave spectrum data.

Theoretical and numerical simulation of critical gas supply of refuge chamber

The personnel in refuge chamber absorb O_2 and exhale CO_2 all the time. Supplying O_2 and removing CO_2 are the basic function of refuge chamber. After disaster occurs, the supply of the compressed air or oxygen for personnel in refuge chamber is limited. Thus, how to effectively use the compressed air and oxygen and try to improve the time of supply has a great significance. Supplying more oxygen will result in waste, while supplying less oxygen will cause its concentration to be lower, and harm life safety. This research uses the theoretical calculation and numerical simulation, finds critical gas supply for refuge chamber, and illuminates the change law of gas concentration with critical gas supply in refuge chamber,which provides theoretical guidance for effective use of compressed air and oxygen in refuge chamber.

Toward Next-Generation Heterogeneous Catalysts:Empowering Surface Reactivity Prediction with Machine Learning

Heterogeneous catalysis remains at the core of various bulk chemical manufacturing and energy conversion processes,and its revolution necessitates the hunt for new materials with ideal catalytic activities and economic feasibility.Computational high-throughput screening presents a viable solution to this challenge,as machine learning(ML)has demonstrated its great potential in accelerating such processes by providing satisfactory estimations of surface reactivity with relatively low-cost information.This review focuses on recent progress in applying ML in adsorption energy prediction,which predominantly quantifies the catalytic potential of a solid catalyst.ML models that leverage inputs from different categories and exhibit various levels of complexity are classified and discussed.At the end of the review,an outlook on the current challenges and future opportunities of ML-assisted catalyst screening is supplied.We believe that this review summarizes major achievements in accelerating catalyst discovery through ML and can inspire researchers to further devise novel strategies to accelerate materials design and,ultimately,reshape the chemical industry and energy landscape.

From the perspective of experimental practice: High-throughput computational screening in photocatalysis

Photocatalysis,a critical strategy for harvesting sunlight to address energy demand and environmental concerns,is underpinned by the discovery of high-performance photocatalysts,thereby how to design photocatalysts is now generating widespread interest in boosting the conversion effi-ciency of solar energy.In the past decade,computational technologies and theoretical simulations have led to a major leap in the development of high-throughput computational screening strategies for novel high-efficiency photocatalysts.In this viewpoint,we started with introducing the challenges of photocatalysis from the view of experimental practice,especially the inefficiency of the traditional“trial and error”method.Sub-sequently,a cross-sectional comparison between experimental and high-throughput computational screening for photocatalysis is presented and discussed in detail.On the basis of the current experimental progress in photocatalysis,we also exemplified the various challenges associated with high-throughput computational screening strategies.Finally,we offered a preferred high-throughput computational screening procedure for pho-tocatalysts from an experimental practice perspective(model construction and screening,standardized experiments,assessment and revision),with the aim of a better correlation of high-throughput simulations and experimental practices,motivating to search for better descriptors.

Facet Engineering of Advanced Electrocatalysts Toward Hydrogen/Oxygen Evolution Reactions

The electrocatalytic water splitting technology can generate highpurity hydrogen without emitting carbon dioxide,which is in favor of relieving environmental pollution and energy crisis and achieving carbon neutrality.Electrocatalysts can effectively reduce the reaction energy barrier and increase the reaction efficiency.Facet engineering is considered as a promising strategy in controlling the ratio of desired crystal planes on the surface.Owing to the anisotropy,crystal planes with different orientations usually feature facet-dependent physical and chemical properties,leading to differences in the adsorption energies of oxygen or hydrogen intermediates,and thus exhibit varied electrocatalytic activity toward hydrogen evolution reaction(HER)and oxygen evolution reaction(OER).In this review,a brief introduction of the basic concepts,fundamental understanding of the reaction mechanisms as well as key evaluating parameters for both HER and OER are provided.The formation mechanisms of the crystal facets are comprehensively overviewed aiming to give scientific theory guides to realize dominant crystal planes.Subsequently,three strategies of selective capping agent,selective etching agent,and coordination modulation to tune crystal planes are comprehensively summarized.Then,we present an overview of significant contributions of facet-engineered catalysts toward HER,OER,and overall water splitting.In particular,we highlight that density functional theory calculations play an indispensable role in unveiling the structure–activity correlation between the crystal plane and catalytic activity.Finally,the remaining challenges in facet-engineered catalysts for HER and OER are provided and future prospects for designing advanced facet-engineered electrocatalysts are discussed.

Review on lithium metal anodes towards high energy density batteries

Lithium metal anode(LMA) is a promising candidate for achieving next-generation high-energy-density batteries due to its ultrahigh theoretical capacity and most negative electrochemical potential. However, the practical application of lithium metal battery(LMB) is largely retarded by the instable interfaces, uncontrolled dendrites, and rapid capacity deterioration. Herein, we present a comprehensive overview towards the working principles and inherent challenges of LMAs. Firstly, we diligently summarize the intrinsic mechanism of Li stripping and plating process. The recent advances in atomic and mesoscale simulations which are crucial in guiding mechanism study and material design are also summarized. Furthermore, the advanced engineering strategies which have been proved effective in protecting LMAs are systematically reviewed, including electrolyte optimization, artificial interface, composite/alloy anodes and so on. Finally, we highlight the current limitations and promising research directions of LMAs. This review sheds new lights on deeply understanding the intrinsic mechanism of LMAs, and calls for more endeavors to realize practical Li metal batteries.

Theoretical and experimental design in the study of sulfide-based solid-state battery and interfaces

In recent years,due to the increasing demand for portable electronic devices,rechargeable solid-state battery technology has developed rapidly.Lithium-ion batteries are the systems of choice,offering high energy density,flexible and lightweight design,and longer lifespan than comparable battery technologies.Therefore,a better understanding of the relationship between electrochemical mechanism and structural properties from theory and experiment will enable us to accelerate the development of high-performance and security batteries.This review discusses the interplay between theoretical calculation and experiment in the study of lithium ion battery materials.We introduce the application of theoretical calculation method in solid-state batteries through the combination of theory and experiment.We present the concept and assembly technology of solid-state batteries are reviewed.The basic parameters of solid-state electrolytes,especially sulfide-based solid-state electrolytes and their interface mechanisms with high-voltage cathode materials,are analyzed by theoretical methods.We present an overview on the scientific challenges,fundamental mechanisms,and design strategies for solid-state batteries,especially focusing on the issues of stability on solid-state electrolytes and the associated interfaces with both cathode and electrolyte.Owing to the theoretical models,we can not only reveal the unprecedented mechanism from the atomic scale,but also analyze the interface problems in the battery thoroughly,thus effectively designing more promising electrolyte and interface coating materials.It blazed a new trial for engineering an interphase with improved interfacial compatibility for a long-term cyclability.

Directly driven Rayleigh-Taylor instability of modulated CH targets

Directly driven ablative Rayleigh Taylor （R-T） instability of modulated CH targets was studied using the face- on X-ray radiography on the Shen-Guang II device. We obtained temporal evolution images of the R-T instability perturbation. The RT instability growth factor has been obtained by using the methods of fast Fourier transform and seeking the difference of light intensity between the peak and the valley of the targets. Through comparison with the the theoretical simulation, we found that the experimental data had a good agreement with the theoretical simulation results before 1.8 ns. and was lower than the theoretical simulation results after that.

Fabricating Na/In/C Composite Anode with Natrophilic Na-In Alloy Enables Superior Na Ion Deposition in the EC/PC Electrolyte

In conventional ethylene carbonate(EC)/propylene carbonate(PC)electrolyte,sodium metal reacts spontaneously and deleteriously with solvent molecules.This significantly limits the practical feasibility of high-voltage sodium metal batteries based on Na metal chemistry.Herein,we present a sodium metal alloy strategy via introducing NaIn and Na_(2)In phases in a Na/In/C composite,aiming at boosting Na ion deposition stability in the common EC/PC electrolyte.Symmetric cells with Na/In/C electrodes achieve an impressive long-term cycling capability at 1 mA cm^(-2)(>870 h)and 5 mA cm^(-2)(>560 h),respectively,with a capacity of 1 mAh cm^(-2).In situ optical microscopy clearly unravels a stable Na ion dynamic deposition process on the Na/In/C composite electrode surface,attributing to a dendrite-free and smooth morphology.Furthermore,theoretical simulations reveal intrinsic mechanism for the reversible Na ion deposition behavior with the composite Na/In/C electrode.Upon pairing with a highvoltage NaVPOF cathode,Na/In/C anode illustrates a better suitability in SMB s.This work promises an alternative alloying strategy for enhancing Na metal interfacial stability in the common EC/PC electrolyte for their future applications.

Catastrophe mechanism and disaster countermeasure for soft rock roadway surrounding rock in Meihe mine

The soft rock's heterogeneity and nonlinear mechanical behavior cause extremely difficult maintenance on the soft rock roadway. Aiming at the asymmetric deformation and destruction phenomenon appearing after excavating and supporting the 7101 air return way in Meihe mine, this paper comprehensively adopted a variety of methods to analyze the roadway surrounding rock deformation rule, obtaining the roadway surrounding rock stress and plastic zone distribution rule under no supporting condition and the roadway surrounding rock deformation features under original symmetric supporting condition.Furthermore, this paper revealed the catastrophe mechanism, and proposed the concept of ‘‘weak structure'' and the disaster countermeasure of ‘‘overall stabilizing the roadway and strengthening the support of weak structure''. The industrial test shows that the disaster control technology can realize the coordination deformation of the supporting structure and roadway surrounding rock, thus significantly controlling the deformation of roadway surrounding rock.

Effect of random phase error and baseline roll angle error on eddy identification by interferometric imaging altimeter

To achieve better observation for sea surface,a new generation of wide-swath interferometric altimeter satellites is proposed.Before satellite launch,it is particularly important to study the data processing methods and carry out the detailed error analysis of ocean satellites,because it is directly related to the ultimate ability of satellites to capture ocean information.For this purpose,ocean eddies are considered a specific case of ocean signals,and it can cause significant changes in sea surface elevation.It is suitable for theoretical simulation of the sea surface and systematic simulation of the altimeter.We analyzed the impacts of random error and baseline error on the sea surface and ocean signals and proposed a combined strategy of low-pass filtering,empirical orthogonal function(EOF)decomposition,and linear fitting to remove the errors.Through this strategy,sea surface anomalies caused by errors were considerably improved,and the capability of satellite for capturing ocean information was enhanced.Notably,we found that the baseline error in sea surface height data was likely to cause inaccuracy in eddy boundary detection,as well as false eddy detection.These abnormalities could be prevented for"clean"sea surface height after the errors removal.

Mechanisms of isomerization and hydration reactions of typicalβ-diketone at the air-droplet interface

Acetylacetone(AcAc)is a typical class ofβ-diketones with broad industrial applications due to the property of the keto-enol isomers,but its isomerization and chemical reactions at the air-droplet interface are still unclear.Hence,using combined molecular dynamics and quantum chemistry methods,the heterogeneous chemistry of AcAc at the air-droplet interface was investigated,including the attraction of AcAc isomers by the droplets,the distribution of isomers at the air-droplet interface,and the hydration reactions of isomers at the air-droplet interface.The results reveal that the preferential orientation of two AcAc isomers(keto-and enol-AcAc)to accumulate and accommodate at the acidic air-droplet interface.The isomerization of two AcAc isomers at the acidic air-droplet interface is more favorable than that at the neutral air-droplet interface because the“water bridge”structure is destroyed by H_(3)O^(+),especially for the isomerization from keto-Ac Ac to enol-AcAc.At the acidic air-droplet interface,the carbonyl or hydroxyl O-atoms of two AcAc isomers display an energetical preference to hydration.Keto-diol is the dominant products to accumulate at the air-droplet interface,and excessive keto-diol can enter the droplet interior to engage in the oligomerization.The photooxidation reaction of AcAc will increase the acidity of the air-droplet interface,which indirectly facilitate the uptake and formation of more keto-diol.Our results provide an insight into the heterogeneous chemistry ofβ-diketones and their influence on the environment.

SIMULATION OF ELECTRICAL FIELD FOR THE FORMATION MECHANISM OF BIRD'S NEST PATTERNED STRUCTURES BY ELECTROSPINNING

In our previous work, it was found that large electrospun from chlorinated polypropylene solution doped Bird＇s Nest patterned nanofibrous membranes can be simply with an ionic liquid, and a plausible formation mechanism of Bird＇s Nest patterned architectures was proposed. Here, we use Ansoft Maxwell version 12 software （3D, electrostatic solver） to simulate the electrical field distribution of the electrospinning setup, and to clarify the rationality of proposed formation mechanism. Calculation results clearly show that the introduction of charged nanofibrous bundles would produce a similar patterned electrical field distribution, which definitely confirms the important role of surface residual charges. The proposed mechanism can be well extended to other polymer systems including polystyrene, poly（acrylonitrile-co-acrylic acid） and chitosan/poly（ethylene oxide）.

Direct observation of metastable face-centered cubic Sb2Te3 crystal

Although phase change memory technology has developed drastically in the past two decades, the cognition of the key switching materials still ignores an important member, the face-centered cubic Sb2Te3. Apart from the well-known equilibrium hexagonal Sb2Te3 crystal, we prove the metastable face-centered cubic Sb2Te3 phase does exist. Such a metastable crystal contains a large concentration of vacancies randomly occupying the cationic lattice sites. The face-centered cubic to hexagonal phase transformation of Sb2Te3, accompanied by vacancy aggregation, occurs at a quite lower temperature compared to that of Ge2Sb2Te5 alloy. We prove that the covalent-like bonds prevail in the metastable Sb2Te3 crystal, deviating from the ideal resonant features. If a proper doping technique is adopted, the metastable Sb2Te3 phase could be promising for realizing reversibly swift and low-energy phase change memory applications. Our study may offer a new insight into commercialized Ge-Sb-Te systems and help in the design of novel phase change materials to boost the performances of the phase change memorv device.

Pillararene/Calixarene-based systems for battery and supercapacitor applications

Pillararene/calixarene-based functional materials have garnered significant attention for their unique topological/chemical structures and physicochemical properties,and their extended applications in electro-chemistry have given rise to a promising area of research.This review details current advance in developing electrochemical energy materials based on pillararene/calixarene systems from the viewpoint of both fundamental theoretical simulations and research on practical applications.First,we discuss the underlying mechanisms of applying pillararene/calixarene-based systems for electrochemical energy applications.Second,we summarize simulation studies on pillarquinone and calixquinone with intrinsic structures for applications in batteries.In addition,state-of-the-art applications of pillararene/calixarene-based systems in electrochemical energy storage devices such as lithium/sodium-ion batteries and supercapacitors are highlighted.The diverse roles they play and the various design strategies that have been investigated for high-performance pillararene/calixarene-based batteries are analyzed.Finally,we discuss the prospects for further developments in this emerging field.This review not only describes recent advances in pillararene/calixarene-based batteries and supercapacitors but also lays a firm groundwork for their further application in electrochemical energy engineering.

Mono-dispersed Ag nanoparticles decorated graphitic carbon nitride:An excellent lubricating additive as PPESK composite film

Studies show that two dimensional(2D)nanomaterial and its hybrid have a great promise in tribology for the special laminar microstructure.However,the majority of performed investigations about 2D graphitic carbon nitride(g-C_(3)N_(4))nanosheets are most focused on energy storage,catalysis,adsorption,rarely tribology.In the present study,g-C_(3)N_(4) supporting mono-dispersed Ag nanoparticle hybrid(g-C_(3)N_(4)/Ag)is prepared,and its microstructure and chemical composition are determined.More specifically,the tribological performance as the lubricating additive of poly phthalazinone ether sulfone ketone(PPESK)composite is investigated using the ball-on-disc friction tester.Moreover,the corresponding enhancement mechanism is well proposed based on the experimental analysis and theoretical simulation.Obtained results show that Ag nanoparticles with a size of about 10-20 nm are homogeneously anchored on g-C_(3)N_(4) nanosheets,favoring for good compatibility between g-C_(3)N_(4)/Ag and PPESK.It is found that when 0.3 wt%of g-C_(3)N_(4)/Ag is added to PPESK,the friction coefficient and wear rate of PPESK decrease by 68.9%and 97.1%,respectively.These reductions are mainly attributed to the synergistic self-lubricating effect of Ag nanoparticles and g-C_(3)N_(4) nanosheet,the formation of transfer film,as well as the limited effect of g-C_(3)N_(4)/Ag on the shear deformation of PPESK composite film.Furthermore,it is found that the proposed g-C_(3)N_(4)/Ag-PPESK composite still keeps reasonable friction-reducing and wear-resistant properties under heavy loads and high rotating speeds.The present study demonstrates that the proposed g-C_(3)N_(4)/Ag hybrid is an excellent lubricating additive for polymer composites.