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Small modifications of endo-functionalized cavities lead to large changes in molecular interaction in water

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Science China Chemistry 2025年第1期68卷 369-376页

作者： Song-Meng wang Hao Nian Yan-Fang wang li-shuo Zheng Yu-Tao Zheng yi-Wei Dong liping huang Xiaoping wang Wei Jiang liu-Pan Yang Department of Chemistry Southern University of Science and Technology School of Chemistry and Pharmaceutical Sciences State Key Laboratory for Chemistry and Molecular Engineering of Medicinal ResourcesGuangxi Normal University School of Pharmaceutical Science Hengyang Medical School University of South China

Studying molecular recognition in aqueous environments is crucial for understanding biological processes. Herein, we present a series of N-doped endo-functionalized anthracene-based cavities by introducing inward-directed pyridine units. The subtle modifications can significantly affect the binding properties of these receptors, which is similar to the mutations in biological systems. Combining theoretical calculations and molecular recognition experiments demonstrated that these “mutations” have an impact on the hydrophobicity and charge distribution of the hosts, consequently significantly influencing molecular *** is crucial for understanding the intricate mechanisms of molecular-level interactions in biological receptors.

关键词： host-guest interaction hydrophobic effect endo-functionalized cavity mutation pyridine

Effect of order–disorder transition on thermodynamic and electronic properties of σ and χ phases in W–Re alloy: the first-principles calculation

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Tungsten 2025年第1期7卷 195-213页

作者： Zhi-Peng Zhu Dian Jia William yi wang Jun-Lei yin Xing-Yu Gao shu-Feng Yang Hai-Feng Song Jin-Shan li State Key Laboratory of Solidification Processing Northwestern Polytechnical University Laboratory of Computational Physics Institute of Applied Physics and Computational Mathematics School of Metallurgical and Ecological Engineering University of Science and Technology Beijing

The Tungsten-Rhenium(W-Re) alloys,celebrated for their high melting point,strength at elevated temperatures,electrical resistivity,and radiation resistance,have been widely utilized in high-temperature components,aerospace,electronics,and nuclear *** constituents of the topologically close-packed(TCP) phases,the sigma phase(σ) and chi phase(χ) formed within W-Re alloys wield considerable influence on the mechanical properties and the stability of the *** calculations were utilized in the present work to explore the structural,thermodynamic,and electronic properties of both ordered and disordered configurations within the σ and χ phases,culminating in a systematic elucidation of the higher phase stability exhibited by the ordered *** is found that the bulk modulus of these two phases is directly proportional to the concentration of Re in the alloy,while the equilibrium volume is inversely *** thermodynamic parameters of the σ and χ phases are calculated via the mean-field potential *** similar trends observed in the isobaric heat capacity,enthalpy increment,and entropy change curves for these two phases suggest they possess comparable thermodynamic *** is noteworthy that the contribution of ionic vibrations predominantly affects the isobaric heat capacity,while the contribution of thermal electronic excitations increases linearly with *** the structure and thermodynamic properties of TCP phases in W-Re alloys at low temperatures has profound significance for optimizing material performance,microstructures features,establishing theoretical foundations,and predicting material behavior.

关键词： First-principles calculations Phase stability TCP phases Thermodynamic properties W–Re alloy

Malicious Document Detection Based on GGE Visualization

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Computers, Materials & Continua 2025年第1期82卷 1233-1254页

作者： Youhe wang yi Sun Yujie li Chuanqi Zhou Henan Province Key Laboratory of Information Security Information Engineering UniversityZhengzhou450000China

With the development of anti-virus technology,malicious documents have gradually become the main pathway of Advanced Persistent Threat(APT)attacks,therefore,the development of effective malicious document classifiers has become particularly ***,detection methods based on document structure and behavioral features encounter challenges in feature engineering,these methods not only have limited accuracy,but also consume large resources,and usually can only detect documents in specific formats,which lacks versatility and *** address such problems,this paper proposes a novel malicious document detection method-visualizing documents as GGE images(Grayscale,Grayscale matrix,Entropy).The GGE method visualizes the original byte sequence of the malicious document as a grayscale image,the information entropy sequence of the document as an entropy image,and at the same time,the grayscale level co-occurrence matrix and the texture and spatial information stored in it are converted into grayscale matrix image,and fuses the three types of images to get the GGE color *** Convolutional Block Attention Module-EfficientNet-B0(CBAM-EfficientNet-B0)model is then used for classification,combining transfer learning and applying the pre-trained model on the ImageNet dataset to the feature extraction process of GGE *** shown in the experimental results,the GGE method has superior performance compared with other methods,which is suitable for detecting malicious documents in different formats,and achieves an accuracy of 99.44%and 97.39%on Portable Document Format(PDF)and office datasets,respectively,and consumes less time during the detection process,which can be effectively applied to the task of detecting malicious documents in real-time.

关键词： Malicious document visualization EfficientNet-B0 convolutional block attention module GGE image

High-temperature oxidation behavior and degradation mechanism of chromium-coated zirconium alloy cladding: a review

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Tungsten 2025年第1期7卷 50-70页

作者： yi li Bei-Qi wang Xin-yin Zhang Shi-Jie wang Cong-yi li Hui-Long Yang Ran-Ran Su Tong liu School of Mechanical Engineering Shanghai Jiao Tong University College and Graduate School of Arts and Sciences University of Virginia Global Institute of Future Technology Shanghai Jiao Tong University

Accident-tolerant fuels(ATF) have been extensively studied to reduce the production rate and total amount of heat and hydrogen generated from high-temperature steam oxidation during severe ***-coated zirconium alloy cladding has become one of the most promising candidates for ATF because of its excellent corrosion and oxidation *** paper provides a comprehensive overview of the research progress on oxidation behaviors and degradation mechanisms in chromium-coated zirconium alloy cladding under high-temperature *** techniques to strengthen the oxidation resistance are highlighted and ***,challenges and opportunities for various future directions are addressed.

关键词： Accident-tolerant fuel Chromium coating Degradation mechanism High-temperature oxidation behavior Zirconium alloy cladding

Application of the improved dung beetle optimizer,muti-head attention and hybrid deep learning algorithms to groundwater depth prediction in the Ningxia area,China

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Atmospheric and Oceanic Science Letters 2025年第1期18卷 18-23页

作者： Jiarui Cai Bo Sun Huijun wang yi Zheng siyu Zhou Huixin li Yanyan huang Peishu Zong Collaborative Innovation Center on forecast and Evaluation of Meteorological Disasters/Key Laboratory of Meteorological Disaster Ministry of Education/Joint International Research Laboratory of Climate and Environment ChangeNanjing University of Information Science and TechnologyNanjingChina Southern Marine Science and Engineering Guangdong Laboratory(Zhuhai) ZhuhaiChina China Meteorological Administration Key Laboratory of Transportation MeteorologyNanjingChina Jiangsu Meteorological Observatory NanjingChina

Due to the lack of accurate data and complex parameterization,the prediction of groundwater depth is a chal-lenge for numerical *** learning can effectively solve this issue and has been proven useful in the prediction of groundwater depth in many *** this study,two new models are applied to the prediction of groundwater depth in the Ningxia area,*** two models combine the improved dung beetle optimizer(DBO)algorithm with two deep learning models:The Multi-head Attention-Convolution Neural Network-Long Short Term Memory networks(MH-CNN-LSTM)and the Multi-head Attention-Convolution Neural Network-Gated Recurrent Unit(MH-CNN-GRU).The models with DBO show better prediction performance,with larger R(correlation coefficient),RPD(residual prediction deviation),and lower RMSE(root-mean-square error).Com-pared with the models with the original DBO,the R and RPD of models with the improved DBO increase by over 1.5%,and the RMSE decreases by over 1.8%,indicating better prediction *** addition,compared with the multiple linear regression model,a traditional statistical model,deep learning models have better prediction performance.

关键词： Groundwater depth Multi-head attention Improved dung beetle optimizer CNN-LSTM CNN-GRU Ningxia

Longitudinal assessment of peripheral organ metabolism and the gut microbiota in an APP/PS1 transgenic mouse model of Alzheimer’s disease

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Neural Regeneration Research 2025年第10期20卷 2982-2997页

作者： Hongli li Jianhua huang Di Zhao Lemei Zhu Zheyu Zhang Min yi Weijun Peng Department of Integrated Traditional Chinese&Western Medicine The Second Xiangya HospitalCentral South UniversityChangshaHunan ProvinceChina National Clinical Research Center for Metabolic Diseases ChangshaHunan ProvinceChina Hunan Academy of Chinese Medicine ChangshaHunan ProvinceChina Academician Workstation Changsha Medical UniversityChangshaHunan ProvinceChina

Alzheimer’s disease not only affects the brain,but also induces metabolic dysfunction in peripheral organs and alters the gut *** aim of this study was to investigate systemic changes that occur in Alzheimer’s disease,in particular the association between changes in peripheral organ metabolism,changes in gut microbial composition,and Alzheimer’s disease *** do this,we analyzed peripheral organ metabolism and the gut microbiota in amyloid precursor protein-presenilin 1(APP/PS1)transgenic and control mice at 3,6,9,and 12 months of ***-month-old APP/PS1 mice exhibited cognitive impairment,Alzheimer’s disease-related brain changes,distinctive metabolic disturbances in peripheral organs and fecal samples(as detected by untargeted metabolomics sequencing),and substantial changes in gut microbial composition compared with younger APP/PS1 ***,a strong correlation emerged between the gut microbiota and kidney metabolism in APP/PS1 *** findings suggest that alterations in peripheral organ metabolism and the gut microbiota are closely related to Alzheimer’s disease development,indicating potential new directions for therapeutic strategies.

关键词： Alzheimer’s disease APP/PS1 mice brain-kidney axis gut microbiota heart-brain axis liver-brain axis lung-brain axis microbiota-gut-brain axis peripheral organ metabolism spleen-brain axis

Enhanced post-combustion CO2 capture and direct air capture by plasma surface functionalization of graphene adsorbent

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Journal of Energy Chemistry 2025年第1期100卷 653-664页

作者： Rahul Navik Eryu wang Xiao Ding huang Yunyi yiyu liu Jia li Guangdong-Hong Kong Joint Laboratory for Carbon Neutrality Jiangmen Laboratory of Carbon and Science and Technology Guangzhou HKUST Fok ying Tung Research Institute The Hong Kong University of Science and Technology (Guangzhou) Carbon Neutrality and Climate change Thrust Society Hub The Hong Kong University of Science and Technology (Guangzhou) Stoddart Institute of Molecular Science Department of Chemistry Zhejiang University

Graphene has enormous potential to capture CO2due to its unique properties and ***,graphene-based adsorbents have drawbacks of lower CO2adsorption capacity and poor *** work demonstrates a one-step rapid and sustainable N2/H2plasma treatment process to prepare graphene-based sorbent material with enhanced CO2adsorption *** treatment directly enriches amine species,increases surface area,and improves textural *** CO2adsorption capacity increases from 1.6 to 3.3 mmol/g for capturing flue gas,and from 0.14 to 1.3 mmol/g for direct air capture （DAC）.Importantly,the electrothermal property of the plasma-modified aerogels has been significantly improved,resulting in faster heating rates and significantly reducing energy consumption compared to conventional external heating for regeneration of *** aerogels display improved selectivity of 42 and 87 after plasma modification for 5 and 10 min,*** plasma-treated aerogels display minimal loss between 17%and 19% in capacity after 40 adsorption/desorption cycles,rendering excellent *** N2/H2plasma treatment of adsorbent materials would lower energy expenses and prevent negative effects on the global economy caused by climate change.

关键词： Carbon neutrality CO 2 capture Climate change Plasma treatment Graphene aerogel

MoS2 synaptic transistor with one-step manufacture

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Science China(Information Sciences) 2025年第1期68卷 357-365页

作者： yihao GUO Yang wang Wenjie DENG yi WU Jingtao li Kexin li Yuehui ZHAO Songlin YU Xiaoting wang Yongzhe ZHANG Hui YAN Key Laboratory of Optoelectronics Technology of Education Ministry of China Faculty of Information TechnologyBeijing University of Technology Key Laboratory of Advanced Functional Materials Ministry of Education Faculty of Materials and ManufacturingBeijing University of Technology The 11th Research Institute of Electronics Technology Group Corporation

The synaptic transistor,which is a neuromorphic device with brain-like functions,has garnered significant attention due to characteristics such as low energy consumption,high integration,multiple functions,and high computational ***,the current synaptic transistor possesses a complicated structure and involves complex manufacturing steps,which is not conducive to low-cost,large-scale bionic ***,we introduce a simple MoS2synaptic transistor exhibiting robust synaptic *** transistor utilizes magnetron sputtering manufacture to combine the process of device metal electrode deposition and the introduction of defect states,which helps streamline the manufacturing process into a single *** long-term potentiation and long-term depression in photoelectric coordination are initially ***,biological functions,such as double pulse facilitation and the transformation behavior of short-term memory to long-term memory,are thoroughly evaluated,along with learning-forgetting-relearning ***,the device exhibits robust synaptic plasticity until incident light angles down to 30° to imitate the multi-to-one axon-cellular ***,a classical simulation of Pavlov's dog conditioned reflex is demonstrated along with the multiview extraction *** experimental results demonstrate a promising synaptic transistor with a simple structure,manufacturing technique,and excellent *** further indicates the potential for large-scale integration of bionic neuromorphic systems.

关键词： process optimization artificial synaptic device one-stepmanufacture synaptic plasticity bionic simulation

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Mechanical Properties of Railway High-strength Manufactured Sand Concrete: Typical lithology, Stone Powder Content and Strength Grade

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Journal of Wuhan University of Technology(Materials Science) 2025年第1期40卷 194-203页

作者： wang Zhen li Huajian huang Fali YANG Zhiqiang WEN Jiaxin SHI Henan Railway Engineering Research Institute China Academy of Railway Science Corporation LimitedBeijing 100081China State Key Laboratory for Track Technology of High-Speed Railway Beijing 100081China

In order to achieve the large-scale application of manufactured sand in railway high-strength concrete structure,a series of high-strength manufactured sand concrete(HMC)are prepared by taking the manufactured sand lithology(tuff,limestone,basalt,granite),stone powder content(0,5%,10%,15%)and concrete strength grade(C60,C80,C100)as *** evolution of mechanical properties of HMC and the correlation between cubic compressive strength and other mechanical properties are *** to river sand,manufactured sand enhances the cubic compressive strength,axial compressive strength and elastic modulus of concrete,while its potential microcracks weaken the flexural strength and splitting tensile strength of *** powder content displays both positive and negative effects on mechanical properties of HMC,and the stone powder content is suggested to be less than 10%.The empirical formulas between cubic compressive strength and other mechanical properties are proposed.

关键词： manufactured sand concrete railway mechanical property lithology stone powder content