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Few-shot learning for screening 2D Ga2CoS4-x supported single-atom catalysts for hydrogen production

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Journal of Energy Chemistry 2025年第1期100卷 665-673页

作者： Nabil Khossossi Poulumi Dey Department of mechanical engineering (ME) Delft University of Technology

Hydrogen generation and related energy applications heavily rely on the hydrogen evolution reaction（HER）,which faces challenges of slow kinetics and high *** electrocatalysts,particularly single-atom catalysts （SACs） on two-dimensional （2D） materials,are *** study presents a few-shot machine learning （ML） assisted high-throughput screening of 2D septuple-atomic-layer Ga2CoS4-xsupported SACs to predict HER catalytic ***,density functional theory （DFT）calculations showed that 2D Ga2CoS4is inactive for ***,defective Ga2CoS4-x（x=0–0.25）monolayers exhibit excellent HER activity due to surface sulfur vacancies （SVs）,with predicted overpotentials （0–60 mV） comparable to or lower than commercial Pt/C,which typically exhibits an overpotential of around 50 m V in the acidic electrolyte,when the concentration of surface SV is lower than 8.3%.SVs generate spin-polarized states near the Fermi level,making them effective HER *** demonstrate ML-accelerated HER overpotential predictions for all transition metal SACs on 2D *** DFT data from 18 SACs,an ML model with high prediction accuracy and reduced computation time was *** intrinsic descriptor linking SAC atomic properties to HER overpotential was *** study thus provides a framework for screening SACs on 2D materials,enhancing catalyst design.

关键词： Hydrogen production Electrocatalyst 2D material Density functional theory Machine learning Surface sulfur vacancy

Multi-model ensemble learning for battery state-of-health estimation:Recent advances and perspectives

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Journal of Energy Chemistry 2025年第1期100卷 739-759页

作者： Chuanping Lin Jun Xu Delong Jiang Jiayang Hou Ying Liang Zhongyue Zou Xuesong Mei State Key Laboratory for Manufacturing Systems engineering Xi'an Jiaotong University Shaanxi Key Laboratory of Intelligent Robots School of Mechanical Engineering Xi'an Jiaotong University Department of Electrical engineering and Automation Luoyang Institute of Science and Technology School of mechanical engineering Hangzhou Dianzi University

The burgeoning market for lithium-ion batteries has stimulated a growing need for more reliable battery performance monitoring. Accurate state-of-health(SOH) estimation is critical for ensuring battery operational performance. Despite numerous data-driven methods reported in existing research for battery SOH estimation, these methods often exhibit inconsistent performance across different application scenarios. To address this issue and overcome the performance limitations of individual data-driven models,integrating multiple models for SOH estimation has received considerable attention. Ensemble learning(EL) typically leverages the strengths of multiple base models to achieve more robust and accurate outputs. However, the lack of a clear review of current research hinders the further development of ensemble methods in SOH estimation. Therefore, this paper comprehensively reviews multi-model ensemble learning methods for battery SOH estimation. First, existing ensemble methods are systematically categorized into 6 classes based on their combination strategies. Different realizations and underlying connections are meticulously analyzed for each category of EL methods, highlighting distinctions, innovations, and typical applications. Subsequently, these ensemble methods are comprehensively compared in terms of base models, combination strategies, and publication trends. Evaluations across 6 dimensions underscore the outstanding performance of stacking-based ensemble methods. Following this, these ensemble methods are further inspected from the perspectives of weighted ensemble and diversity, aiming to inspire potential approaches for enhancing ensemble performance. Moreover, addressing challenges such as base model selection, measuring model robustness and uncertainty, and interpretability of ensemble models in practical applications is emphasized. Finally, future research prospects are outlined, specifically noting that deep learning ensemble is poised to advance ens

关键词： Contrastive Learning

Bearing Fault Diagnosis Based on the Markov Transition Field and SE-IShufflenetV2 Model

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Structural Durability & Health Monitoring 2025年第1期19卷 125-144页

作者： Chaozhi Cai Tiexin Xu Jianhua Ren Yingfang Xue School of mechanical and Equipment engineering Hebei University of EngineeringHandan056038China

A bearing fault diagnosis method based on the Markov transitionﬁeld(MTF)and SEnet(SE)-IShufﬂenetV2 model is proposed in this paper due to the problems of complex working conditions,low fault diagnosis accuracy,and poor generalization of rolling ***,MTF is used to encode one-dimensional time series vibration sig-nals and convert them into time-dependent and unique two-dimensional feature ***,the generated two-dimensional dataset is fed into the SE-IShufﬂenetV2 model for training to achieve fault feature extraction and classiﬁ*** paper selects the bearing fault datasets from Case Western Reserve University and Paderborn University to experimentally verify the effectiveness and superiority of the proposed *** generalization performance of the proposed method is tested under the variable load condition and different signal-to-noise ratios(SNRs).The experimental results show that the average accuracy of the proposed method under different working conditions is 99.2%without adding *** accuracy under different working conditions from 0 to 1 HP is 100%.When the SNR is 0 dB,the average accuracy of the proposed method can still reach 98.7%under varying working ***,the bearing fault diagnosis method proposed in this paper is characterized by high accuracy,strong anti-noise ability,and ***,the proposed method can also overcome the inﬂuence of variable working conditions on diagnosis accuracy,providing method support for the accurate diagnosis of bearing faults under strong noise and variable working conditions.

关键词： Bearings Markov transitionﬁeld SE-IShufﬂenetV2

RF Optimizer Model for Predicting Compressive Strength of Recycled Concrete

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Journal of Wuhan University of Technology(Materials Science) 2025年第1期40卷 215-223页

作者： LIU Lin WANG Liuyan WANG Hui SUN Huayue School of civil engineering and Architecture Shenyang UniversityShenyang 110000China

Traditional machine learning(ML)encounters the challenge of parameter adjustment when predicting the compressive strength of reclaimed *** address this issue,we introduce two optimized hybrid models:the Bayesian optimization model(B-RF)and the optimal model(Stacking model).These models are applied to a data set comprising 438 observations with five input variables,with the aim of predicting the compressive strength of reclaimed ***,we evaluate the performance of the optimized models in comparison to traditional machine learning models,such as support vector regression(SVR),decision tree(DT),and random forest(RF).The results reveal that the Stacking model exhibits superior predictive performance,with evaluation indices including R2=0.825,MAE=2.818 and MSE=14.265,surpassing the traditional ***,we also performed a characteristic importance analysis on the input variables,and we concluded that cement had the greatest influence on the compressive strength of reclaimed concrete,followed by ***,the Stacking model can be recommended as a compressive strength prediction tool to partially replace laboratory compressive strength testing,resulting in time and cost savings.

关键词： machine learning recycled concrete compressive strength

Estimation of Chloride Diffusivity in Hydrated Tricalcium Silicate Using a Hydration-Diffusion Integrated Method

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Journal of Wuhan University of Technology(Materials Science) 2025年第1期40卷 49-64页

作者： WANG Xin SHEN Dejian TAO Sijie LIU Ruixin WU Shengxing College of civil and Transportation engineering Hohai UniversityNanjing 210098China

This study aims to develop a chloride diffusion simulation method that considers the hydration microstructure and pore solution properties during the hydration of tricalcium silicate(C3S).The method combines the hydration simulation,thermodynamic calculation,and finite element analysis to examine the effects of pore solution,including effect of electrochemical potential,effect of chemical activity,and effect of mechanical interactions between ions,on the chloride effective diffusion coefficient of hydrated C3S *** results indicate that the effect of electrochemical potential on chloride diffusion becomes stronger with increasing hydration age due to the increase in the content of hydrated calcium silicate;as the hydration age increases,the effect of chemical activity on chloride diffusion weakens when the number of diffusible elements decreases;the effect of mechanical interactions between ions on chloride diffusion decreases with the increase of hydration age.

关键词： tricalcium silicate simulation method chloride diffusion coefficient pore solution

Mechanism Study on the Effect of Retarder on Polyurethane Setting Time Based on Molecular Simulation

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Journal of Wuhan University of Technology(Materials Science) 2025年第1期40卷 224-231页

作者： WU Yuxuan XU Wenyuan YU Tianlai JI Yongcheng School of civil engineering Northeast Forestry UniversityHarbin 150040China

This study identified castor oil and phosphate ester as effective retarders through setting time,tensile,and flexural tests,and determined their optimal *** mechanism by which phosphate ester affects the setting time of polyurethane was further investigated using molecular dynamics *** transform infrared spectroscopy was also employed to systematically study the physical and chemical interactions between phosphate esters and polyurethane *** results demonstrate that a 1%concentration of phosphate ester provides the most effective retarding effect with minimal impact on the strength of *** phosphate ester is added to the B component of the two-component polyurethane system,its interaction energy with component A decreases,as do the diffusion coefficient and aggregation degree of component B on the surface of component *** reduction in interaction slows the setting ***,the addition of phosphate ester to polyurethane leads to the disappearance or weakening of functional groups,indicating competitive interactions within the phosphate ester components that inhibit the reaction rate.

关键词： polyurethane retarder setting time molecular dynamics diffusion coefficient

Ammonia pyrolysis oxidation excited by nanosecond pulsed discharge:Global/fluid models hybrid solution

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Journal of Energy Chemistry 2025年第1期100卷 385-396页

作者： Mingming Zhang Hanyu Wu Qi Chen Jiaxin Yang Bonan Liu School of mechanical Electronic and Control Engineering Beijing Jiaotong University China University of Petroleum

The kinetic characteristics of plasma-assisted oxidative pyrolysis of ammonia are studied by using the global/fluid models hybrid solution ***,the stable products of plasma-assisted oxidative pyrolysis of ammonia are *** results show that the consumption of NH3/O2and the production of N2/H2change linearly with the increase of voltage,which indicates the decoupling of nonequilibrium molecular excitation and oxidative pyrolysis of ammonia at low ***,the detailed reaction kinetics mechanism of ammonia oxidative pyrolysis stimulated by a nanosecond pulse voltage at low pressure and room temperature is *** on the reaction path analysis,the simplified mechanism is *** detailed and simplified mechanism simulation results are compared with experimental data to verify the accuracy of the simplified ***,based on the simplified mechanism,the fluid model of ammonia oxidative pyrolysis stimulated by the nanosecond pulse plasma is established to study the pre-sheath/sheath behavior and the resultant consumption and formation of key *** results show that the generation,development,and propagation of the pre-sheath have a great influence on the formation and consumption of *** consumption of NH3by the cathode pre-sheath is greater than that by the anode pre-sheath,but the opposite is true for OH and O（1S）.However,within the sheath,almost all reactions do not ***,by changing the parameters of nanosecond pulse power supply voltage,it is found that the electron number density,electron current density,and applied peak voltages are not the direct reasons for the structural changes of the sheath and ***,the discharge interval has little effect on the sheath structure and gas mixture *** research results of this paper not only help to understand the kinetic promotion of non-equilibrium excitation in the process of oxidative pyrolysis but also help to explore th

关键词： Nanosecond pulsed discharge Ammonia Oxidative pyrolysis Fluid model Global model

Effect of a Carbon Fibre-steel Fibre-graphite Conductive Filler on the Electrothermal Properties of Cementitious Materials

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Journal of Wuhan University of Technology(Materials Science) 2025年第1期40卷 141-151页

作者： FAN Yanan WEI Hong ZHENG Hongyong DU Hongxiu Department of Architecture and Environmental engineering Taiyuan UniversityTaiyuan 030032China College of civil engineering Taiyuan University of TechnologyTaiyuan 030032China

Carbon fibre,steel fibre and graphite were used as conductive fillers to prepare cementitious materials with excellent electrothermal *** electrically conductive cementitious materials with different volume dosages were analysed through compressive and flexural strength,electrochemical impedance spectroscopy and temperature rise *** equivalent circuit model was established to study the electrically conductive heat generation mechanism in the electrically conductive cementitious *** results indicate that the mechanical properties of cementitious composite materials with a ternary conductive phase are better than those of pristine cementitious materials because the fibrous filler improves their mechanical ***,the incorporation of graphite in the material reduces its *** fibrous and point-like conductive phase materials into the cementitious material enhances the overall conductive pathway and considerably reduces the electrical resistance of the cementitious material,enhancing its conductive *** volume ratios of carbon fibre,steel fibre and graphite that achieve an optimal complex doping in the cementitious material were 0.35%,0.6%and 6%,*** was determined using the mutation point of each circuit element parameter as the percolation *** addition,at a certain safety voltage,there is a uniform change between the internal and surface temperatures of the conductive cementitious material,and the heating effect in this materialis is considerably better than that in the pristine cementitious material.

关键词： cementitious composites conductive fillers electrothermal properties electrochemical impedance spectroscopy

Dynamic stress concentration in an infinitely long cylindrical cavity due to a point spherical source embedded within a fluid-saturated poroelastic formation of infinite extent

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Applied Mathematics and Mechanics(English Edition) 2025年第1期46卷 139-156页

作者： H.HOSSEINI O.BALILASHAKI Department of mechanical engineering Faculty of EngineeringGolestan University

The effects of a harmonically exciting monopole source on an infinitely long cylindrical cavity embedded entirely within a fluid-saturated poroelastic formation of infinite extent are examined theoretically. It is assumed that the source is located outside the cavity at a specified distance from the borehole axis. The magnitudes of the hoop and radial stresses beside the pore pressures exerted on the interface and inside the porous medium surrounding the borehole are calculated and discussed. Biot's poroelastic modeling along with three types of boundary conditions for the cylindrical interface including the ideal fluid, empty borehole, and rigid inclusion with a hard boundary is employed for the analysis. Utilizing a proper translational addition theorem for expressing the incident spherical wave in terms of cylindrical wave expansions, the proposed boundary conditions at the interface are satisfied. Stresses are formulated by means of wave potential functions in a three-dimensional(3D) manner. The effects of the frequency and the radial distance between the source and borehole on the induced stresses are examined for the first cylindrical modes over frequency spectra. Two permeability conditions for the interface and three types of soils for the porous formation are considered throughout the analysis. To give an overall outline of the study, a numerical example is presented. The results clearly indicate that the distance is a key parameter and has considerable effects on the induced stress values. In addition, the interface permeability condition and soil characteristics play an important role in determining the dynamic response of the borehole. Finally,the obtained results are compared with the relevant analyses existing in the literature for some limit cases, and good agreement is achieved.

关键词： point source cylindrical cavity porous medium wave-field transformation stress concentration O353.4