This paper expounds the main structure design and function implementation of a provincial power grid relay protection setting calculation integration system. In accordance with the actual features of the relay protect...This paper expounds the main structure design and function implementation of a provincial power grid relay protection setting calculation integration system. In accordance with the actual features of the relay protection setting calculation work, setting calculation system is developed based on the project. For the development and research of integration of setting calculation system, to achieve a certain provincial power grid relay protection setting calculation and the standardization of the operation and management, network and intelligent, is of great significance.展开更多
AIM:To investigate the effect of pharmacological pupil alterations on intraocular lens(IOL)power calculations.METHODS:A systematic review and Meta-analysis of studies published before December 2023 in the PubMed,Embas...AIM:To investigate the effect of pharmacological pupil alterations on intraocular lens(IOL)power calculations.METHODS:A systematic review and Meta-analysis of studies published before December 2023 in the PubMed,Embase,and Cochrane library databases on the accuracy of pharmacological pupil changes on IOL power calculation was performed.The primary outcome was the results of IOL power calculations before and after the use of medications.Subgroup analyses were performed based on participants’basic characteristics,such as age,axial length(AL),and whether miosis or mydriasis were used as classification criteria for further analyses.Each eligible study was evaluated for potential risk of bias by the AHRQ assessment scale.The study was registered on PROSPERO(CRD 42024497535).RESULTS:A total of 3062 eyes from 21 studies were eligible.There was no significant difference in the IOL power calculation before and after pharmacological pupil changes using any of the Hoffer Q(WMD=0.055,95%CI=-0.046–0.156;P=0.29),SRK/T(WMD=0.003,95%CI=-0.073–0.080;P=0.93),Haigis(WMD=-0.030,95%CI=-0.176–0.116;P=0.69),Holladay 2(WMD=-0.042,95%CI=-0.366–0.282;P=0.80),and Barrett Universal Ⅱ(WMD=0.033,95%CI=-0.061–0.127;P=0.49)formulas.On the measurement of parameters related to IOL power calculation,for either miosis or mydriasis AL(P=0.98 and 0.29,respectively),lens thickness(P=0.96 and 0.13,respectively),and mean keratometry(P=0.90 and 0.86,respectively)did not present significant differences,while anterior chamber depth(P=0.07 and<0.01,respectively)and white-to-white distance(P=0.01 and 0.04,respectively)changed significantly between the two measurements prior and posterior.At the same time,despite there being some participants with the difference between the before and after calculations greater than 0.5 diopter,there was no significant difference in the incidence rate between these formulas.CONCLUSION:There is no significant effect of pharmacological pupil changes on the IOL power calculation.It will considerably reduce the visit time burden for patients who require cataract surgery.展开更多
The operation furnace profile for the high heat load zone was one of the important factors affecting the stable and high-quality production of the blast furnace,but it was difficult to monitor directly.To address this...The operation furnace profile for the high heat load zone was one of the important factors affecting the stable and high-quality production of the blast furnace,but it was difficult to monitor directly.To address this issue,an online calculation model for the operation furnace profile was proposed based on a dual-driven approach combining data and mechanisms,by integrating mechanism experiment,numerical simulation,and machine learning.The experimentally determined slag layer hanging temperature was 1130℃,and the thermal conductivity ranged from 1.32 to 1.96 m^(2)℃^(-1).Based on the 3D slag-hanging numerical simulation model,a database was constructed,containing 2294 sets of mechanism cases for the slag layer.The fusion of data modeling,heat transfer theory,and expert experience enabled the online calculation of key input variables for the operation furnace profile,particularly the quantification of the“black-box”variable of gas temperature.Simulated data were used as inputs,and light gradient boosting machine was applied to construct the online calculation model for the operation furnace profile.This model facilitated the online calculation of the slag layer thickness and other key indices.The coefficient of determination of the model exceeded 0.98,indicating high accuracy.A slag layer state judgment model was constructed,categorizing states as shedding,too thin,normal,and too thick.Real-time data were applied,and the average slag thickness in the high heat load area of the test data ranged from 40 to 80 mm,which was consistent with field experience.The absolute value of the Pearson correlation coefficient between slag layer thickness,thermocouple temperature,and heat load data was above 0.85,indicating that the calculated results closely aligned with the actual trends.A 3D visual online monitoring system for the operation furnace profile was created,and it has been successfully implemented at the blast furnace site.展开更多
Thermodynamic optimization of the AF-BeF_(2)(A=K,Rb,and Cs),KF-CsF,and RbF-CsF systems was performed within the framework of phase diagrams calculation.The model parameters were optimized based on experimental data an...Thermodynamic optimization of the AF-BeF_(2)(A=K,Rb,and Cs),KF-CsF,and RbF-CsF systems was performed within the framework of phase diagrams calculation.The model parameters were optimized based on experimental data and theoretically calculated values.The results show that the thermodynamically calculated values for the AF-BeF_(2)(A=K,Rb,and Cs),KF-CsF,and RbF-CsF systems agree well with the experimental data.Next,a set of reliable and self-consistent thermodynamic databases was built,and the liquidus projections and invariant points of the sub-ternary systems of the KF-RbF-CsF-BeF_(2)system were calculated.Furthermore,the melting temperature with the corresponding composition was predicted using the phase diagrams calculation technique,and the radial distribution functions,coordination numbers,angular distribution functions,and diffusion coefficients of the quaternary KF-RbF-CsF-BeF_(2)system were calculated using ab initio molecular dynamics.The results show that the quaternary KF-RbF-CsF-BeF_(2)system with the proportion 3.50-28.92-21.78-45.80 mol%or 1.80-35.42-52.40-10.38 mol%is one of the most promising candidate coolants for molten salt reactors in terms of thermodynamics and kinetics.This work provides direct guidelines for the screening and optimization of molten salts in the nuclear energy field.展开更多
The vacuum reactive wetting and brazing of Er_(2)Si_(2)O_(7)/MoSi_(2) coatings were investigated using a (CoFeNiCrMn)_(88)Nb_(12) high-entropy alloy (HEA) brazing filler. The microstructural evolution and wettability ...The vacuum reactive wetting and brazing of Er_(2)Si_(2)O_(7)/MoSi_(2) coatings were investigated using a (CoFeNiCrMn)_(88)Nb_(12) high-entropy alloy (HEA) brazing filler. The microstructural evolution and wettability of the HEA filler were analyzed, with particular attention to the surface energy, interfacial stability, and electronic properties of the HEA filler/rare earth silicate coating system, as determined by density functional theory (DFT). As Nb diffused into the interface and the ErNbO_(4) phase formed, the wetting angle gradually decreased to 23.12° The effective wetting and spreading of the HEA brazing filler on the rare earth silicate coating surface are strongly correlated with the formation of the ErNbO_(4) phase at the interface. Furthermore, DFT calculations reveal that the interfacial bonding energy between the BCC' and FCC' phases and the ErNbO_(4) phase, after the wetting reaction, is significantly higher than the bonding energy between the initial filler and Er_(2)Si_(2)O_(7). This finding suggests that the formation of the ErNbO_(4) phase improves the wetting and spreading behavior of the filler.展开更多
Currently,the development of high-efficiency two-dimensional(2D)transistors is still hindered by the limited availability of suitable semiconductors and the contact resistance between the metal contact and the 2D semi...Currently,the development of high-efficiency two-dimensional(2D)transistors is still hindered by the limited availability of suitable semiconductors and the contact resistance between the metal contact and the 2D semiconductors.Endeavors to address these challenges are highly desired.In this study,we conducted a comprehensive exploration of the potential 2D transition metal dinitrides(TMN_(2)s,TM=all the 3d,4d and 5d transition metals)with hexagonal(h-)and trigonal(t-)phases through systematic first-principles calculations.Among all h-TMN_(2)s and t-TMN_(2)s structures,we identified 8 TMN_(2)s that exhibit dynamical and thermal stability at room temperature.Of these,the h-TiN_(2),h-ZrN_(2)and h-HfN_(2)arefound to be semiconductors,and their direct bang gap,calculated at the HSE06 level,are 1.48,1.96 and 2.64 eV,respectively.The electron and hole mobility(μ_(e)andμ_(h))of these three structures exceed 1×10^(4)and1×10^(3)cm^(2)·V^(-1)·s^(-1),respectively.Especially,theμeof h-TiN_(2)amounts to 2.5×10^(4)cm^(2)·V^(-1)·s^(-1),and theμhof h-ZrN_(2)reaches to 7.7×10^(3)cm^(2)·V^(-1)·s^(-1).Importantly,unlike the MoS_(2)system,h-TMN_(2)forms Ohm contacts with both transition metals(e.g.,Cu)and 2D metals(e.g.,graphene),with tunneling possibilities exceeding 50%in the Cu system.These outstanding intrinsic semiconductor properties and contact characteristics exhibited by h-TMN_(2)highlight the immense potential of transition metal dinitrides in driving the advancement of next-generation information devices.Our findings significantly broaden the range of 2D materials and provide valuable insights for the development of high-eficiency 2D information devices.展开更多
The adsorptive denitrification performance of MIL-101(Cr)-0.5 toward pyridine,aniline or quinoline in simulated fuels with basic nitrogen content of 1732μg/g was evaluated separately.Furthermore,the effects of adsorp...The adsorptive denitrification performance of MIL-101(Cr)-0.5 toward pyridine,aniline or quinoline in simulated fuels with basic nitrogen content of 1732μg/g was evaluated separately.Furthermore,the effects of adsorption temperature,adsorption time and adsorbent dosage on their adsorptive denitrification performance were systematically investigated.The experimental results demonstrated that under a fixed adsorbent dosage of 0.05 g and a simulated fuel volume of 10 mL,the optimal removal efficiency for aniline was achieved at 30℃ within 30 min,whereas higher temperatures and longer times(40℃and 40 min)were required for effective removal of pyridine and quinoline.Density Functional Theory(DFT)calculations were conducted via Materials Studio(MS)software to study the adsorptive denitrification mechanism of MIL-101(Cr)toward these three basic nitrogen-containing compounds.The simulation calculation results revealed that the interaction between pyridine and MIL-101(Cr)primarily involved coordination adsorption.In contrast,the interaction between aniline or quinoline and MIL-101(Cr)proceeded mainly through coordination,with additional contributions fromπ-complexation and hydrogen bonding.The overall adsorption strength order is pyridine>aniline>quinoline.During the adsorption process,pyridine and quinoline transfer electrons to the MIL-101(Cr)surface through the H→C→N→Cr^(3+)pathway,while aniline transfers electrons to the MIL-101(Cr)surface through various pathways,including N→Cr^(3+),N→C→Cr^(3+)and N→H→O.Furthermore,adsorption kinetics studies indicated that the adsorption processes for all three basic nitrogen-containing compounds followed the quasi second order kinetic models.The experimental results on the effect of benzene on the adsorptive denitrification performance of MIL-101(Cr)-0.5 demonstrated that benzene exerted a more significant impact on the adsorption of aniline and quinoline.Finally,the adsorbent was regenerated using ethanol washing.It was found that MIL-101(Cr)-0.5 retained stable denitrification performance after two regeneration cycles.展开更多
N,N,N',N'-tetraoctyl diglycolamide(TODGA)is a potential extractant for the co-extraction of lanthanides and actinides in high-level liquid waste.In this study,the radiolysis and extraction properties of TODGA ...N,N,N',N'-tetraoctyl diglycolamide(TODGA)is a potential extractant for the co-extraction of lanthanides and actinides in high-level liquid waste.In this study,the radiolysis and extraction properties of TODGA in kerosene solvents contacted with the aqueous phase of varying HNO_(3) concentrations were systematically investigated,and the complexation mechanism was analyzed in conjunction with density functional theory(DFT)calculations.After γ-irradiation,the variation of TODGA concentration was detected,and the variation trends in the relative content of radiolysis products(RPs)with sample type and absorbed dose were demonstrated.Results indicated that the breaking of the amide bond,ether bond,and C_(amide)-C_(ether)bond was the primary radiolysis routes.The aqueous-phase precipitate was studied as a potential new mode of TODGA radiolysis in ultrapure water aqueous phase.Moreover,TODGA/kerosene exhibited excellent extraction capabilities for lanthanides even after absorbing 100 kGy,and HNO_(3) can maintain a portion of TODGA's extraction capacity.The DFT method was applied to calculate and evaluate the complexing ability of TODGA and some of its RPs toward lanthanides.The results revealed that the complexing ability of TODGA for Ce(Ⅲ),Eu(Ⅲ),and Dy(Ⅲ)was enhanced successively,and the complexing ability of the RPs with intact oxygen-containing structures could not be neglected.展开更多
Existing numerical methods for complex composites, such as multiscale simulation and neural network algorithms, face significant limitations. Multiscale techniques are often prohibitively expensive for large models, w...Existing numerical methods for complex composites, such as multiscale simulation and neural network algorithms, face significant limitations. Multiscale techniques are often prohibitively expensive for large models, while neural networks struggle to represent underlying microscopic material properties. To overcome these challenges, a meso-micro scale numerical method using a virtual node approach is developed in this study. A Wbraid/Al/Epoxy functional structural material is fabricated, and a representative periodic unit cell is identified based on its architecture. The complex structure is then discretized into nodes, and mechanical interactions are governed by pre-defined computation rules. This virtual node method is systematically compared against both multiscale simulation and a neural network algorithm, with validation provided through mechanical experiments. The results demonstrate that the nodal operation strategy significantly reduces computational resource requirements. By quantifying microscopic bonding with coefficients, explicit interface treatment is avoided, granting the method strong adaptability to lattice materials. The method can simulate extremely complex structures using parameters from simple tests and is suited for large systems. Compared to three-point bending experiments, errors for multiscale, virtual node, and neural network methods were 12.4%, 6.9%, and 34.5%, respectively. Under dynamic compression, the errors were 2.7%, 9.3%, and 15.43%. The virtual node method demonstrated superior accuracy under static conditions, enabling efficient prediction and auxiliary development of complex structural materials.展开更多
Underwater gas-liquid two-phase propulsion technology is an emerging propulsion method that offers high efficiency and unrestricted navigation speed.The integration of this technology into water ramjet engines can sig...Underwater gas-liquid two-phase propulsion technology is an emerging propulsion method that offers high efficiency and unrestricted navigation speed.The integration of this technology into water ramjet engines can significantly enhance propulsion efficiency and holds substantial potential for broad applications.However,forming a gas-liquid two-phase flow within the nozzle requires introducing a large amount of rammed seawater.At this time,there is a complex phase transition problem of combustion products in the combustion chamber,which makes the thermodynamic calculation for gas-liquid two-phase water ramjet engines particularly challenging.This paper proposes a thermodynamic calculation method for gas-liquid two-phase water ramjet engines,based on the energy equation for gas-liquid two-phase flow and traditional thermodynamic principles,enabling thermodynamic calculations under conditions of ultra-high water-fuel ratios.Additionally,ground ignition tests of the gas-liquid two-phase engine were conducted,yielding critical engine test parameters.The results demonstrate that the gas-liquid two-phase water ramjet engine achieves a high specific impulse,with a theoretical maximum specific impulse of up to 7000(N s)/kg.The multiphase flow effects significantly impact engine performance,with specific impulse losses reaching up to 25.86%.The error between the thrust and specific impulse in the ground test and the theoretical values is within 10%,validating the proposed thermodynamic calculation method as a reliable reference for further research on gas-liquid two-phase water ramjet engines.展开更多
Tantalum(Ta)and niobium(Nb)are key strategic metals used in the aerospace,steel,and chemical industries.Columbite‒tan-talite is the primary Ta-and Nb-containing mineral.Flotation is an effective and practical approach...Tantalum(Ta)and niobium(Nb)are key strategic metals used in the aerospace,steel,and chemical industries.Columbite‒tan-talite is the primary Ta-and Nb-containing mineral.Flotation is an effective and practical approach for preconcentrating columbite-tantalite.However,the inevitable introduction of Ca,Mg,and other ions from process water and mineral dissolution during beneficiation can significantly affect the flotation performance of columbite‒tantalite.This study systematically investigated the effects of Ca^(2+)and Mg^(2+) on columbite‒tantalite flotation in a sodium oleate(NaOL)system.Flotation experiments revealed that,at pH=10,the addition of Ca^(2+) and Mg^(2+)markedly suppressed the flotation of columbite–tantalite,reducing the recovery by 94.86%and 92.55%,respectively.Characterization revealed that NaOL forms a hexagonal ring structure with Mn sites on the columbite‒tantalite(100)crystal surface.However,Ca^(2+) and Mg^(2+)ions interfere with the chemical adsorption of NaOL by reacting with it to form oleate precipitates,which subsequently cover the mineral surface.Therefore,excess NaOL did not facilitate the effective flotation of columbite‒tantalite.Furthermore,NaOL,as compared with the columbite‒tantalite surface,tended to interact with Ca^(2+)and Mg^(2+)to deactivate the collector.This paper elucidates the inhibitory effects of Ca^(2+)and Mg^(2+)on the flotation of columbite‒tantalite.Consequently,the selective removal of metal ions,such as Ca^(2+) and Mg^(2+),from the slurry is essential to improve both the flotation efficiency and recovery of columbite‒tantalite,particularly when processing ores with high water hardness or containing easily leachable metal ions.展开更多
Deformations in high fill foundations comprising soil–stone mixtures must be accurately predicted to ensure construction quality and long-term operational safety.However,existing computational and analytical methods ...Deformations in high fill foundations comprising soil–stone mixtures must be accurately predicted to ensure construction quality and long-term operational safety.However,existing computational and analytical methods inadequately capture their complex mechanical behavior.We conducted a series of triaxial tests on unsaturated soil samples collected from a high fill project site in northwestern China under three stress paths.The incremental nonlinear and elastoplastic constitutive models for unsaturated soils were modified,and a calculation method was developed for the vertical and lateral deformations of high fill foundations using the layered summation approach.The results indicate that for soil samples with the same mixing ratio(m)and compaction coefficient(n),the strength of the sample and its tendency to exhibit shear dilation increase with the net confining pressure or matric suction.Additionally,the stress–strain curve of the soil sample gradually changes from the strain-hardening type to the ideal elastoplastic type as the compaction coefficient increases.Moreover,the compaction coefficient is an important factor influencing the magnitude of yield stress and yield suction in soil samples,and the yield points of both are similar in shape to the loadingcollapse(LC)and suction increase(SI)yield lines obtained using the Barcelona model in the net mean stress-generalized shear stress(p-s)plane,respectively.The modified incremental nonlinear instantaneous model simultaneously considers the effects of the compaction coefficient,suction and mixing ratio,and the model parameter can be simplified to the tangential modulus expression in the Duncan-Chang model when the suction is zero.Furthermore,the modified elastoplastic constitutive model,which considers the effects of the net mean stress,suction and partial stress,can be simplified to the elastoplastic constitutive relationship of saturated soil when the suction is zero.The proposed deformation calculation method,based on the layered summation theory,is applicable to both elastic and elastoplastic foundation states,as confirmed through numerical simulations.Our work can be used as a reference for the calculation of foundation deformation in similar mixed material high fill projects.展开更多
Investigating the detonation reaction zone structures of high explosives is significant for understanding detonation reaction mechanism.This study employed an integrated approach combining machine learning prediction,...Investigating the detonation reaction zone structures of high explosives is significant for understanding detonation reaction mechanism.This study employed an integrated approach combining machine learning prediction,theoretical calculation,and experimental characterization to determine the detonation reaction zone width of CL-20-based aluminized explosive.In this study,the detonation reaction zone refers to the reaction zone between the von Neumann(VN)peak and sonic point,which usually means the so-called detonation driving zone(DDZ).For the machine learning prediction,an ensemble model integrating Random Forest and Support Vector Regression was developed to predict the reaction zone width using a dataset of 19 publicly available samples.For the theoretical calculation,the Wood-Kirkwood(W-K)detonation theory model was utilized to implement numerical calculation of the reaction zone structures,incorporating chemical reaction kinetics to describe the detonation reaction progress.In experimental characterization,the Photon Doppler Velocimetry(PDV)was applied with LiF as the optical window to measure the particle velocity profile of detonation products and derive the reaction zone width.The results indicate that the reaction zone width values are 0.25 mm,0.28 mm,and 0.26 mm obtained from machine learning prediction,theoretical calculation,and experimental characterization,respectively.The corresponding velocities at the Chapman-Jouguet(CJ)point are 1,938 m/s,2,047 m/s,and 1,982 m/s,respectively.The maximum relative deviation in reaction zone width among three methods is approximately 7.7%,while that for CJ particle velocity is approximately 3.3%.These results from all three methods agree well within engineering error.This validates the effectiveness of integrating machine learning prediction,theoretical calculation and advanced experimental techniques for studying the detonation reaction zone structures of high explosives.This research provides insights into the detonation reaction mechanism and reaction zone characteristics of CL-20-based aluminized explosive.展开更多
Rising global temperatures alongside increasing energy demand highlight the imperative for sustainable and energy-efficient refrigeration technologies.Magnetic refrigeration,based on the magnetocaloric effect(MCE),pre...Rising global temperatures alongside increasing energy demand highlight the imperative for sustainable and energy-efficient refrigeration technologies.Magnetic refrigeration,based on the magnetocaloric effect(MCE),presents a compelling solid-state alternative to traditional vapor-compression systems.However,many high-performance magnetocaloric materials rely on critical elements such as rare earths,cobalt and germanium.Despite extensive compositional flexibility,high-entropy alloys(HEAs)have predominantly been investigated in equiatomic compositions incorporating significant quantities of highly critical elements to achieve large MCE or mixing rare-earth elements in majority proportions that only yield moderate MCE values,thereby failing to address issues of material criticality.In this study,we present a criticality-aware design strategy for the MnNiSi-HEA system,exemplifying a prototype of the latest third-generation HEAs.Various substitutional approaches were evaluated to achieve the coupling between magnetic and structural transitions.The most effective pathway,identified through the co-substitution of Fe and Cu reduces the structural transition temperature by over 900 K relative to MnNiSi while preserving the ferromagnetic characteristics of the low-temperature phase,successfully inducing a first-order magnetostructural transformation near room temperature.The resulting alloys,Mn_(0.5)Fe_(0.5)Ni_(1−x)Cu_(x)Si,exhibit coupled transitions spanning more than 100 K and demonstrate the highest MCE reported to date among HEAs free of cobalt,germanium and rare-earth elements,outperforming previous records by 360%.Complementary density functional theory calculations confirm the stability of the orthorhombic and hexagonal phases.Predictions of lattice entropy change closely match calorimetric measurements.This study establishes a new benchmark for low-criticality magnetocaloric HEAs,underscoring that optimal functional performance and sustainable material development can be achieved concomitantly.The proposed design methodology offers a valuable framework for advancing resource-resilient solid-state cooling materials and underscores the potential of HEAs as a platform for sustainable functional materials.展开更多
4-Bromo-3-methylphenol(BMP)is an important chemical intermediate with wide applications in the fields of medicine and pesticides.The synthesis of BMP from m-cresol via bromination is easy to carry out on an industrial...4-Bromo-3-methylphenol(BMP)is an important chemical intermediate with wide applications in the fields of medicine and pesticides.The synthesis of BMP from m-cresol via bromination is easy to carry out on an industrial scale.However,due to the formation of regioisomeric impurities during bromination and the low melting point of BMP,the separation process is prone to the formation of oily substances,resulting in low yield and purity.In this work,a new cocrystallization engineering approach was proposed to separate and purify BMP.Through design of experiments,the cocrystallization process of BMP and triethylenediamine(DABCO)was optimized using a minimum-run resolution IV screening design combined with response surface methodology.In addition,the obtained 2BMP-DABCO powder was characterized by thermal analysis,powder X-ray diffraction,infrared spectroscopy,and scanning electron microscopy.Single crystals of 2BMP-DABCO were grown from acetone by slow evaporation,and detailed structural information was obtained through single-crystal X-ray diffraction.The self-assembly mechanism was further clarified by density functional theory calculations.This study provides a simple,robust,and scalable method for the production of BMP and offers a reference for the separation and purification of phenolic substances.展开更多
The study of nuclear isomers can deepen our understanding of nuclear structure and astrophysics.In this work,we have performed the ab initio calculations of isomers in the N=49 isotones.With a chiral two-plus three-nu...The study of nuclear isomers can deepen our understanding of nuclear structure and astrophysics.In this work,we have performed the ab initio calculations of isomers in the N=49 isotones.With a chiral two-plus three-nucleon force,the valence-space effective Hamiltonian was derived using the ab initio many-body perturbation theory named Q-box folded diagrams.The effective operators of electromagnetic operators andβ-decay were obtained using ■-box folded diagrams.With the effective Hamiltonian and operators,we studied the properties of the isomers,gaining a microscopic understanding of the single-particle behaviour of the isomers which we are interested in,showing the reliability of the ab initio calculations.展开更多
The electric double layer(EDL)at the electrochemical interface is crucial for ion transport,charge transfer,and surface reactions in aqueous rechargeable zinc batteries(ARZBs).However,Zn anodes routinely encounter per...The electric double layer(EDL)at the electrochemical interface is crucial for ion transport,charge transfer,and surface reactions in aqueous rechargeable zinc batteries(ARZBs).However,Zn anodes routinely encounter persistent dendrite growth and parasitic reactions,driven by the inhomogeneous charge distribution and water-dominated environment within the EDL.Compounding this,classical EDL theory,rooted in meanfield approximations,further fails to resolve molecular-scale interfacial dynamics under battery-operating conditions,limiting mechanistic insights.Herein,we established a multiscale theoretical calculation framework from single molecular characteristics to interfacial ion distribution,revealing the EDL’s structure and interactions between different ions and molecules,which helps us understand the parasitic processes in depth.Simulations demonstrate that water dipole and sulfate ion adsorption at the inner Helmholtz plane drives severe hydrogen evolution and by-product formation.Guided by these insights,we engineered a“water-poor and anion-expelled”EDL using 4,1’,6’-trichlorogalactosucrose(TGS)as an electrolyte additive.As a result,Zn||Zn symmetric cells with TGS exhibited stable cycling for over 4700 h under a current density of 1 mA cm^(−2),while NaV_(3)O_(8)·1.5H_(2)O-based full cells kept 90.4%of the initial specific capacity after 800 cycles at 5 A g^(−1).This work highlights the power of multiscale theoretical frameworks to unravel EDL complexities and guide high-performance ARZB design through integrated theory-experiment approaches.展开更多
The structural, electronic and elastic properties of common intermetallic compounds in FeTiCoNiVCrMnCuAI system high entropy alloy were investigated by the first principles calculation. The calculation results of form...The structural, electronic and elastic properties of common intermetallic compounds in FeTiCoNiVCrMnCuAI system high entropy alloy were investigated by the first principles calculation. The calculation results of formation enthalpy and cohesive energy show that FeTi, Fe2Ti, AlCrFe2, Co2Ti, AlMn2V and Mn2Ti phases may form in the formation process of the alloy. Further studies show that FeTi, FezTi, AlCrFe2, Co2Ti and AlMn2V phases with higher shear modulus and elastic modulus would be excellent strengthening phases in high entropy alloy and would improve the hardness of the alloy. In addition, the partial density of states was investigated for revealing the bonding mode, and the analyses on the strength of p-d hybridization also reveal the underlying mechanism for the elastic properties of these compounds.展开更多
In this paper, a synthetic mathematical model of load flow for flexible AC transmission systems (FACTS) with unified power flow controller (UPFC) is presented based on the analysis of basic principle and operation sta...In this paper, a synthetic mathematical model of load flow for flexible AC transmission systems (FACTS) with unified power flow controller (UPFC) is presented based on the analysis of basic principle and operation state of UPFC. The model can use the fast P Q decoupled load flow method. Examples of test systems show that the proposed model and method have good convergence. An effective tool is provided by the load flow computer program to analyze the load flow and initial valve calculation of the dynamic state of FACTS.展开更多
Taking cemented coal gangue pipeline transportation system in Suncun Coal Mine, Xinwen Mining Group, Shandong Province, China, as an example, the hydraulic calculation approaches and process about gravity pipeline tra...Taking cemented coal gangue pipeline transportation system in Suncun Coal Mine, Xinwen Mining Group, Shandong Province, China, as an example, the hydraulic calculation approaches and process about gravity pipeline transportation of backfill slurry were investigated. The results show that the backfill capability of the backfill system should be higher than 74.4 m3/h according to the mining production and backfill times in the mine; the minimum velocity (critical velocity) and practical working velocity of the backfill slurry are 1.44 and 3.82 m/s, respectively. Various formulae give the maximum ratio of total length to vertical height of pipeline (L/H ratio) of the backfill system of 5.4, and then the reliability and capability of the system can be evaluated.展开更多
文摘This paper expounds the main structure design and function implementation of a provincial power grid relay protection setting calculation integration system. In accordance with the actual features of the relay protection setting calculation work, setting calculation system is developed based on the project. For the development and research of integration of setting calculation system, to achieve a certain provincial power grid relay protection setting calculation and the standardization of the operation and management, network and intelligent, is of great significance.
基金Supported by Beijing Natural Science Foundation from Beijing Municipal Government(No.7202030).
文摘AIM:To investigate the effect of pharmacological pupil alterations on intraocular lens(IOL)power calculations.METHODS:A systematic review and Meta-analysis of studies published before December 2023 in the PubMed,Embase,and Cochrane library databases on the accuracy of pharmacological pupil changes on IOL power calculation was performed.The primary outcome was the results of IOL power calculations before and after the use of medications.Subgroup analyses were performed based on participants’basic characteristics,such as age,axial length(AL),and whether miosis or mydriasis were used as classification criteria for further analyses.Each eligible study was evaluated for potential risk of bias by the AHRQ assessment scale.The study was registered on PROSPERO(CRD 42024497535).RESULTS:A total of 3062 eyes from 21 studies were eligible.There was no significant difference in the IOL power calculation before and after pharmacological pupil changes using any of the Hoffer Q(WMD=0.055,95%CI=-0.046–0.156;P=0.29),SRK/T(WMD=0.003,95%CI=-0.073–0.080;P=0.93),Haigis(WMD=-0.030,95%CI=-0.176–0.116;P=0.69),Holladay 2(WMD=-0.042,95%CI=-0.366–0.282;P=0.80),and Barrett Universal Ⅱ(WMD=0.033,95%CI=-0.061–0.127;P=0.49)formulas.On the measurement of parameters related to IOL power calculation,for either miosis or mydriasis AL(P=0.98 and 0.29,respectively),lens thickness(P=0.96 and 0.13,respectively),and mean keratometry(P=0.90 and 0.86,respectively)did not present significant differences,while anterior chamber depth(P=0.07 and<0.01,respectively)and white-to-white distance(P=0.01 and 0.04,respectively)changed significantly between the two measurements prior and posterior.At the same time,despite there being some participants with the difference between the before and after calculations greater than 0.5 diopter,there was no significant difference in the incidence rate between these formulas.CONCLUSION:There is no significant effect of pharmacological pupil changes on the IOL power calculation.It will considerably reduce the visit time burden for patients who require cataract surgery.
基金financially supported by the National Natural Science Foundation of China(Grant Nos.52404343 and 52274326)the Fundamental Research Funds for the Central Universities(Grant Nos.N2425031 and N25BJD007)+1 种基金the China Postdoctoral Science Foundation(Grant No.2024M760370)the Liaoning Province Science and Technology Plan Joint Program(Key Research and Development Program Project)(Grant No.2023JH2/101800058).
文摘The operation furnace profile for the high heat load zone was one of the important factors affecting the stable and high-quality production of the blast furnace,but it was difficult to monitor directly.To address this issue,an online calculation model for the operation furnace profile was proposed based on a dual-driven approach combining data and mechanisms,by integrating mechanism experiment,numerical simulation,and machine learning.The experimentally determined slag layer hanging temperature was 1130℃,and the thermal conductivity ranged from 1.32 to 1.96 m^(2)℃^(-1).Based on the 3D slag-hanging numerical simulation model,a database was constructed,containing 2294 sets of mechanism cases for the slag layer.The fusion of data modeling,heat transfer theory,and expert experience enabled the online calculation of key input variables for the operation furnace profile,particularly the quantification of the“black-box”variable of gas temperature.Simulated data were used as inputs,and light gradient boosting machine was applied to construct the online calculation model for the operation furnace profile.This model facilitated the online calculation of the slag layer thickness and other key indices.The coefficient of determination of the model exceeded 0.98,indicating high accuracy.A slag layer state judgment model was constructed,categorizing states as shedding,too thin,normal,and too thick.Real-time data were applied,and the average slag thickness in the high heat load area of the test data ranged from 40 to 80 mm,which was consistent with field experience.The absolute value of the Pearson correlation coefficient between slag layer thickness,thermocouple temperature,and heat load data was above 0.85,indicating that the calculated results closely aligned with the actual trends.A 3D visual online monitoring system for the operation furnace profile was created,and it has been successfully implemented at the blast furnace site.
基金supported by the National Natural Science Foundation of China(Nos.12205364 and 12375282)Guangdong Provincial Natural Science Foundation(Nos.2024A1515012570 and 2024A1515010885)the Fundamental Research funds for the Central Universities,Sun Yat sen University。
文摘Thermodynamic optimization of the AF-BeF_(2)(A=K,Rb,and Cs),KF-CsF,and RbF-CsF systems was performed within the framework of phase diagrams calculation.The model parameters were optimized based on experimental data and theoretically calculated values.The results show that the thermodynamically calculated values for the AF-BeF_(2)(A=K,Rb,and Cs),KF-CsF,and RbF-CsF systems agree well with the experimental data.Next,a set of reliable and self-consistent thermodynamic databases was built,and the liquidus projections and invariant points of the sub-ternary systems of the KF-RbF-CsF-BeF_(2)system were calculated.Furthermore,the melting temperature with the corresponding composition was predicted using the phase diagrams calculation technique,and the radial distribution functions,coordination numbers,angular distribution functions,and diffusion coefficients of the quaternary KF-RbF-CsF-BeF_(2)system were calculated using ab initio molecular dynamics.The results show that the quaternary KF-RbF-CsF-BeF_(2)system with the proportion 3.50-28.92-21.78-45.80 mol%or 1.80-35.42-52.40-10.38 mol%is one of the most promising candidate coolants for molten salt reactors in terms of thermodynamics and kinetics.This work provides direct guidelines for the screening and optimization of molten salts in the nuclear energy field.
基金support from the National Natural Science Foundation of China(No.52374402)the National Key Research and Development Program(No.2022YFB3402200)+2 种基金the National Science and Technology Major Project(No.J2022-VII-0003-0045)the Project of Key areas of innovation team in Shaanxi Province(No.2024RS-CXTD-20)the Innovation Foundation for Doctor Dissertation of Northwestern Polytechnical University(No.CX2024055).
文摘The vacuum reactive wetting and brazing of Er_(2)Si_(2)O_(7)/MoSi_(2) coatings were investigated using a (CoFeNiCrMn)_(88)Nb_(12) high-entropy alloy (HEA) brazing filler. The microstructural evolution and wettability of the HEA filler were analyzed, with particular attention to the surface energy, interfacial stability, and electronic properties of the HEA filler/rare earth silicate coating system, as determined by density functional theory (DFT). As Nb diffused into the interface and the ErNbO_(4) phase formed, the wetting angle gradually decreased to 23.12° The effective wetting and spreading of the HEA brazing filler on the rare earth silicate coating surface are strongly correlated with the formation of the ErNbO_(4) phase at the interface. Furthermore, DFT calculations reveal that the interfacial bonding energy between the BCC' and FCC' phases and the ErNbO_(4) phase, after the wetting reaction, is significantly higher than the bonding energy between the initial filler and Er_(2)Si_(2)O_(7). This finding suggests that the formation of the ErNbO_(4) phase improves the wetting and spreading behavior of the filler.
基金financially supported by the National Natural Science Foundation of China(No.52171141)the Fund of Natural Science Special(Special Post)Research Foundation of Guizhou University(No.2023-032)the Fund of Research Foundation of Guizhou University(No.2024-33)
文摘Currently,the development of high-efficiency two-dimensional(2D)transistors is still hindered by the limited availability of suitable semiconductors and the contact resistance between the metal contact and the 2D semiconductors.Endeavors to address these challenges are highly desired.In this study,we conducted a comprehensive exploration of the potential 2D transition metal dinitrides(TMN_(2)s,TM=all the 3d,4d and 5d transition metals)with hexagonal(h-)and trigonal(t-)phases through systematic first-principles calculations.Among all h-TMN_(2)s and t-TMN_(2)s structures,we identified 8 TMN_(2)s that exhibit dynamical and thermal stability at room temperature.Of these,the h-TiN_(2),h-ZrN_(2)and h-HfN_(2)arefound to be semiconductors,and their direct bang gap,calculated at the HSE06 level,are 1.48,1.96 and 2.64 eV,respectively.The electron and hole mobility(μ_(e)andμ_(h))of these three structures exceed 1×10^(4)and1×10^(3)cm^(2)·V^(-1)·s^(-1),respectively.Especially,theμeof h-TiN_(2)amounts to 2.5×10^(4)cm^(2)·V^(-1)·s^(-1),and theμhof h-ZrN_(2)reaches to 7.7×10^(3)cm^(2)·V^(-1)·s^(-1).Importantly,unlike the MoS_(2)system,h-TMN_(2)forms Ohm contacts with both transition metals(e.g.,Cu)and 2D metals(e.g.,graphene),with tunneling possibilities exceeding 50%in the Cu system.These outstanding intrinsic semiconductor properties and contact characteristics exhibited by h-TMN_(2)highlight the immense potential of transition metal dinitrides in driving the advancement of next-generation information devices.Our findings significantly broaden the range of 2D materials and provide valuable insights for the development of high-eficiency 2D information devices.
基金Supported by Basic Scientific Research Project of the Liaoning Provincial Department of Education Has Been Unveiled to Facilitate Local Project Funding (JYTMS20230835)Enhanced Scientific Research Project Funded by the Departmentof Higher Education in Liaoning Province (General program)(JYTMS20230852)。
文摘The adsorptive denitrification performance of MIL-101(Cr)-0.5 toward pyridine,aniline or quinoline in simulated fuels with basic nitrogen content of 1732μg/g was evaluated separately.Furthermore,the effects of adsorption temperature,adsorption time and adsorbent dosage on their adsorptive denitrification performance were systematically investigated.The experimental results demonstrated that under a fixed adsorbent dosage of 0.05 g and a simulated fuel volume of 10 mL,the optimal removal efficiency for aniline was achieved at 30℃ within 30 min,whereas higher temperatures and longer times(40℃and 40 min)were required for effective removal of pyridine and quinoline.Density Functional Theory(DFT)calculations were conducted via Materials Studio(MS)software to study the adsorptive denitrification mechanism of MIL-101(Cr)toward these three basic nitrogen-containing compounds.The simulation calculation results revealed that the interaction between pyridine and MIL-101(Cr)primarily involved coordination adsorption.In contrast,the interaction between aniline or quinoline and MIL-101(Cr)proceeded mainly through coordination,with additional contributions fromπ-complexation and hydrogen bonding.The overall adsorption strength order is pyridine>aniline>quinoline.During the adsorption process,pyridine and quinoline transfer electrons to the MIL-101(Cr)surface through the H→C→N→Cr^(3+)pathway,while aniline transfers electrons to the MIL-101(Cr)surface through various pathways,including N→Cr^(3+),N→C→Cr^(3+)and N→H→O.Furthermore,adsorption kinetics studies indicated that the adsorption processes for all three basic nitrogen-containing compounds followed the quasi second order kinetic models.The experimental results on the effect of benzene on the adsorptive denitrification performance of MIL-101(Cr)-0.5 demonstrated that benzene exerted a more significant impact on the adsorption of aniline and quinoline.Finally,the adsorbent was regenerated using ethanol washing.It was found that MIL-101(Cr)-0.5 retained stable denitrification performance after two regeneration cycles.
文摘N,N,N',N'-tetraoctyl diglycolamide(TODGA)is a potential extractant for the co-extraction of lanthanides and actinides in high-level liquid waste.In this study,the radiolysis and extraction properties of TODGA in kerosene solvents contacted with the aqueous phase of varying HNO_(3) concentrations were systematically investigated,and the complexation mechanism was analyzed in conjunction with density functional theory(DFT)calculations.After γ-irradiation,the variation of TODGA concentration was detected,and the variation trends in the relative content of radiolysis products(RPs)with sample type and absorbed dose were demonstrated.Results indicated that the breaking of the amide bond,ether bond,and C_(amide)-C_(ether)bond was the primary radiolysis routes.The aqueous-phase precipitate was studied as a potential new mode of TODGA radiolysis in ultrapure water aqueous phase.Moreover,TODGA/kerosene exhibited excellent extraction capabilities for lanthanides even after absorbing 100 kGy,and HNO_(3) can maintain a portion of TODGA's extraction capacity.The DFT method was applied to calculate and evaluate the complexing ability of TODGA and some of its RPs toward lanthanides.The results revealed that the complexing ability of TODGA for Ce(Ⅲ),Eu(Ⅲ),and Dy(Ⅲ)was enhanced successively,and the complexing ability of the RPs with intact oxygen-containing structures could not be neglected.
文摘Existing numerical methods for complex composites, such as multiscale simulation and neural network algorithms, face significant limitations. Multiscale techniques are often prohibitively expensive for large models, while neural networks struggle to represent underlying microscopic material properties. To overcome these challenges, a meso-micro scale numerical method using a virtual node approach is developed in this study. A Wbraid/Al/Epoxy functional structural material is fabricated, and a representative periodic unit cell is identified based on its architecture. The complex structure is then discretized into nodes, and mechanical interactions are governed by pre-defined computation rules. This virtual node method is systematically compared against both multiscale simulation and a neural network algorithm, with validation provided through mechanical experiments. The results demonstrate that the nodal operation strategy significantly reduces computational resource requirements. By quantifying microscopic bonding with coefficients, explicit interface treatment is avoided, granting the method strong adaptability to lattice materials. The method can simulate extremely complex structures using parameters from simple tests and is suited for large systems. Compared to three-point bending experiments, errors for multiscale, virtual node, and neural network methods were 12.4%, 6.9%, and 34.5%, respectively. Under dynamic compression, the errors were 2.7%, 9.3%, and 15.43%. The virtual node method demonstrated superior accuracy under static conditions, enabling efficient prediction and auxiliary development of complex structural materials.
基金supported by the Stable Support Fund forBasic Disciplines,China(No.3072024WD0201)。
文摘Underwater gas-liquid two-phase propulsion technology is an emerging propulsion method that offers high efficiency and unrestricted navigation speed.The integration of this technology into water ramjet engines can significantly enhance propulsion efficiency and holds substantial potential for broad applications.However,forming a gas-liquid two-phase flow within the nozzle requires introducing a large amount of rammed seawater.At this time,there is a complex phase transition problem of combustion products in the combustion chamber,which makes the thermodynamic calculation for gas-liquid two-phase water ramjet engines particularly challenging.This paper proposes a thermodynamic calculation method for gas-liquid two-phase water ramjet engines,based on the energy equation for gas-liquid two-phase flow and traditional thermodynamic principles,enabling thermodynamic calculations under conditions of ultra-high water-fuel ratios.Additionally,ground ignition tests of the gas-liquid two-phase engine were conducted,yielding critical engine test parameters.The results demonstrate that the gas-liquid two-phase water ramjet engine achieves a high specific impulse,with a theoretical maximum specific impulse of up to 7000(N s)/kg.The multiphase flow effects significantly impact engine performance,with specific impulse losses reaching up to 25.86%.The error between the thrust and specific impulse in the ground test and the theoretical values is within 10%,validating the proposed thermodynamic calculation method as a reliable reference for further research on gas-liquid two-phase water ramjet engines.
基金financially supported by the National Nat-ural Science Foundation of China (No.91962223).
文摘Tantalum(Ta)and niobium(Nb)are key strategic metals used in the aerospace,steel,and chemical industries.Columbite‒tan-talite is the primary Ta-and Nb-containing mineral.Flotation is an effective and practical approach for preconcentrating columbite-tantalite.However,the inevitable introduction of Ca,Mg,and other ions from process water and mineral dissolution during beneficiation can significantly affect the flotation performance of columbite‒tantalite.This study systematically investigated the effects of Ca^(2+)and Mg^(2+) on columbite‒tantalite flotation in a sodium oleate(NaOL)system.Flotation experiments revealed that,at pH=10,the addition of Ca^(2+) and Mg^(2+)markedly suppressed the flotation of columbite–tantalite,reducing the recovery by 94.86%and 92.55%,respectively.Characterization revealed that NaOL forms a hexagonal ring structure with Mn sites on the columbite‒tantalite(100)crystal surface.However,Ca^(2+) and Mg^(2+)ions interfere with the chemical adsorption of NaOL by reacting with it to form oleate precipitates,which subsequently cover the mineral surface.Therefore,excess NaOL did not facilitate the effective flotation of columbite‒tantalite.Furthermore,NaOL,as compared with the columbite‒tantalite surface,tended to interact with Ca^(2+)and Mg^(2+)to deactivate the collector.This paper elucidates the inhibitory effects of Ca^(2+)and Mg^(2+)on the flotation of columbite‒tantalite.Consequently,the selective removal of metal ions,such as Ca^(2+) and Mg^(2+),from the slurry is essential to improve both the flotation efficiency and recovery of columbite‒tantalite,particularly when processing ores with high water hardness or containing easily leachable metal ions.
基金funded by the National Natural Science Foundation of China(Grant Nos.52368049,52168051,and 42462028)Lanzhou Young Scientific and Technological Talents Innovation Project(Grant Nos.2023-QN-27 and 2023-QN-52)Major Project of the Joint Scientific Research Fund of Gansu Province(Grant No.25JRRL007)。
文摘Deformations in high fill foundations comprising soil–stone mixtures must be accurately predicted to ensure construction quality and long-term operational safety.However,existing computational and analytical methods inadequately capture their complex mechanical behavior.We conducted a series of triaxial tests on unsaturated soil samples collected from a high fill project site in northwestern China under three stress paths.The incremental nonlinear and elastoplastic constitutive models for unsaturated soils were modified,and a calculation method was developed for the vertical and lateral deformations of high fill foundations using the layered summation approach.The results indicate that for soil samples with the same mixing ratio(m)and compaction coefficient(n),the strength of the sample and its tendency to exhibit shear dilation increase with the net confining pressure or matric suction.Additionally,the stress–strain curve of the soil sample gradually changes from the strain-hardening type to the ideal elastoplastic type as the compaction coefficient increases.Moreover,the compaction coefficient is an important factor influencing the magnitude of yield stress and yield suction in soil samples,and the yield points of both are similar in shape to the loadingcollapse(LC)and suction increase(SI)yield lines obtained using the Barcelona model in the net mean stress-generalized shear stress(p-s)plane,respectively.The modified incremental nonlinear instantaneous model simultaneously considers the effects of the compaction coefficient,suction and mixing ratio,and the model parameter can be simplified to the tangential modulus expression in the Duncan-Chang model when the suction is zero.Furthermore,the modified elastoplastic constitutive model,which considers the effects of the net mean stress,suction and partial stress,can be simplified to the elastoplastic constitutive relationship of saturated soil when the suction is zero.The proposed deformation calculation method,based on the layered summation theory,is applicable to both elastic and elastoplastic foundation states,as confirmed through numerical simulations.Our work can be used as a reference for the calculation of foundation deformation in similar mixed material high fill projects.
文摘Investigating the detonation reaction zone structures of high explosives is significant for understanding detonation reaction mechanism.This study employed an integrated approach combining machine learning prediction,theoretical calculation,and experimental characterization to determine the detonation reaction zone width of CL-20-based aluminized explosive.In this study,the detonation reaction zone refers to the reaction zone between the von Neumann(VN)peak and sonic point,which usually means the so-called detonation driving zone(DDZ).For the machine learning prediction,an ensemble model integrating Random Forest and Support Vector Regression was developed to predict the reaction zone width using a dataset of 19 publicly available samples.For the theoretical calculation,the Wood-Kirkwood(W-K)detonation theory model was utilized to implement numerical calculation of the reaction zone structures,incorporating chemical reaction kinetics to describe the detonation reaction progress.In experimental characterization,the Photon Doppler Velocimetry(PDV)was applied with LiF as the optical window to measure the particle velocity profile of detonation products and derive the reaction zone width.The results indicate that the reaction zone width values are 0.25 mm,0.28 mm,and 0.26 mm obtained from machine learning prediction,theoretical calculation,and experimental characterization,respectively.The corresponding velocities at the Chapman-Jouguet(CJ)point are 1,938 m/s,2,047 m/s,and 1,982 m/s,respectively.The maximum relative deviation in reaction zone width among three methods is approximately 7.7%,while that for CJ particle velocity is approximately 3.3%.These results from all three methods agree well within engineering error.This validates the effectiveness of integrating machine learning prediction,theoretical calculation and advanced experimental techniques for studying the detonation reaction zone structures of high explosives.This research provides insights into the detonation reaction mechanism and reaction zone characteristics of CL-20-based aluminized explosive.
基金funded by the European Union within CoCoMag Project(Grant No.101099736)Project PID2023-146047OB-I00(from AEI/10.13039/501100011033)+3 种基金Project PPIT2024-31833,co-financed by EU,Ministerio de Hacienda y Función Publica,FEDER and Junta de Andalucía,and VII Plan Propio de Investigación from University of SevilleE.G.A.acknowledges an FPU scholarship(Ref.FPU23/03426)from the Spanish MICIUC.R.M.acknowledges financial support by the Ramón y Cajal program of the Spanish Ministry of Science and Innovation(Ref.RYC2021-031176-I)J.Y.L.acknowledges an EMERGIA 2021 fellowship from Junta de Andalucía(Ref.EMC21_00418).
文摘Rising global temperatures alongside increasing energy demand highlight the imperative for sustainable and energy-efficient refrigeration technologies.Magnetic refrigeration,based on the magnetocaloric effect(MCE),presents a compelling solid-state alternative to traditional vapor-compression systems.However,many high-performance magnetocaloric materials rely on critical elements such as rare earths,cobalt and germanium.Despite extensive compositional flexibility,high-entropy alloys(HEAs)have predominantly been investigated in equiatomic compositions incorporating significant quantities of highly critical elements to achieve large MCE or mixing rare-earth elements in majority proportions that only yield moderate MCE values,thereby failing to address issues of material criticality.In this study,we present a criticality-aware design strategy for the MnNiSi-HEA system,exemplifying a prototype of the latest third-generation HEAs.Various substitutional approaches were evaluated to achieve the coupling between magnetic and structural transitions.The most effective pathway,identified through the co-substitution of Fe and Cu reduces the structural transition temperature by over 900 K relative to MnNiSi while preserving the ferromagnetic characteristics of the low-temperature phase,successfully inducing a first-order magnetostructural transformation near room temperature.The resulting alloys,Mn_(0.5)Fe_(0.5)Ni_(1−x)Cu_(x)Si,exhibit coupled transitions spanning more than 100 K and demonstrate the highest MCE reported to date among HEAs free of cobalt,germanium and rare-earth elements,outperforming previous records by 360%.Complementary density functional theory calculations confirm the stability of the orthorhombic and hexagonal phases.Predictions of lattice entropy change closely match calorimetric measurements.This study establishes a new benchmark for low-criticality magnetocaloric HEAs,underscoring that optimal functional performance and sustainable material development can be achieved concomitantly.The proposed design methodology offers a valuable framework for advancing resource-resilient solid-state cooling materials and underscores the potential of HEAs as a platform for sustainable functional materials.
基金supported by the National Natural Science Foundation of China(22177011(R.Z.Qiao),21977012(R.Z.Qiao),and 21572018(C.Li))the National High-Level Hospital Clinical Research Funding(2023-NHLHCRF-YXHZ-ZRMS-02)the Joint Project of BRCBC(Biomedical Translational Engineering Research Center of BUCT-CJFH)(XK2020-06).
文摘4-Bromo-3-methylphenol(BMP)is an important chemical intermediate with wide applications in the fields of medicine and pesticides.The synthesis of BMP from m-cresol via bromination is easy to carry out on an industrial scale.However,due to the formation of regioisomeric impurities during bromination and the low melting point of BMP,the separation process is prone to the formation of oily substances,resulting in low yield and purity.In this work,a new cocrystallization engineering approach was proposed to separate and purify BMP.Through design of experiments,the cocrystallization process of BMP and triethylenediamine(DABCO)was optimized using a minimum-run resolution IV screening design combined with response surface methodology.In addition,the obtained 2BMP-DABCO powder was characterized by thermal analysis,powder X-ray diffraction,infrared spectroscopy,and scanning electron microscopy.Single crystals of 2BMP-DABCO were grown from acetone by slow evaporation,and detailed structural information was obtained through single-crystal X-ray diffraction.The self-assembly mechanism was further clarified by density functional theory calculations.This study provides a simple,robust,and scalable method for the production of BMP and offers a reference for the separation and purification of phenolic substances.
基金supported by the National Key R&D Program of China under Grant Nos.2024YFA1610900 and 2023YFA1606401the National Natural Science Foundation of China under Grant Nos.12335007 and 12035001。
文摘The study of nuclear isomers can deepen our understanding of nuclear structure and astrophysics.In this work,we have performed the ab initio calculations of isomers in the N=49 isotones.With a chiral two-plus three-nucleon force,the valence-space effective Hamiltonian was derived using the ab initio many-body perturbation theory named Q-box folded diagrams.The effective operators of electromagnetic operators andβ-decay were obtained using ■-box folded diagrams.With the effective Hamiltonian and operators,we studied the properties of the isomers,gaining a microscopic understanding of the single-particle behaviour of the isomers which we are interested in,showing the reliability of the ab initio calculations.
基金supported by the National Natural Science Foundation of China(52471240)the Natural Science Foundation of Zhejiang Province(LZ23B030003)+2 种基金the Fundamental Research Funds for the Central Universities(226-2024-00075)support from the Engineering and Physical Sciences Research Council(EPSRC,UK)RiR grant-RIR18221018-1EU COST CA23155。
文摘The electric double layer(EDL)at the electrochemical interface is crucial for ion transport,charge transfer,and surface reactions in aqueous rechargeable zinc batteries(ARZBs).However,Zn anodes routinely encounter persistent dendrite growth and parasitic reactions,driven by the inhomogeneous charge distribution and water-dominated environment within the EDL.Compounding this,classical EDL theory,rooted in meanfield approximations,further fails to resolve molecular-scale interfacial dynamics under battery-operating conditions,limiting mechanistic insights.Herein,we established a multiscale theoretical calculation framework from single molecular characteristics to interfacial ion distribution,revealing the EDL’s structure and interactions between different ions and molecules,which helps us understand the parasitic processes in depth.Simulations demonstrate that water dipole and sulfate ion adsorption at the inner Helmholtz plane drives severe hydrogen evolution and by-product formation.Guided by these insights,we engineered a“water-poor and anion-expelled”EDL using 4,1’,6’-trichlorogalactosucrose(TGS)as an electrolyte additive.As a result,Zn||Zn symmetric cells with TGS exhibited stable cycling for over 4700 h under a current density of 1 mA cm^(−2),while NaV_(3)O_(8)·1.5H_(2)O-based full cells kept 90.4%of the initial specific capacity after 800 cycles at 5 A g^(−1).This work highlights the power of multiscale theoretical frameworks to unravel EDL complexities and guide high-performance ARZB design through integrated theory-experiment approaches.
基金Project supported by the National Key Laboratory Opening Funding of Advanced Composites in Special Environments in Harbin Institute of Technology,China
文摘The structural, electronic and elastic properties of common intermetallic compounds in FeTiCoNiVCrMnCuAI system high entropy alloy were investigated by the first principles calculation. The calculation results of formation enthalpy and cohesive energy show that FeTi, Fe2Ti, AlCrFe2, Co2Ti, AlMn2V and Mn2Ti phases may form in the formation process of the alloy. Further studies show that FeTi, FezTi, AlCrFe2, Co2Ti and AlMn2V phases with higher shear modulus and elastic modulus would be excellent strengthening phases in high entropy alloy and would improve the hardness of the alloy. In addition, the partial density of states was investigated for revealing the bonding mode, and the analyses on the strength of p-d hybridization also reveal the underlying mechanism for the elastic properties of these compounds.
文摘In this paper, a synthetic mathematical model of load flow for flexible AC transmission systems (FACTS) with unified power flow controller (UPFC) is presented based on the analysis of basic principle and operation state of UPFC. The model can use the fast P Q decoupled load flow method. Examples of test systems show that the proposed model and method have good convergence. An effective tool is provided by the load flow computer program to analyze the load flow and initial valve calculation of the dynamic state of FACTS.
基金Project(50490270) supported by the National Natural Science Foundation of China
文摘Taking cemented coal gangue pipeline transportation system in Suncun Coal Mine, Xinwen Mining Group, Shandong Province, China, as an example, the hydraulic calculation approaches and process about gravity pipeline transportation of backfill slurry were investigated. The results show that the backfill capability of the backfill system should be higher than 74.4 m3/h according to the mining production and backfill times in the mine; the minimum velocity (critical velocity) and practical working velocity of the backfill slurry are 1.44 and 3.82 m/s, respectively. Various formulae give the maximum ratio of total length to vertical height of pipeline (L/H ratio) of the backfill system of 5.4, and then the reliability and capability of the system can be evaluated.
