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A deep learning interatomic potential suitable for simulating radiation damage in bulk tungsten

Tungsten 2024年第2期6卷 304-322页

作者： Chang-Jie Ding Ya-Wei lei Xiao-yang Wang Xiao-Lin Li Xiang-yan Li yan-Ge Zhang Yi-Chun Xu Chang-Song Liu Xue-Bang Wu Key Laboratory of Materials Physics Institute of Solid State PhysicsHFIPSChinese Academy of SciencesHefei 230031China Science Island University of Science and Technology of ChinaHefei 230026China Laboratory of Computational Physics Institute of Applied Physics and Computational MathematicsBeijing 100088China

So far, it has been a challenge for existing interatomic potentials to accurately describe a wide range of physical properties and maintain reasonable efficiency. In this work, we develop an interatomic potential for simulating radiation damage in body-centered cubic tungsten by employing deep potential, a neural network-based deep learning model for representing the potential energy surface. The resulting potential predicts a variety of physical properties consistent with first-principles calculations, including phonon spectrum, thermal expansion, generalized stacking fault energies, energetics of free surfaces, point defects, vacancy clusters, and prismatic dislocation loops. Specifically, we investigated the elasticity-related properties of prismatic dislocation loops, i.e., their dipole tensors, relaxation volumes, and elastic interaction energies. This potential is found to predict the maximal elastic interaction energy between two 1/2 loops better than previous potentials, with a relative error of only 7.6%. The predicted threshold displacement energies are in reasonable agreement with experimental results, with an average of 128 eV. The efficiency of the present potential is also comparable to the tabulated gaussian approximation potentials and modified embedded atom method potentials, meanwhile, can be further accelerated by graphical processing units. Extensive benchmark tests indicate that this potential has a relatively good balance between accuracy, transferability, and efficiency.

关键词： Machine learning Deep learning Interatomic potential Radiation damage Tungsten

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N-glycan biosignatures as a potential diagnostic biomarker for earlystage pancreatic cancer

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World Journal of Gastrointestinal Oncology 2024年第3期16卷 659-669页

作者： yan-Rong Wen Xia-Wen Lin Yu-Wen Zhou lei Xu Jun-Li Zhang Cui-Ying Chen Jian He Department of Nuclear Medicine Nanjing Drum Tower HospitalAffiliated Hospital of Medical SchoolNanjing UniversityNanjing 210008Jiangsu ProvinceChina Department of Research and Development Sysdiagno(Nanjing)Biotech Co.LtdNanjing 210008Jiangsu ProvinceChina

BACKGROUND Pancreatic ductal adenocarcinoma(PDAC)has a poor prognosis,with a 5-year survival rate of less than 10%,owing to its late-stage *** detection of pancreatic cancer(PC)can significantly increase survival *** To identify the serum biomarker signatures associated with early-stage PDAC by serum N-glycan *** An extensive patient cohort was used to determine a biomarker signature,in-cluding patients with PDAC that was well-defined at an early stage(stages I and II).The biomarker signature was derived from a case-control study using a case-cohort design consisting of 29 patients with stage I,22 with stage II,4 with stage III,16 with stage IV PDAC,and 88 *** used multiparametric analysis to identify early-stage PDAC N-glycan signatures and developed an N-glycan sig-nature-based diagnosis model called the“Glyco-model”.RESULTS The biomarker signature was created to discriminate samples derived from patients with PC from those of controls,with a receiver operating characteristic area under the curve of *** addition,the biomarker signature combined with cancer antigen 19-9 could discriminate patients with PDAC from controls,with a receiver operating characteristic area under the curve of ***-model demonstrated favorable diagnostic performance in all stages of *** diagnostic sensitivity for stage I PDAC was 89.66%.Core Tip:This study employed a patient cohort to investigate the N-glycan signature of early-stage pancreatic cancer(PC).Serum N-glycans analysis was conducted to identify the serum biomarker signature associated with early-stage pancreatic ductal adenocarcinoma(PDAC),resulting in the identification of nine early-stage PDAC N-glycan ***,utilizing these biosignatures,a diagnostic model named the“Glyco-model”was developed,demonstrating promising diagnostic performance across all stages of *** study revealed that the diagnostic sensitivity for stage I PDAC was determined to be 89.66%.Co

关键词： Glycomics N-glycans Biomarkers Pancreatic cancer Predictive modeling

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Mechanistic investigation on Ag-Cu_(2)O in electrocatalytic CO_(2) to CH_(4) by in situ/operando spectroscopic and theoretical analysis

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Journal of Energy Chemistry 2024年第1期88卷 521-531,I0012页

作者： Min Sun Luxiao Zhang Fuli Tian Jiaxin Li yanqiu lei Heng Zhang Lifeng Han Zhihua Guo Yonghui Gao Fenrong Liu yan Wang Luhui Wang Shanghong Zeng School of Chemistry and Chemical Engineering Inner Mongolia UniversityHohhot 010021Inner MongoliaChina Key Laboratory of Medicinal and Edible Plants Resources of Hainan Province Hainan Vocational University of Science and TechnologyHaikou 571126HainanChina State Key Laboratory of Baiyunobo Rare Earth Resource Research and Comprehensive Utilization Baotou Research Institute of Rare EarthsBaotou 014030Inner MongoliaChina Zhejiang Key Laboratory of Petrochemical Environmental Pollution Control Zhejiang Ocean UniversityZhoushan 316022ZhejiangChina

Silver-copper electrocatalysts have demonstrated effectively catalytic performance in electroreduction CO_(2) toward CH_(4),yet a revealing insight into the reaction pathway and mechanism has remained ***,we construct chemically bonded Ag-Cu_(2)O boundaries,in which the complete reduction of Cu_(2)O to Cu has been strongly impeded owing to the presence of surface Ag *** interfacial confinement effect helps to maintain Cu^(+)sites at the Ag-Cu_(2)O *** in situ/operando spectroscopy and theoretical simulations,it is revealed that CO_(2) is enriched at the Ag-Cu_(2)O boundaries due to the enhanced physisorption and chemisorption to CO_(2),activating CO_(2) to form the stable intermediate^(*)*** boundaries between Ag shell and the Cu_(2)O mediate local^(*)CO coverage and promote^(*)CHO intermediate formation,consequently facilitating CO_(2)-to-CH_(4) *** work not only reveals the structure-activity relationships but also offers insights into the reaction mechanism on Ag-Cu catalysts for efficient electrocatalytic CO_(2) reduction.

关键词： Ag shell Interfacial confinement effect Cu~+ Local*CO coverage CO_(2)reduction

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Universal paradigm of ternary metacomposites with tunable epsilon-negative and epsilon-near-zero response for perfect electromagnetic shielding

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Rare Metals 2024年第2期43卷 796-809页

作者： Yun-Peng Qu Yun-lei Zhou yang Luo Yao Liu Jun-Fei Ding yan-Li Chen Xiu Gong Jing-Liang yang Qiong Peng Xiao-Si Qi College of Physics Guizhou UniversityGuiyang550025China Hangzhou Institute of Technology Xidian UniversityHangzhou311231China Department of Materials ETH Zurich8093ZurichSwitzerland Key Laboratory for Liquid-Solid Structural Evolution and Processing of Materials(Ministry of Education) Shandong UniversityJinan250061China

CaCu_(3)Ti_(4)O_(12)(CCTO)ceramic nanocomposites incorporating graphene–carbon black(GRCB)fillers were fabricated by spark plasma sintering *** percolative effects of conductive GRCB fillers on dielectric response of GRCB/CCTO ternary metacomposites were systematically *** weakly real permittivity(ε′)-negative response(ε′~−1×10^(2))was achieved which originated from weakly low-frequency plasmonic state of free carriers within constructed GRCB *** enhancing three-dimensional GRCB network,the plasma frequency of metacomposites increased while the damping factor ***,theε′-negative values of metacomposites were tuned from−10^(2) to−10^(4) orders of magnitude andε′-near-zero(ENZ)frequencies from~142 to~340 MHz which substantially benefited from the moderate carrier concentration of GRCB dual *** Drude model and equivalent circuit models were adopted to demonstrate dielectric and electrical *** obtained metacomposites show strong EM shielding effect along with enhanced plasmonic oscillation and even better achieving perfect EM shielding effect in ENZ *** work achieves the tunableε′-negative andε′-near-zero response and more importantly clarifies its regulation mechanism in ceramic-based ternary metacomposites,which opens up the possibility of designing high-performance EM shielding materials based on metacomposites.

关键词： Metacomposites Ceramic matrix composites Negative permittivity Epsilon-near-zero Electromagnetic shielding

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Microplastic exposure disturbs sleep structure,reduces lifespan,and decreases ovary size in Drosophila melanogaster

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Zoological Research 2024年第4期45卷 805-820页

作者： Wei yan Zi-Jie Li Zi-Yi Lin Shu-Qin Ji William Ka Fai Tse Zhi-Qiang Meng Chang Liu lei Li Shenzhen-Hong Kong Institute of Brain Science Shenzhen Institute of Advanced TechnologyChinese Academy of SciencesShenzhenGuangdong 518000China CAS Key Laboratory of Brain Connectome and Manipulation the Brain Cognition and Brain Disease InstituteShenzhen Institute of Advanced TechnologyChinese Academy of SciencesShenzhenGuangdong 518000China Laboratory of Developmental Disorders and Toxicology Center for Promotion of International Education and ResearchFaculty of AgricultureKyushu UniversityFukuokaFukuoka 819-0395Japan Shenzhen Key Laboratory of Drug Addiction the Brain Cognition and Brain Disease InstituteShenzhen Institute of Advanced TechnologyChinese Academy of SciencesShenzhenGuangdong 518000China Guangdong Provincial Key Laboratory of Brain Connectome and Behavior Brain Cognition and Brain Disease InstituteShenzhen Institute of Advanced TechnologyChinese Academy of SciencesShenzhenGuangdong 518000China

The organ-specific toxicity resulting from microplastic(MP)exposure has been extensively explored,particularly concerning the gut,liver,testis,and ***,under natural conditions,these effects are not restricted to specific organs or *** whether MP exposure presents a systemic threat to an entire organism,impacting factors such as lifespan,sleep,and fecundity,is *** this study,we investigated the effects of dietary exposure to two different doses of MPs(1–5μm)using the terrestrial model organism Drosophila *** indicated that the particles caused gut damage and remained within the digestive *** MP exposure significantly shortened the lifespan of adult *** short-term exposure disrupted sleep patterns,increasing the length of daytime sleep ***,one week of MP exposure reduced ovary size,with a trend towards decreased egg-laying in mated *** MPs did not penetrate the brain or ovaries,transcriptome analysis revealed altered gene expression in these *** the ovary,Gene Ontology(GO)analysis indicated genotoxic effects impacting inflammation,circadian regulation,and metabolic processes,with significant impacts on extracellular structure-related *** the brain,GO analysis identified changes in pathways associated with proteolysis and carbohydrate ***,this study provides compelling evidence of the systemic negative effects of MP exposure,highlighting the urgent need to address and mitigate environmental MP pollution.

关键词： Microplastics Sleep Lifespan Reproduction Risk assessment Drosophila melanogaster

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Exosomes derived from microglia overexpressing miR-124-3p alleviate neuronal endoplasmic reticulum stress damage after repetitive mild traumatic brain injury

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Neural Regeneration Research 2024年第9期19卷 2010-2018页

作者： yan Wang Dai Li Lan Zhang Zhenyu Yin Zhaoli Han Xintong Ge Meimei Li Jing Zhao Shishuang Zhang yan Zuo Xiangyang Xiong Han Gao Qiang Liu Fanglian Chen Ping lei Department of Geriatrics Tianjin Medical University General HospitalTianjinChina Tianjin Geriatrics Institute Tianjin Medical University General HospitalTianjinChina Tianjin Neurological Institute Tianjin Medical University General HospitalTianjinChina

We previously reported that miR-124-3p is markedly upregulated in microglia-derived exosomes following repetitive mild traumatic brain ***,its impact on neuronal endoplasmic reticulum stress following repetitive mild traumatic brain injury remains *** this study,we first used an HT22 scratch injury model to mimic traumatic brain injury,then co-cultured the HT22 cells with BV2 microglia expressing high levels of *** found that exosomes containing high levels of miR-124-3p attenuated apoptosis and endoplasmic reticulum ***,luciferase reporter assay analysis confirmed that miR-124-3p bound specifically to the endoplasmic reticulum stress-related protein IRE1α,while an IRE1αfunctional salvage experiment confirmed that miR-124-3p targeted IRE1αand reduced its expression,thereby inhibiting endoplasmic reticulum stress in injured ***,we delivered microglia-derived exosomes containing miR-124-3p intranasally to a mouse model of repetitive mild traumatic brain injury and found that endoplasmic reticulum stress and apoptosis levels in hippocampal neurons were significantly *** findings suggest that,after repetitive mild traumatic brain injury,miR-124-3 can be transferred from microglia-derived exosomes to injured neurons,where it exerts a neuroprotective effect by inhibiting endoplasmic reticulum ***,microglia-derived exosomes containing miR-124-3p may represent a novel therapeutic strategy for repetitive mild traumatic brain injury.

关键词： apoptosis C/EBP homologous protein endoplasmic reticulum stress exosome inositol-requiring enzyme 1α microglia miR-124-3p neuron repetitive mild traumatic brain injury X-box binding protein 1

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Clinical study of chemotherapy-related cognitive impairment in patients with non-Hodgkin lymphoma

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World Journal of Psychiatry 2024年第7期14卷 1062-1067页

作者： Qiang-Li Wang Hai-yan Xu Yi Wang Yin-Ling Wang Pei-Nan Lin Zhong-lei Chen Department of Oncology and Hematology Suzhou Kowloon HospitalShanghai Jiao Tong University School of MedicineSuzhou 215000Jiangsu ProvinceChina

BACKGROUND Chemotherapy for malignant tumors can cause brain changes and cognitive impairment,leading to chemotherapy-induced cognitive impairment(CICI).Current research on CICI has focused on breast cancer and Hodgkin’s *** patients with non-Hodgkin’s lymphoma(NHL)undergoing chemo-therapy have cognitive impairment has not been fully *** have cognitive impairment has not been fully *** To investigate whether NHL patients undergoing chemotherapy had cognitive *** The study included 100 NHL patients who were required to complete a compre-hensive psychological scale including the Brief Psychiatric Examination Scale(MMSE)at two time points:before chemotherapy and within 2 wk of two chemo-therapy courses.A language proficiency test(VFT),Symbol Number Pattern Test(SDMT),Clock Drawing Test(CDT),Abbreviated Daily Cognition Scale(ECog-12),Prospective and Retrospective Memory Questionnaire,and Karnofsky Perfor-mance Status were used to assess cognitive changes before and after *** The VFT scores for before treatment(BT)and after treatment(AT)groups were 45.20±15.62,and 42.30±17.53,respectively(t-2.16,P<0.05).The CDT scores were 8(3.5-9.25)for BT and 7(2.5-9)for AT groups(Z-2.1,P<0.05).Retrospective memory scores were 13.5(9-17)for BT and 15(13-18)for AT(Z-3.7,P<0.01).The prospective memory scores were 12.63±3.61 for BT and 14.43±4.32 for AT groups(t-4.97,P<0.01).The ECog-12 scores were 1.71(1.25-2.08)for BT and 1.79(1.42-2.08)for AT groups(Z-2.84,P<0.01).The SDMT and MMSE values did not show a significant difference between BT and AT *** Compared to the AT group,the BT group showed impaired language,memory,and subjective cognition,but objec-tive cognition and execution were not significantly affected.

关键词： Non-Hodgkin’s lymphoma Hodgkin lymphoma Lymphoma cognitive impairment Chemotherapy-related cogni-tive impairment Clinical study

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The Maximum and Minimum Value of Exponential RandićIndices of Quasi-Tree Graph

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Journal of Applied Mathematics and Physics 2024年第5期12卷 1804-1818页

作者： lei Qiu Xijie Ruan yan Zhu School of Mathematics East China University of Science and Technology Shanghai China

The exponential Randić index has important applications in the fields of biology and chemistry. The exponential Randić index of a graph G is defined as the sum of the weights e 1 d( u )d( v ) of all edges uv of G, where d( u ) denotes the degree of a vertex u in G. The paper mainly provides the upper and lower bounds of the exponential Randić index in quasi-tree graphs, and characterizes the extremal graphs when the bounds are achieved.

关键词： Exponential Randić Index Quasi-Tree Graph Extremal Value Extremal Graphs

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Near-infrared organic lasers with ultra-broad emission bands by simultaneously harnessing four-level and six-level systems

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Chinese Chemical Letters 2024年第8期35卷 288-293页

作者： lei Wang Jun-Jie Wu Chang-Cun yan Wan-Ying yang Zong-Lu Che Xin-Yu Xia Xue-Dong Wang Liang-Sheng Liao Jiangsu Key Laboratory for Carbon-Based Functional Materials&Devices Institute of Functional Nano&Soft Materials(FUNSOM)Soochow UniversitySuzhou 215123China Jiangsu Engineering Laboratory of Novel Functional Polymeric Materials College of ChemistryChemical Engineering and Materials ScienceSoochow UniversitySuzhou 215123China Macao Institute of Materials Science and Engineering Macao University of Science and TechnologyMacao SAR 999078China

Organic lasers with broad emission bands in near-infrared(NIR)region are crucial for their applications in laser communication,night-vision as well as bioimaging owing to the abundance of selectable lasing ***,for most organic gain materials,gain regions are limited in a small wavelength range because of the fixed energy level ***,we design a strategy to realize NIR organic lasers with broad emission bands based on tunable energy level systems induced by cascaded excited-state intramolecular proton transfer(ESIPT).A novel gain material named DHNN was developed,which can undergo a cascaded double-ESIPT process supporting four-level and six-level systems *** doping DHNN into polystyrene microspheres,NIR lasers with tunable emission bands can be achieved based on the careful modulation of ***,organic lasers with an ultra-broad emission band ranging from 700 nm to 900 nm was successfully achieved by harnessing four-level and six-level systems simultaneously.

关键词： Excited-state intramolecular proton transfer Organic solid-state laser Wide gain interval Near-infrared emission Molecular design

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Injectable Nanorobot-Hydrogel Superstructure for Hemostasis and Anticancer Therapy of Spinal Metastasis

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Nano-Micro Letters 2024年第12期16卷 59-80页

作者： Qing Chen Miao yan Annan Hu Bing Liang Hongwei Lu lei Zhou Yiqun Ma Chao Jia Dihan Su Biao Kong Wei Hong Libo Jiang Jian Dong Department of Orthopaedic Surgery Zhongshan HospitalFudan UniversityShanghai 200032People’s Republic of China Department of Chemistry Fudan UniversityShanghai 200438People’s Republic of China Department of Surgery Yong Loo Lin School of MedicineNational University of Singapore1E Kent Ridge RoadSingapore 119228Singapore Department of Geriatrics and Gerontology Huadong HospitalFudan UniversityShanghai 200438People’s Republic of China State Key Laboratory of Molecular Engineering of Polymers Fudan UniversityShanghai 200438People’s Republic of China Department of Orthopaedic Surgery Zhongshan Hospital Wusong Branch Fudan UniversityShanghai 200940People’s Republic of China

Surgery remains the standard treatment for spinal ***,uncontrolled intraoperative bleeding poses a significant challenge for adequate surgical resection and compromises surgical *** this study,we develop a thrombin(Thr)-loaded nanorobothydrogel hybrid superstructure by incorporating nanorobots into regenerated silk fibroin nanofibril *** superstructure with superior thixotropic properties is injected percutaneously and dispersed into the spinal metastasis of hepatocellular carcinoma(HCC)with easy bleeding characteristics,before spinal surgery in a mouse *** near-infrared irradiation,the self-motile nanorobots penetrate into the deep spinal tumor,releasing Thr in a controlled ***-induced thrombosis effectively blocks the tumor vasculature and reduces bleeding,inhibiting tumor growth and postoperative recurrence with Au nanorod-mediated photothermal *** minimally invasive treatment platform provides a novel preoperative therapeutic strategy for HCC spinal metastasis effectively controlling intraoperative bleeding and tumor growth,with potentially reduced surgical complications and enhanced operative outcomes.

关键词： Silk fibroin Nanofibril hydrogels Nanorobots Thrombin Spinal metastasis

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