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Chinese Journal of Chemical Physics 2024年第5期37卷 599-604,I0038-I0040,I0099页

作者： Xueqian Xia Zengying Ma Yucheng Huang College of Chemistry and Material Science Key Laboratory of Functional Molecular SolidsMinistry of EducationAnhui Key Laboratory of Molecule-Based MaterialsAnhui Carbon Neutrality Engineering CenterAnhui Normal UniversityWuhu 241000China

The performance of proton exchange membrane fuel cells depends heavily on the oxygen reduction reaction(ORR)at the cathode,for which platinum-based catalysts are currently the *** high cost and limited availability of platinum have driven the search for alternative *** FeN4 single-atom catalysts have shown promising potential,their ORR activity needs to be further *** contrast,dual-atom catalysts(DACs)offer not only higher metal loading but also the ability to break the ORR scaling ***,the diverse local structures and tunable coordination environments of DACs create a vast chemical space,making large-scale computational screening *** this study,we developed a graph neural network(GNN)-based framework to predict the ORR activity of Fe-based DACs,effectively addressing the challenges posed by variations in local catalyst *** model,trained on a dataset of 180 catalysts,accurately predicted the Gibbs free energy of ORR intermediates and overpotentials,and identified 32 DACs with superior catalytic activity compared to FeN4 *** approach not only advances the design of high-performance DACs,but also offers a powerful computational tool that can significantly reduce the time and cost of catalyst development,thereby accelerating the commercialization of fuel cell technologies.

关键词： Oxygen reduction reaction Dual-atom catalyst Graph neural representation Density functional theory Artificial intelligence

Theoretical investigation on NO reduction electro-catalyzed by transition-metal-anchored SnOSe nanotubes

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Nano research 2023年第7期16卷 8533-8541页

作者： Renqiang Zhao Zengying Ma Yanghong Yu Xueqian Xia Bowen Song Tao Zhou Yucheng Huang College of Chemistry and Material Science Key Laboratory of Electrochemical Clean Energy of Anhui Higher Education InstitutesKey Laboratory of Functional Molecular SolidsMinistry of EducationAnhui Key Laboratory of Molecule-Based MaterialsAnhui Provincial Engineering Laboratory of New-Energy Vehicle Battery Energy-Storage MaterialsAnhui Carbon Neutrality Engineering CenterAnhui Normal UniversityWuhu 241000China

Electrochemical NO reduction reaction(NORR)to NH3 emerges as a fascinating approach to achieve both the migration of NO pollutant and the green synthesis of *** this contribution,within the framework of computational hydrogen model and constant-potential implicit solvent model,the NORR electrocatalyzed by a novel transition-metal-anchored SnOSe armchair nanotube(TM@SnOSe_ANT)was investigated using density functional theory *** the checking in terms of stability,activity,and selectivity,Sc-and Y@SnOSe_ANTs were screened out from the twenty-five *** the effects of pH,solvent environment,as well as applied potential,only Sc@SnOSe_ANT is found to be most *** predicted surface area normalized capacitance is 11.4μF/cm^(2),and the highest NORR performance can be achieved at the U_(RHE) of-0.58 V in the acid *** high activity originates from the mediate adsorption strength of *** findings add a new perspective that the nanotube can be served as a highly promising electrocatalyst towards NORR.

关键词： nanotube SnOSe electrochemical NO reduction ammonia synthesis NO removal constant-potential implicit solvent model density functional theory calculation

Multidimensional hollow SiO_(2)/C nanofibers modified by magnetic nanocrystals for electromagnetic energy conversion and lithium battery storage

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Nano research 2024年第8期17卷 7301-7314页

作者： Chen Han Qi Zheng Juncheng Jin Jiajia Zhang Wen-Qiang Cao Kun Xiang Min Zhang Mao-Sheng Cao anhui Provincial Laboratory of Biomimetic Sensor and Detecting Technology College of Materials and Chemical EngineeringWest Anhui UniversityLu’an 237012China School of Materials Science and Engineering Beijing Institute of TechnologyBeijing 100081China Department of Physics Beijing Technology and Business UniversityBeijing 100048China

Multifunctional materials are powerful tools to support the advancement of energy conversion *** with prominent electromagnetic and electrochemical properties can realize the conversion of electromagnetic energy and solve the subsequent storage ***,an electrospinning-thermal reduction method is employed to construct ultrafine nickel nanoparticle modified porous SiO_(2)/C(Ni-SiO_(2)/C)hollow nanofibers as promising materials for applications in both electromagnetic wave absorption(EMA)and lithium-ion ***,when used as an EMA material,the reflection loss(RL)of Ni-SiO_(2)/C can reach−47.8 dB at 15.8 GHz with a matching thickness of 2.2 *** excellent microwave absorption performance can be attributed to the enhanced conduction loss,polarization relaxation,synergistic magnetic loss,and preferred impedance matching,which result from multi-component magnetic/dielectric synergy and the unique interconnected multidimensional hollow ***,the electronic conductivity and electrochemical activity of the samples are significantly enhanced due to the uniform distribution of ultrafine Ni nanoparticles in the amorphous SiO_(2)/C ***,the hierarchical hollow porous structure provides sufficient free space for volume change during lithiation/delithiation ***,the Ni-SiO_(2)/C nanocomposite exhibits a high reversible capacity of 917.6 mAh·g^(−1)at 0.1 A·g^(−1).At a high current density of 2 A·g^(−1),a capacity of 563.9 mAh·g^(−1)can be maintained after 300 *** energy conversion-storage device is designed to store waste electromagnetic energy in the form of useful electrical *** work inspires the development of high-performance bifunctional materials.

关键词： Ni-SiO_(2)/C nanofiber electromagnetic absorption lithium-ion storage electrospinning multidimensional structure

Brain functional connectivity network studies of acupuncture： a systematic review on resting-state fMRI

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Journal of Integrative Medicine 2018年第1期16卷 26-33页

作者： Rong-lin Cai Guo-ming Shen Hao Wang Yuan-yuan Guan Graduate School of anhui university of Chinese Medicine Hefei 230012 Anhui Province China School of Integrated Traditional Chinese & Western Medicine Anhui University of Chinese Medicine Hefei 230012 Anhui Province China

Background： Functional magnetic resonance imaging （fMRI） is a novel method for studying the changes of brain networks due to acupuncture treatment. In recent years, more and more studies have focused on the brain functional connectivity network of acupuncture stimulation. Objective： To offer an overview of the different influences of acupuncture on the brain functional connec- tivity network from studies using resting-state fMRI. Search strategy： The authors performed a systematic search according to PRISMA guidelines, The database PubMed was searched from January 1, 2006 to December 31, 2016 with restriction to human studies in English language. Inclusion criteria： Electronic searches were conducted in PubMed using the keywords ＂acupuncture＂ and ＂neuroimaging＂ or ＂resting-state fMRI＂ or ＂functional connectivity＂, Data extraction and analysis： Selection of included articles, data extraction and methodological quality assessments were respectively conducted by two review authors. Results： Forty-four resting-state fMRI studies were included in this systematic review according to inclu- sion criteria. Thirteen studies applied manual acupuncture vs. sham, four studies applied electro- acupuncture vs. sham, two studies also compared transcutaneous electrical acupoint stimulation vs. sham, and nine applied sham acupoint as control. Nineteen studies with a total number of 574 healthy subjects selected to perform fMRI only considered healthy adult volunteers. The brain functional connec- tivity of the patients had varying degrees of change. Compared with sham acupuncture, verum acupunc- ture could increase default mode network and sensorimotor network connectivity with pain-, affective- and memory-related brain areas. It has significantly greater connectivity of genuine acupuncture between the periaqueductal gray, anterior cingulate cortex, left posterior cingulate cortex, right anterior insula, limbic/paralimbic and precuneus compared with sham acupuncture. Some research h

关键词： Resting-state functional magnetic resonance Acupuncture Functional connectivity Functional network Complementary medicine Alternative medicine

Adomian's Method Applied to Solve Ordinary and Partial Fractional Differential Equations

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Journal of Shanghai Jiaotong university(Science) 2017年第3期22卷 371-376页

作者：郝丽丽李晓艳刘松蒋威 Department of Mathematics Science Anhui University Department of Mathematics East China Normal University

This paper presents a method to solve the problems of solutions for integer differential and partial differential equations using the convergence of Adomian's Method. In this paper, we firstly use the convergence of Adomian's Method to derive the solutions of high order linear fractional equations, and then the numerical solutions for nonlinear fractional equations. we also get the solutions of two fractional reaction-diffusion *** can see the advantage of this method to deal with fractional differential equations.

关键词： fractional calculus ordinary fractional differential equations partial fractional differential equations Adomian’s method

Expression Recognition Method Based on Convolutional Neural Network and Capsule Neural Network

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Computers, Materials & Continua 2024年第4期79卷 1659-1677页

作者： Zhanfeng Wang Lisha Yao School of Computer Science and Artificial Intelligence Chaohu UniversityHefei238000China School of Big Data and Artificial Intelligence Anhui Xinhua UniversityHefei230088China

Convolutional neural networks struggle to accurately handle changes in angles and twists in the direction of images,which affects their ability to recognize patterns based on internal feature levels. In contrast, CapsNet overcomesthese limitations by vectorizing information through increased directionality and magnitude, ensuring that spatialinformation is not overlooked. Therefore, this study proposes a novel expression recognition technique calledCAPSULE-VGG, which combines the strengths of CapsNet and convolutional neural networks. By refining andintegrating features extracted by a convolutional neural network before introducing theminto CapsNet, ourmodelenhances facial recognition capabilities. Compared to traditional neural network models, our approach offersfaster training pace, improved convergence speed, and higher accuracy rates approaching stability. Experimentalresults demonstrate that our method achieves recognition rates of 74.14% for the FER2013 expression dataset and99.85% for the CK+ expression dataset. By contrasting these findings with those obtained using conventionalexpression recognition techniques and incorporating CapsNet’s advantages, we effectively address issues associatedwith convolutional neural networks while increasing expression identification accuracy.

关键词： Expression recognition capsule neural network convolutional neural network

Mesothelin targeted nano-system enhanced chemodynamic therapy and tirapazamine chemotherapy via lactate depletion

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Nano research 2023年第5期16卷 7108-7118页

作者： Guodong Cao Wei Cao Jiawei Zhang Qing Chen Junjie Chen Qiang Chu Qiang Sun Maoming Xiong Bo Chen Xiang Li Department of General Surgery The First Affiliated Hospital of Anhui Medical UniversityHefei 231300China Department of General Surgery The Second Affiliated Hospital of Zhejiang University Medical CollegeHangzhou 310027China State Key Laboratory of Silicon Materials School of Materials Science and EngineeringZhejiang UniversityHangzhou 310027China Jiangsu Key Laboratory of Biological Cancer Cancer instituteXuzhou Medical UniversityXuzhou 221002China Department of surgery the People’s Hospital of Hanshan CountyMa’anshan 238101China

The enhanced permeability and retention(EPR)effect alone is not enough for nanoparticles to reach the *** of active and passive targeting may be an effective drug delivery *** ferric-tannic acid complex nanocapsules(HFe-TA)may effectively degrade and release Fe^(2+) ions,Fe^(2+)ions induce the production of·OH,however,the fenton reaction needs amount of H_(2)O_(2)to enhance chemodynamic *** to their deficiencies,such nanoparticles cannot realize intravenous drug ***,the mesothelin-targeted membrane(MTM)was constructed to realize accurate delivery nano-system,mesothelin antibody was expressed on the 293T cell membrane to prepare a *** oxidase(Lox)was loaded on HFe-TA to obtain Lox@***@HFe-TA was coated with MTM to develop the MTM ***(TPZ)therapy also requires hypoxia *** MTM nanosystem combined with TPZ can significantly kill tumour cells and inhibit metastasis in vivo and in *** also tested the biological safety of the *** this study,we overcame the EPR defects via the MTM nanosystem,which can realize acute targeted delivery to the tumour site,lactate depletion,promoted reactive oxygen species(ROS)induction,enhanced the effect of TPZ,demonstrating a potential synergistic combination of cancer therapy with better efficacy and biosafety.

关键词： mesothelin lactate oxidase tumor metastasis synergetic cancer therapy chemodynamic therapy

通过与钌合金化来调控铂的电子结构促进以水为质子源的光催化选择性加氢

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Science China Materials 2024年第3期67卷 824-832页

作者：施曼曼罗点吴鹏沈娅蓉魏杰顶郭赛雅陆洲黄玉成倪永红 College of Chemistry and Materials Science Key Laboratory of Functional Molecular SolidsMinistry of EducationAnhui Laboratory of Molecule-Based MaterialsAnhui Key Laboratory of Functional Molecular SolidsAnhui Normal University School of Physics and Electronic Information Anhui Normal University

调控金属活性位点的电子结构来发展高活性的选择性加氢反应催化剂对于可持续有机合成非常重要.但时至今日,这仍然是非常具有挑战性的课题.在本文中,我们将具有电子结构调节特性的超细PtRu合金纳米颗粒负载在CdS纳米棒上,成功构建了PtRu/... 详细信息

调控金属活性位点的电子结构来发展高活性的选择性加氢反应催化剂对于可持续有机合成非常重要.但时至今日,这仍然是非常具有挑战性的课题.在本文中,我们将具有电子结构调节特性的超细PtRu合金纳米颗粒负载在CdS纳米棒上,成功构建了PtRu/CdS复合催化剂并研究了其光催化芳香族硝基化合物氢化还原性能.我们发现当以水为质子源时,所得复合催化剂表现出高效的光催化加氢活性.超快光谱研究和密度泛函理论计算揭示了合金的形成促进了光生载流子的分离并降低了氢化还原反应中决速步的能垒,从而显著提高了加氢活性.本研究通过合金化效应调节助催化剂的电子结构,为高活性助催化剂/光催化剂体系的理性设计开辟了一条新途径.

关键词： electronic modulation alloying carrier dynamics photocatalysis nitroaromatic hydrogenation

Perpendicular-Cutdepth:Perpendicular Direction Depth Cutting Data Augmentation Method

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Computers, Materials & Continua 2024年第4期79卷 927-941页

作者： Le Zou Linsong Hu Yifan Wang Zhize Wu Xiaofeng Wang anhui Provincial Engineering Laboratory of Big Data Technology Application forUrban Infrastructure School ofArtificial Intelligence and Big DataHefei UniversityHefei230601China Institute of Applied Optimization School of Artificial Intelligence and Big DataHefei UniversityHefei230601China

Depth estimation is an important task in computer *** data at scale for monocular depth estimation is challenging,as this task requires simultaneously capturing RGB images and depth ***,data augmentation is crucial for this *** data augmentationmethods often employ pixel-wise transformations,whichmay inadvertently disrupt edge *** this paper,we propose a data augmentationmethod formonocular depth estimation,which we refer to as the Perpendicular-Cutdepth *** method involves cutting realworld depth maps along perpendicular directions and pasting them onto input images,thereby diversifying the data without compromising edge *** validate the effectiveness of the algorithm,we compared it with existing convolutional neural network(CNN)against the current mainstream data augmentation ***,to verify the algorithm’s applicability to Transformer networks,we designed an encoder-decoder network structure based on Transformer to assess the generalization of our proposed *** results demonstrate that,in the field of monocular depth estimation,our proposed method,Perpendicular-Cutdepth,outperforms traditional data *** the indoor dataset NYU,our method increases accuracy from0.900 to 0.907 and reduces the error rate from0.357 to *** the outdoor dataset KITTI,our method improves accuracy from 0.9638 to 0.9642 and decreases the error rate from 0.060 to 0.0598.

关键词： Perpendicular depth estimation data augmentation

A comprehensive review on semiconductor-based photocatalysts toward the degradation of persistent pesticides

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Nano research 2023年第5期16卷 6402-6443页

作者： Jing Zhu Min Liao Chen Zhao Mengmeng Liu Ali Han Chunna Zhu Yujia Sun Meng Zhao Sheng Ye Haiqun Cao College of Science&School of plant Protection Anhui Province Engineering Laboratory for Green Pesticide Development and ApplicationAnhui Province Key Laboratory of Crop Integrated Pest ManagementAnhui Agricultural UniversityHefei 230036China Shenyang National Laboratory for Materials Science Institute of Metal ResearchChinese Academy of SciencesShenyang 110016China

Pesticides refer to the chemicals to regulate plant growth and control pests used in ***,the extensive use of pesticides causes serious pollution that threatens the ecological environment and human *** degradation of pesticides has become a promising way to deal with pesticide *** this review,pesticides are classified according to the different targets and chemical *** recent developments on semiconductor-based photocatalysts including metal oxides,metal oxyhalides,carbon nitrides,metal sulfides were reviewed for degradation of ***,several modification strategies to improve the photocatalytic performance are described such as doping,heterojunction construction,defect engineering,with special emphasis on anchoring single atom ***,extensive efforts should be made to indepth understand the photodegradation mechanism by monitoring key *** perspectives on the key challenges and future directions of developing high-performance semiconductor-based photocatalysts for pesticide degradation are elaborated.

关键词： semiconductor photocatalysis degradation pesticide