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Advances of machine learning in materials science: Ideas and techniques

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Frontiers of physics 2024年第1期19卷 155-194页

作者： Sue Sin Chong Yi Sheng Ng hui-Qiong Wang jin-cheng Zheng Department of New Energy Science and Engineering Xiamen University MalaysiaSepang 43900Malaysia Engineering Research Center of Micro-nano Optoelectronic Materials and Devices Ministry of EducationFujian Key Laboratory of Semiconductor Materials and ApplicationsCI Center for OSEDand Department of PhysicsXiamen UniversityXiamen 361005China

In this big data era, the use of large dataset in conjunction with machine learning (ML) has been increasingly popular in both industry and academia. In recent times, the field of materials science is also undergoing a big data revolution, with large database and repositories appearing everywhere. Traditionally, materials science is a trial-and-error field, in both the computational and experimental departments. With the advent of machine learning-based techniques, there has been a paradigm shift: materials can now be screened quickly using ML models and even generated based on materials with similar properties;ML has also quietly infiltrated many sub-disciplinary under materials science. However, ML remains relatively new to the field and is expanding its wing quickly. There are a plethora of readily-available big data architectures and abundance of ML models and software;The call to integrate all these elements in a comprehensive research procedure is becoming an important direction of material science research. In this review, we attempt to provide an introduction and reference of ML to materials scientists, covering as much as possible the commonly used methods and applications, and discussing the future possibilities.

关键词： machine learning materials science

Quantum phase transition of the Jaynes-Cummings model

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Science China(Physics,Mechanics & Astronomy) 2024年第1期67卷 1-9页

作者： cheng Liu jin-Feng Huang Key Laboratory of Low-Dimensional Quantum Structures and Quantum Control of Ministry of Education Key Laboratory for Matter Microstructure and Function of Hunan ProvinceDepartment of Physics and Synergetic Innovation Center for Quantum Effects and ApplicationsInstitute of Interdisciplinary StudiesHunan Normal UniversityChangsha 410081China

Herein,we propose an experimentally feasible scheme to show the quantum phase transition of the Jaynes-Cummings(JC)model by modulating the transition frequency of a two-level system in a quantum Rabi model with strong *** tuning the modulation frequency and amplitude,the ratio of the effective coupling strength of the rotating terms to the effective cavity(atomic transition)frequency can enter the deep-strong coupling regime,while the counter-rotating terms can be ***,a deep-strong JC model is *** ratio of the coupling strength to resonance frequencies in the deep-strong JC model is two orders of magnitude larger than the corresponding ratio in the original quantum Rabi *** scheme can be employed in atom-cavity resonance and off-resonance cases,and it is valid over a broad *** nonzero average cavity photons of the ground state indicate the emergence of a quantum phase ***,we demonstrate the dependence of the phase diagram on the atom-cavity detuning and modulation *** the parameters used in our scheme are within the reach of current experimental *** scheme provides a new mechanism for investigating the critical phenomena of finite-sized systems without requiring classical field limits,thereby opening a door for studying fundamental quantum phenomena occurring in the ultrastrong and even deep-strong coupling regimes.

关键词： Jaynes-Cummings model quantum phase transition frequency modulation

Effectiveness of Histopathological Examination of Ultrasound-guided Puncture Biopsy Samples for Diagnosis of Extrapulmonary Tuberculosis

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Biomedical and Environmental Sciences 2024年第2期37卷 170-177页

作者： GU Wen Fei SHI Xia MA Xin YU Jun Lei XU jin Chuan QIAN cheng cheng HU Zhi Dong ZHANG hui Shanghai Public Health Clinical Center Fudan UniversityShanghai 201508China School of Laboratory Medicine and Life Science Wenzhou Medical UniversityWenzhou 325000ZhejiangChina Department of Laboratory Medicine Zhejiang Putuo HospitalZhoushan 316100ZhejiangChina Zhongshan Hospital Fudan UniversityShanghai 200032China

Objective To evaluate the diagnostic value of histopathological examination of ultrasound-guided puncture biopsy samples in extrapulmonary tuberculosis(EPTB).Methods This study was conducted at the Shanghai Public Health Clinical Center.A total of 115patients underwent ultrasound-guided puncture biopsy,followed by MGIT 960 culture(culture),smear,Gene Xpert MTB/RIF(Xpert),and histopathological *** assays were performed to evaluate their effectiveness in diagnosing EPTB in comparison to two different diagnostic criteria:liquid culture and composite reference standard(CRS).Results When CRS was used as the reference standard,the sensitivity and specificity of culture,smear,Xpert,and histopathological examination were(44.83%,89.29%),(51.72%,89.29%),(70.11%,96.43%),and(85.06%,82.14%),*** on liquid culture tests,the sensitivity and specificity of smear,Xpert,and pathological examination were(66.67%,72.60%),(83.33%,63.01%),and(92.86%,45.21%),*** examination showed the highest sensitivity but lowest ***,we found that the combination of Xpert and histopathological examination showed a sensitivity of 90.80%and a specificity of 89.29%.Conclusion Ultrasound-guided puncture sampling is safe and effective for the diagnosis of *** with culture,smear,and Xpert,histopathological examination showed higher sensitivity but lower *** combination of histopathology with Xpert showed the best performance characteristics.

关键词： Extrapulmonary tuberculosis Diagnosis Biopsy Histopathological examination Puncture samples

Hydrophobic long-chain two-dimensional perovskite scintillators for underwater X-ray imaging

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Rare Metals 2024年第1期43卷 175-185页

作者： jin-Xiao Zheng Zi-An Zhou Tiao Feng hui Li cheng-Hua Sun NüWang Yang Tian Yong Zhao Shu-Yun Zhou Key Laboratory of Photochemical Conversion and Optoelectronic Materials Technical Institute of Physics and ChemistryChinese Academy of SciencesBeijing 100190China University of Chinese Academy of Sciences Beijing 100049China Laboratory of Bioinspired Smart Interfacial Science and Technology of the Ministry of Education Beijing Key Laboratory of Bioinspired Energy Materials and DevicesSchool of ChemistryBeijing Advanced Innovation Center for Biomedical EngineeringBeihang UniversityBeijing 100191China Department of Engineering Physics Tsinghua University and Key Laboratory of Particle and Radiation Imaging Ministry of EducationTsinghua UniversityBeijing 100084China e-mail:yangt@***

The underwater X-ray imaging technology development is significant to subaqueous target reconnaissance/detection/identification, subfluvial archaeology,submerged resource exploration, etc. As the core of X-ray imaging detection, the scintillator has been plagued by inherent moisture absorption and decomposition, and strict requirements for seamless packaging and ***, we designed a manganese-doped two-dimensional(2D) perovskite scintillator modified by hydrophobic longchain organic amine through the combination of component and doping engineering. The modified perovskites show high water repellency that can be used as an underwater X-ray scintillator. X-ray images of aquatic organisms or other objects with a high spatial resolution of10 lp·mm^(-1) at a big view field(32 mm × 32 mm) were obtained by scintillation screen. This hydrophobic perovskite scintillator based on molecular design is of great promise in underwater X-ray nondestructive testing technology development.

关键词： Two-dimensional perovskite Hydrophobic Scintillators Underwater X-ray imaging Underwater nondestructive testing technology

Vibration Suppression for Active Magnetic Bearings Using Adaptive Filter with Iterative Search Algorithm

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CES Transactions on Electrical Machines and Systems 2024年第1期8卷 61-71页

作者： jin-hui Ye Dan Shi Yue-Sheng Qi jin-hui Gao Jian-Xin Shen IEEE Department of Electrical Engineering Zhejiang UniversityHangzhou 310027China CES and IEEE

Active Magnetic Bearing(AMB) is a kind of electromagnetic support that makes the rotor movement frictionless and can suppress rotor vibration by controlling the magnetic force. The most common approach to restrain the rotor vibration in AMBs is to adopt a notch filter or adaptive filter in the AMB controller. However, these methods cannot obtain the precise amplitude and phase of the compensation current. Thus, they are not so effective in terms of suppressing the vibrations of the fundamental and other harmonic orders over the whole speed range. To improve the vibration suppression performance of AMBs,an adaptive filter based on Least Mean Square(LMS) is applied to extract the vibration signals from the rotor displacement signal. An Iterative Search Algorithm(ISA) is proposed in this paper to obtain the corresponding relationship between the compensation current and vibration signals. The ISA is responsible for searching the compensating amplitude and shifting phase online for the LMS filter, enabling the AMB controller to generate the corresponding compensation force for vibration suppression. The results of ISA are recorded to suppress vibration using the Look-Up Table(LUT) in variable speed range. Comprehensive simulations and experimental validations are carried out in fixed and variable speed range, and the results demonstrate that by employing the ISA, vibrations of the fundamental and other harmonic orders are suppressed effectively.

关键词： Active Magnetic Bearing(AMB) Adaptive filter Iterative search algorithm Least mean square(LMS) Vibration suppression

Effects of physical properties of supercritical water on heat transfer characteristics of single particle within a particle cluster Author links open overlay panel

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Particuology 2024年第8期91卷 291-302页

作者： Xiaoyu Li Bowei Zhang huibo Wang hui jin State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong UniversityXi'an710049China

The complex physical properties of supercritical water(SCW)make the heat transfer characteristics of particles within a particle cluster *** heat transfer characteristics of single particle within a particle cluster in SCW,influenced by surrounding particles,have not been effectively *** numerical simulations were conducted to investigate the heat transfer characteristics of particle clusters in SCW under different *** results were compared and analyzed with those from constant property *** was found that Reynolds number(Re)and the void fraction of particle cluster have no special effects on the variation trends of Nusselt number(Nu)for the focused ***,the particle temperature had a significant effect on the variation trends of *** effect of Re on the heat transfer rate exponent(η)of the focused particle can be divided into two zones:a significant effect zone and a non-significant effect *** effect of void fraction onηin the non-significant effect zone was *** the non-significant effect zone,ηdecreased with the increasing particle *** the significant effect zone,the variation trends ofηbecame more *** fundamental reason for this series of phenomena is the changes in distribution of physical properties.A model forηwas developed for the non-significant effect *** model can filter out the effects of Re and certain particle cluster spatial configurations,and it demonstrates good predictive performance.

关键词： Supercritical water Particle cluster Heat transfer characteristics Heat transfer rate exponent Physical properties correction

Fate of organophosphate esters from the Northwestern Pacific to the Southern Ocean:Occurrence,distribution,and fugacity model simulation

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Journal of Environmental Sciences 2024年第3期137卷 347-357页

作者： Tengda Shi Ruijing Li Jie Fu Chao Hou hui Gao Guanjie cheng Haibo Zhang Shuaichen jin Liang Kong Guangshui Na College of Marine Technology and Environment Dalian Ocean UniversityDalian 116023China Laboratory for coastal marine eco-environment process and carbon sink of Hainan province/Yazhou Bay Innovation Institute Hainan Tropical Ocean UniversitySanya 572022China National Marine Environmental Monitoring Center Dalian 116023China College of Marine Ecology and Environment Shanghai Ocean UniversityShanghai 201306China NCS Testing Technology Co. Ltd.Beijing 10081China

Eleven organophosphate esters(OPEs)in the air and seawater were investigated from the northwestern Pacific Ocean to the Southern Ocean during the 2018 Chinese 34th Antarctic Scientific *** concentration of total OPEs ranged from 164.82 to 3501.79 pg/m~3in air and from 4.54 to 70.09 ng/L in *** halogenated OPEs,tri(chloropropyl)phosphate(TCPP)and tri(2-chloroethyl)phosphate(TCEP),were generally more abundant than the non-halogenated OPEs.A levelⅢfugacity model was developed to simulate the transfer and fate of seven OPEs in the air and seawater regions of the central Ross *** model results indicate that OPEs are transferred from the air to the seawater in the central Ross Sea in summer,during which the Ross Sea acts as a final OPE *** and wet deposition dominated the processes involving OPE transfer to *** OPE degradation process was also found to be more pervasive in the atmosphere than in the seawater *** findings highlights the importance of long-range transport of OPEs and their air–seawater interface behavior in the Antarctic.

关键词： Organophosphate esters(OPEs) Long-range transport Fugacity model Antarctic Fate

A synthesis of the Cretaceous wildfire record related to atmospheric oxygen levels?

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Journal of Palaeogeography 2024年第1期13卷 149-164页

作者： Da-Wei Lü Wen-Xu Du Zhi-hui Zhang Yuan Gao Tian-Tian Wang jin-cheng Xu Ao-Cong Zhang cheng-Shan Wang Shandong Provincial Key Laboratory of Depositional Mineralization and Sedimentary Minerals College of Earth Sciences and EngineeringShandong University of Science and TechnologyQingdao 266590Shandong ProvinceChina School of Earth Sciences and Resources China University of GeosciencesBejing 100083China Institute of Earth Sciences China University of Geosciences(Bejing)Beijing 100083China

The Cretaceous was a significant greenhouse period in Earth's history with higher atmospheric CO_(2) levels and temperatures than today. Although evidence of combustion has been widely described from the Cretaceous deposits, our understanding of the spatiotemporal diversification pattern and process of the Cretaceous wildfires is still limited. In this study, we comprehensively synthesize a total of 271 published Cretaceous wildfire occurrences based on the by-products of burning, including fossil charcoal, pyrogenic inertinite(fossil charcoal in coal), and pyrogenic polycyclic aromatic hydrocarbons(PAHs). Spatially, the dataset shows a distinctive distribution of reported wildfire evidence characterized by high concentration in the middle latitudinal areas of the Northern Hemisphere(30°N-60°N) over the Cretaceous. Temporally, an overall increasing trend of the reported wildfire data from the Early Cretaceous to the Late Cretaceous is coincident with higher atmospheric O_(2) levels. However, the spatial and temporal patterns may result from many types of factors, such as taphonomy, preservation, and researcher biases, instead of a real picture of the Cretaceous wildfire evolution. To better understand the spatiotemporal diversification of the Cretaceous wildfire, more investigations on the record of wildfire occurrences during this period would be necessary in the future.

关键词： Wildfire Cretaceous Atmospheric oxygen Taphonomy Charcoal

N-Heterocyclic carbene-catalyzed enantioselective(dynamic) kinetic resolutions and desymmetrizations

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Science China Chemistry 2024年第2期67卷 482-511页

作者： Yi Zhang hui Cai Xiuhai Gan Zhichao jin National Key Laboratory of Green Pesticide Key Laboratory of Green Pesticide and Agricultural BioengineeringMinistry of EducationGuizhou UniversityHuaxi DistrictGuiyang550025China

N-heterocyclic carbene-catalyzed enantioselective kinetic resolutions,dynamic kinetic resolutions,and desymmetrization reactions are systematically *** content is organized according to the activation modes involved i... 详细信息

关键词： N-heterocyclic carbene kinetic resolution dynamic kinetic resolution desymmetrization organocatalysis