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An active learning workflow for predicting hydrogen atom adsorption energies on binary oxides based on local electronic transfer features

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Green Energy & Environment 2024年第10期9卷 1489-1496页

作者： Wenhao Jing Zihao Jiao mengmeng Song ya.Liu Liejin Guo International Research Center for Renewable Energy State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University Department of Energy and Power Engineering Shandong University of Technology

machine learning combined with density functional theory（DFT） enables rapid exploration of catalyst descriptors space such as adsorption energy, facilitating rapid and effective catalyst screening. However, there is still a lack of models for predicting adsorption energies on oxides,due to the complexity of elemental species and the ambiguous coordination environment. This work proposes an active learning workflow（Le NN） founded on local electronic transfer features（e） and the principle of coordinate rotation invariance. By accurately characterizing the electron transfer to adsorption site atoms and their surrounding geometric structures, Le NN mitigates abrupt feature changes due to different element types and clarifies coordination environments. As a result, it enables the prediction of *H adsorption energy on binary oxide surfaces with a mean absolute error（mAE） below 0.18 e V. moreover, we incorporate local coverage（θl） and leverage neutral network ensemble to establish an active learning workflow, attaining a prediction mAE below 0.2 e V for 5419 multi-*H adsorption structures. These findings validate the universality and capability of the proposed features in predicting *H adsorption energy on binary oxide surfaces.

关键词： machine learning Adsorption energy Binary oxide Electron transfer Active learning

Improving fault localization with pre-training

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Frontiers of Computer Science 2024年第1期18卷 247-249页

作者： Zhuo ZHANG ya.LI Jianxin XUE Xiaoguang mAO School of Information Technology and Engineering Guangzhou College of CommerceGuangzhou 511363China Ningbo Artificial Intelligence Institute Shanghai Jiao Tong UniversityNingbo 315000China Institute for Artificial Intelligence Shanghai Polytechnic UniversityShanghai 210209China College of Computer National University of Defense TechnologyChangsha 410073China

1 Introduction For developers,fault localization is the most tedious and time-consuming *** order to reduce the burden of developers,researchers have developed various techniques to help reduce the cost of locating faults based on possibility of containing a fault in program statements[1].Among them,coverage-based fault localization is one of the most studied automated fault localization ***-based fault localization methods utilize a type of preliminary information to localize the faults in programs,which is a matrix of statements’coverage *** value of each element is 1 or 0,in which 1 means a statement is executed and 0 denotes a statement is not executed[1].

关键词： fault statement utilize

mathematical Analysis on a General Delayed HBV model with Capsids and Two Infection Routes

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Acta mathematicae Applicatae Sinica 2024年第2期40卷 508-525页

作者： Li-li LIU Hong-gang WANG ya.zhi LI Shanxi Key Laboratory of mathematical Techniques and Big Data Analysis on Disease Control and Prevention Complex Systems Research CenterShanxi UniversityTaiyuan 030006China School of mathematics and Statistics Qiannan Normal University for NationalitiesDuyun 558000China

Considering that HBV belongs to the DNA virus family and is hepatotropic,we model the HBV DNA-containing capsids as a *** this paper,a delayed HBV infection model is established,where the general incidence function and two infection routes including cell-virus infection and cell-cell infection are *** to some preliminaries,including well-posedness,basic reproduction number and existence of two equilibria,we obtain the threshold dynamics for the *** illustrate numerical simulations to verify the above theoretical results,and furthermore explore the impacts of intracellular delay and cell-cell infection on the global dynamics of the model.

关键词： delayed HBV model capsids general incidence function two infection routes global stability

Localization for mixed near-field and far-field sources under impulsive noise

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Journal of Systems Engineering and Electronics 2024年第2期35卷 302-315页

作者： GAO Hongyuan ZHANG Yuze DU ya.nan CHENG Jianhua CHEN menghan College of Information and Communication Engineering Harbin Engineering UniversityHarbin 150001China College of Intelligent Systems Science and Engineering Harbin Engineering UniversityHarbin 150001China

In order to solve the problem that the performance of traditional localization methods for mixed near-field sources(NFSs)and far-field sources(FFSs)degrades under impulsive noise,a robust and novel localization method is *** eliminating the impacts of impulsive noise by the weighted out-lier filter,the direction of arrivals(DOAs)of FFSs can be estimated by multiple signal classification(mUSIC)spectral peaks *** on the DOAs information of FFSs,the separation of mixed sources can be ***,the estimation of localizing parameters of NFSs can avoid two-dimension spectral peaks search by decomposing steering *** Cramer-Rao bounds(CRB)for the unbiased estimations of DOA and range under impulsive noise have been *** experiments verify that the proposed method has advantages in probability of successful estimation(PSE)and root mean square error(RmSE)compared with existing localization *** can be concluded that the proposed method is effective and reliable in the environment with low generalized signal to noise ratio(GSNR),few snapshots,and strong impulse.

关键词： source localization far-field source(NFS) near-field source(FFS) impulsive noise Cramer-Rao bound(CRB)

Influence of secondary lining thickness on mechanical behaviours of double-layer lining in large-diameter shield tunnels

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Underground Space 2024年第5期18卷 130-150页

作者： Shimin Wang Xuhu He Xiaoyu Peng ya.Wang Zhengxin Li Zihan Song Key Laboratory of Transportation Tunnel Engineering Ministry of EducationSouthwest Jiaotong UniversityChengdu 610031China School of Civil Engineering Southwest Jiaotong UniversityChengdu 610031China

In large-diameter shield tunnels,applying the double-layer lining structure can improve the load-bearing properties and maintain the stability of segmental *** secondary lining thickness is a key parameter in the design of a double lining structure,which is worth being *** on an actual large-diameter shield tunnel,loading model tests are carried out to investigate the effect of the secondary lining thickness on the mechanical behaviours of the double lining *** test results show that within the range of secondary lining thicknesses discussed,the load-bearing limit of the double-layer lining increases with growing secondary lining *** a passive support,the secondary lining acts as an auxiliary load-bearing structure by contacting the *** changes in secondary lining thickness have a significant effect on the contact state between the segment and secondary lining,with both the contact pressure level and the contact area between the two *** double-layer lining structures in large-diameter shield tunnels,it is proposed that the stiffness of the secondary lining needs to be matched to the stiffness of the segment,as this allows them to have a coordinated deformation and a good joint load-bearing effect.

关键词： Large-diameter shield tunnels Double-layer lining structure Secondary lining thickness Stiffness matching Similar model test

pH Induced Self-assembly of AIE Fluorescent Probe for Tumor Imaging

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Chinese Journal of Polymer Science 2024年第1期42卷 7-13,I0005页

作者： Jing-Yuan Xiang Wen-Long Zhang He-Ting Li ya.Ning He Department of Chemical Engineering Key Laboratory of Advanced Materials(MOE)Tsinghua UniversityBejing 100084China

This work reported an AIE fluorescent probe for tumor imaging based on the p H induced self-assembly strategy. The fluorescent probe was composed of an acid-responsive soluble copolymer PEG-b-PAmA-DmmA with a maleic acid amide group and an anionic soluble aggregation-induced emission fluorogen(AIEgen) TPE-2SO_(3)^(-). The polymer could be transformed into a protonated amine-containing polymer after the hydrolysis of maleic acid amide in acidic tumor microenvironment, which would be further self-assembled with TPE-2SO_(3)^(-)to form aggregated nanoparticles. The transition of TPE-2SO_(3)^(-)from dispersed state to aggregated state led to an obvious increase in fluorescence intensity due to its AIE characteristics.

关键词： p H-responsive Self-assembly Fluorescent probe AIE Tumor imaging

Pollution source identification methods and remediation technologies of groundwater: A review

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China Geology 2024年第1期7卷 125-137页

作者： ya.ci Liu Yu-hong Fei ya.song Li Xi-lin Bao Peng-wei Zhang Fujian Provincial Key Laboratory of Water Cycling and Eco-Geological Processes Institute of Hydrogeology and Environmental GeologyChinese Academy of Geological SciencesXiamen 361000China Key Laboratory of Water and Soil Resources Conservation and Restoration in the middle and Lower Reaches of Yellow River Basin MNRZhengzhou 450016China

Groundwater is an important source of drinking *** pollution severely endangers drinking water safety and sustainable social *** the case of groundwater pollution,the top priority is to identify pollution sources,and accurate information on pollution sources is the premise of efficient ***,an appropriate pollution remediation scheme should be developed according to information on pollution sources,site conditions,and economic *** methods for identifying pollution sources mainly include geophysical exploration,geochemistry,isotopic tracing,and numerical *** these identification methods,only the numerical modeling can recognize various information on pollution sources,while other methods can only identify a certain aspect of pollution *** remediation technologies of groundwater can be divided into in-situ and ex-situ remediation technologies according to the remediation *** in-situ remediation technologies enjoy low costs and a wide remediation range,but their remediation performance is prone to be affected by environmental conditions and cause secondary *** ex-situ remediation technologies boast high remediation efficiency,high processing capacity,and high treatment concentration but suffer high *** methods for pollution source identification and remediation technologies are applicable to different *** achieve the expected identification and remediation results,it is feasible to combine several methods and technologies according to the actual hydrogeological conditions of contaminated sites and the nature of ***,detailed knowledge about the hydrogeological conditions and stratigraphic structure of the contaminated site is the basis of all work regardless of the adopted identification methods or remediation technologies.

关键词： Groundwater pollution Identification of pollution sources Geophysical exploration identification Geochemistry identification Isotopic tracing Numerical modeling Remediation technology Hydrogeological conditions Hydrogeological survey engineering

Highly Improved Creep Resistance in Polypropylene Through Thermally Reduced Graphene Oxide and Its Creep Lifetime Prediction

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Chinese Journal of Polymer Science 2024年第2期42卷 256-266,I0010页

作者： Can-Can Zhang Jun-Long ya.g ya.Jiang Huang Guang-Xian Li College of Polymer Science and Engineering State Key Laboratory of Polymer Materials Engineering of ChinaSichuan UniversityChengdu610065China

Polypropylene(PP) exhibits suboptimal creep resistance due to the presence of methyl groups on its main chain, leading to irregular chain segment distribution, diminished inter-chain interaction, and crystallinity. This structural feature causes chain slippage in PP under stress,significantly constraining its service lifetime. In this study, thermally reduced graphene oxide(TrGO) nanosheets were incorporated into the PP matrix, yielding a nanocomposite with exceptional creep resistance performance. Results demonstrated that at a stress of 25 mPa, a 2.0 wt% TrGO content could enhance the creep failure lifetime of PP by 21.5 times compared to neat PP. Rheology, transmission electron microscopy(TEm),and scanning electron microscopy(SEm) characterization techniques were employed to analyze the mechanism of TrGO's influence on PP's creep behavior. It was observed that when TrGO content exceeded 1.0 wt%, an effective particle network structure formed within the PP matrix. This homogeneously dispersed TrGO-formed particle network structure restricted the migration and rearrangement of PP molecular chains, enabling prolonged stress resistance without structural failure. By combining the time-strain superposition method with the critical failure strain as a criterion, generalized creep compliance curves for PP and its composites were established, facilitating the prediction of material creep failure lifetimes, with a strong agreement between experimental and predicted lifetime values. This research proposes a novel strategy aimed at developing polypropylene materials and products with enhanced long-term stability and durability, thus extending service life, reducing failure risk, and broadening their potential across various application domains.

关键词： Thermally reduced graphene oxide Polypropylene Creep failure and lifetime prediction

Chain Dynamics Heterogeneity in Plasticized Poly(vinyl butyral)(PVB) as Elucidated by Solid-State NmR

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Chinese Journal of Polymer Science 2024年第1期42卷 113-124,I0010页

作者： Jing Lv Xu Chen Zi-Shuo Wu ya.Hui Li Wei Chen National Synchrotron Radiation Laboratory Anhui Provincial Engineering Laboratory of Advanced Functional Polymer FilmCAS Key Laboratory of Soft Matter ChemistryUniversity of Scienceand Technology of ChinaHefei 230026China

The chain dynamics heterogeneity of the poly(vinyl butyral)(PVB) plasticized by triethylene glycol bis(2-ethylhexa noate)(TEG-EH) was investigated by various solid-state NmR *** plasticized PVB shows two domains in distinct molecular dynamics differences,namely,rigid and soft domains,where the latter is the plasticizer-rich *** time domain low field NmR was first used to investigate the dynamics heterogeneity of the plasticized PVB,and the results show the decreasing activated energy of components in the soft domain of plasticized PVB(E_a=20.2 kJ/mol) as compared with that of the pristine one(E_a=24.3 kJ/mol).Detailed dynamics heterogeneity was obtained by high-field NmR with site-specific *** quadrupole-echo ~2H-NmR was adopted to elucidate the dynamics heterogeneity of the vinyl alcohol(VA) units,where only the hydroxyl group of VA is *** ~1H-^(13)C WISE NmR spectra show that there is not much difference in the mobility of the VB unit in PVB with and without plasticizer,whereas the glass transition temperature differed by approximately 53℃.This is further supported by Torchia's T_1 relaxation *** origin of such an unusual phenomenon is attributed to the critical role of the remaining VA(~22%) in the soft domain,where the VA units locally aggregate through hydrogen ***,the existence of a mobility gradient in the VB unit has been ***,the mobility difference for VB with different stereo-geometry(meso or racemic conformation) is observed for the first *** indicates the importance of modulating the ratio of meso over racemic VB for controlling the macroscopic perfo rmance of PVB.

关键词： Poly(vinyl butyral) Dynamics heterogeneity Plasticizer Solid state NmR