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Static and dynamic evolution of CO adsorption onγ-U(100)surface with different levels of Mo doping using DFT and AIMD calculations

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Nuclear Science and Techniques 2023年第9期34卷 142-154页

作者： jun-wei li wei-Min Jia Chong liu Sha-Sha Lv Jin-Tao Wang Zheng-Cao li Key Lab of Advanced Materials(MOE) School of Materials Science and EngineeringTsinghua UniversityBeijing 100084China Xi’an Research Institute of High-Technology Xi’an 710025China Key Laboratory of Beam Technology(MOE) College of Nuclear Science and TechnologyBeijing Normal UniversityBeijing 100875China

Alloys of uranium and molybdenum are considered as the future of nuclear fuel and defense ***,surface corrosion is a fundamental problem in practical applications and *** this study,the static and dynamic evolution of carbon monoxide(CO)adsorption and dissociation onγ-U(100)surface with different Mo doping levels was investigated based on density functional theory and ab initio molecular *** the static calculation phase,parameters,such as adsorption energy,configuration,and Bader charge,were evaluated at all adsorption ***,the time-dependent behavior of CO molecule adsorption were investigated at the most favorable *** minimum energy paths for CO molecu-lar dissociation and atom migration were investigated using the transition state search *** results demonstrated that the CO on the uranium surface mainly manifests as chemical adsorption before dissociation of the CO *** CO molecule exhibited a tendency to rotate and tilt upright ***,it is difficult for CO adsorption on the surface in one of the configurations with CO molecule in vertical direction but oxygen(O)is closer to the *** charge illustrates that the charge transfers from slab atoms to the 2π*antibonding orbital of CO molecule and particularly occurs in carbon(C)*** time is less than 100 fs for the adsorptions that forms embryos with tilt upright in dynamics *** density of states elucidates that the overlapping hybridization of C and O 2p orbitals is mainly formed via the d orbitals of uranium and molybdenum(Mo)atoms in the dissociation and re-adsorption of CO *** conclusion,Mo doping of the surface can decelerate the adsorption and dissociation of CO molecules.A Mo-doped surface,created through ion injection,enhanced the resistance to uranium-induced surface corrosion.

关键词： Adsorption and dissociation Uranium CO molecule Density functional theory Ab initio molecular dynamics

Ureteral-artificial iliac artery fistula:A case report

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World Journal of Clinical Cases 2022年第34期10卷 12711-12716页

作者： Tao Feng Xing Zhao Lei Zhu wei Chen Yan-lin Gao jun-li wei Department of Urology Xingtai People's HospitalXingtai 054000Hebei ProvinceChina Department of Emergency Xingtai Pepole's HospitalXingtai 054000Hebei ProvinceChina Department of Radiology Xingtai People's HospitalXingtai 054000Hebei ProvinceChina

BACKGROUND Ureteral-iliac artery fistula is a rare disease resulting from the pathological connection between the ureter and iliac artery,with artificial iliac artery-ureteral fistula being *** artery ureteral fistula is challenging to diagnose,and the misdiagnosis and mortality rates are *** SUMMARY A case of artificial iliac artery ureteral fistula was reported in this *** patient was a 69-year-old male with paroxysmal painless *** artificial iliac artery ureteral fistula was diagnosed by *** hematuria was stopped after intravascular embolization,and no bleeding occurred after 6 months of *** Ureteral arterial fistula should be considered when inconspicuous hematuria with previous iliac vessels is encountered in addition to local ureteral surgery history.A rapid endovascular approach is recommended for fistula identification.

关键词： Artificial iliac artery Ureteral fistula Case report

Microbiome changes in esophageal cancer:implications for pathogenesis and prognosis

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Cancer Biology & Medicine 2024年第2期21卷 163-174页

作者： Yi li Bing wei Xia Xue Hongle li jun li Department of Molecular Pathology Clinical Pathology CenterAffiliated Cancer Hospital of Zhengzhou University and Henan Cancer HospitalZhengzhou 450003China Henan Key Laboratory of Molecular Pathology Zhengzhou 450003China Henan Key Laboratory of Helicobacter pylori&Microbiota and Gastrointestinal Cancer Marshall Medical Research CenterThe Fifth Affiliated Hospital of Zhengzhou UniversityZhengzhou 450052China

Esophageal cancer(EC)is an aggressive malignancy with a poor *** factors,including dietary habits,and antacid and antibiotic use,have been shown to influence the esophageal ***,enrichment and diversity of the esophageal microbiome can also impact its *** studies have revealed prevalent changes in the esophageal microbiome among patients with EC,thus suggesting the potential contribution of the esophageal microbiome to EC ***,distinct microbiome compositions have been observed in patients with different responses to radiotherapy and chemotherapy,indicating the role of the esophageal microbiome in modulating treatment *** this review,we have examined previous studies on the esophageal microbiome in healthy individuals and patients with EC or other esophageal diseases,with a focus on identifying microbial communities associated with EC pathogenesis and *** the role of the microbiome in EC may aid in early detection and optimized treatment strategies,ultimately leading to better outcomes for patients.

关键词： Esophageal cancer microbiome dysbiosis microenvironment carcinogenesis

Improving hydrogen storage thermodynamics and kinetics of Ce-Mg-Ni-based alloy by mechanical milling with TiF_(3)

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Journal of Magnesium and Alloys 2024年第4期12卷 1593-1607页

作者： Hongwei Shang wei Zhang Xin wei Yaqin li Zeming Yuan jun li Yanghuan Zhang School of Mechanical and Electrical Engineering Chuzhou UniversityChuzhou 239000China Department of Functional Material Research Central Iron and Steel Research InstituteNo.76 Xueyuannan RoadHaidian DistrictBeijing 100081China Key Laboratory of Integrated Exploitation of Bayan-Obo Multi-Metal Resources Inner Mongolia University of Science and TechnologyBaotou 014010China China Rare Earth New Material(weishan)Co. Ltd.Jining 277600China

Mg-based hydrides are too stable and the kinetics of hydrogen absorption and desorption is not *** efficient way to improve these shortcomings is to employ reactive ball milling to synthesize the nanocomposite materials of Mg and *** this experiment,TiF_(3)was selected as an additive,and the mechanical milling method was employed to prepare the experimental *** alloys used in this experiment were the as-cast Ce_(5)Mg_(85)Ni_(10),as-milled Ce_(5)Mg_(85)Ni_(10)and Ce_(5)Mg_(85)Ni_(10)+3 wt.%*** phase transformation,structural evolution,isothermal and non-isothermal hydrogenation and dehydrogenation performances of the alloys were inspected by XRD,SEM,TEM,Sievert apparatus,DSC and *** revealed that nanocrystalline appeared in the as-milled *** with the as-cast alloy,ball milling made the particle dimension and grain size decrease dramatically and the defect density increase *** addition of TiF_(3)made the surface of ball milling alloy particles markedly coarser and more *** milling and adding TiF_(3)distinctly improved the activation and kinetics of the ***,ball milling along with TiF_(3)can decrease the onset dehydrogenation temperature of Mg-based hydrides and slightly ameliorate their thermodynamics.

关键词： Mg-based hydrides TiF_(3) Ball milling Thermodynamics Kinetics

Heterobimetallic lanthanide tetrahedral cages:Synthesis,design and application for potential multimodal imaging contrast agent

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Journal of Rare Earths 2024年第2期42卷 278-285,I0002页

作者： Yongxiu li Feng Guo Siwei wei Duofu li jun Zhang Kai Xu Dongping li Department of Chemistry Nanchang UniversityNanchang330031China Key Laboratory of Functional Molecule Design and Interface Process Anhui Jianzhu UniversityHefei230601China Department of Otolaryngology Head and Neck SurgeryThe Second Affiliated Hospital of Nanchang UniversityNanchang330006China

The construction and functionalization of lanthanide-organic cages have been a research hotspot in coordination *** from the unique luminescent and magnetic properties of lanthanide ions,the potential applications of lanthanide-organic cages in biological imaging applications are promising,but only a few corresponding explorations have been *** rein,we introduced a series of lanthanide tetrahedral cages,(Eu_(n)Gd_(4-n)L_(4))(sol)_8(n=0,1,2,3 and 4,where L=(4,4',4"-tris(4,4,4-trifluoro-1,3-dioxobutyl)-triphenylamine,and sol=dimethyl sulfoxide and methanol),with potential applications in biological *** the good luminescent and magnetic properties of Eu^(3+) and Gd^(3+) ions,Eu_(4)L_(4) and Gd_(4)L_(4) complexes show a high luminescence quantum yield of 29% in DMSO and large longitudinal relaxivity(r_(1)) of 11.4(mmol/L)^(-1)/s at 0.5 T in water containing 1 vol% DMSO,*** heterobimetallic Eu-Gd complexes achieve a dual imaging mode by combining luminescent and magnetic centers in one *** the Gd:Eu ratio increases from 1:3 to 3:1,the r_(1) values increases from 5.33 to 8.64(mmoI/L)^(-1)/s,higher than that of commercial contrast agent Gd-DOTA(3.23(mmol/L)^(-1)/s).Owing to their low toxicity and good cell imaging ability toward ECA 109 cells,the selfassembled Eu-Gd heterobimetallic tetrahedral cages could be potential candidates for the multimodal imaging contrast agent.

关键词： Lanthanide organic cage Luminescence Cell imaging Contrast agents Rare earths

Fast charge transfer kinetics in Sv-ZnIn_(2)S_(4)/Sb_(2)S_(3)S-scheme heterojunction photocatalyst for enhanced photocatalytic hydrogen evolution

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Rare Metals 2024年第2期43卷 533-542页

作者： wei li Jia-jun li Zhi-Fei liu Hong-Yu Ma Peng-Fei Fang Rui Xiong Jian-Hong wei Key Laboratory of Artificial Micro-and Nano-Structures of Ministry of Education School of Physics and TechnologyWuhan UniversityWuhan430072China

Constructing a S-scheme heterojunction with tight interface contact and fast charge transfer is beneficial to improving the photocatalytic hydrogen evolution ***,a unique one-dimensional(1D)/two-dimensional(2D)S-scheme heterojunction containing 1D Sb_(2)S_(3) nanorods and 2D ZnIn_(2)S_(4) with affluent sulfur vacancies(denoted as Sv-ZnIn_(2)S_(4)@Sb_(2)S_(3)) was *** introduced sulfur vacancy can promote the effective adsorption of H+for the following interfacial hydrogen-evolution ***,the larger contact area and stronger electron interaction between Sb_(2)S_(3) and ZnIn_(2)S_(4) effectively inhibits the recombination of photo-generated electron–hole pairs and abridges the migration distance of *** a result,the optimal Sv-ZnIn_(2)S_(4)@Sb_(2)S_(3) sample achieves H_(2) evolution activity of 2741.3 mol·h^(−1)·g^(−1),which is 8.6 times that of pristine ZnIn_(2)S_(4) and 3.0 times that of the Sv-ZnIn_(2)S_(4) *** on the experimental result,the photo-reactivity S-scheme mechanism of hydrogen evolution from water splitting with Sv-ZnIn_(2)S_(4)@Sb_(2)S_(3) is *** work provides an effective method for developing S-scheme heterojunction composites of transition metal sulfide with high hydrogen evolution performance.

关键词： ZnIn_(2)S_(4) nanosheets S-scheme heterojunction Sulfur vacancy Charge transfer and separation Photocatalytic H_(2)evolution

Implications of T cell-mediated tumor killing genes for molecular heterogeneity and clinical stratification in lung adenocarcinoma

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Genes & Diseases 2024年第4期11卷 39-41页

作者： Tong Qiao Beining Yin jun liang li wei Department of Thoracic Surgery Henan Provincial People's HospitalZhengzhouHenan 450000China Reproductive Medicine Center The First Affiliated Hospital of Zhengzhou UniversityZhengzhouHenan 450052China Department of Breast Surgery Henan Provincial People's HospitalZhengzhouHenan 450000China

Due to the profound heterogeneity exhibited amongst patients with lung adenocarcinoma(LUAD),considerable variances in clinical efficacy emerge.1 For the aims of precision medicine,a clinical instrument to delineate distinct disease phenotypes and anticipate susceptibility to intervention is *** cytotoxicity mediated through T lymphocytes constitutes a pivotal mechanism of anti-tumoral immunity and the foundation for cancer immunotherapy.?Numerous genes regulating the sensitivity of tumor cells to killing mediated by T lymphocytes(GSTKKs)are conducive to satisfying the aforesaid medical necessity.

关键词： clinical mediated adenocarcinoma

The Q-index and Connectivity of Graphs

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Journal of the Operations Research Society of China 2024年第2期12卷 505-519页

作者： Peng-li Zhang li-Hua Feng wei-jun liu Xiao-Dong Zhang School of Mathematical Sciences MOE-LSCSHL-MACShanghai Jiao Tong UniversityShanghai 200240China School of Mathematics and Statistics Central South UniversityChangsha 410083HunanChina

A connected graph G is said to be k-connected if it has more than k vertices and remains connected whenever fewer than k vertices are *** this paper,for a connected graph G with sufficiently large order,we present a tight sufficient condition for G with fixed minimum degree to be k-connected based on the *** result can be viewed as a spectral counterpart of the corresponding Dirac-type condition.

关键词： Q-index Minimum degree k-connected

New insights into the deposition of natural gas hydrate on pipeline surfaces:A molecular dynamics simulation study

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Petroleum Science 2024年第1期21卷 694-704页

作者： jun Zhang Hai-Qiang Fu Mu-Zhi Guo Zhao Wang li-Wen li Qi Yin You-Guo Yan wei wei wei-Feng Han Jie Zhong School of Materials Science and Engineering China University of Petroleum(East China)Qingdao 266580ShandongChina School of Petroleum Engineering China University of Petroleum(East China)Qingdao 266580ShandongChina Department of Alternative Energy PetroChina Research Institute of Petroleum Exploration&DevelopmentLangfang 065007HebeiChina

Natural gas hydrate(NGH)can cause pipeline blockages during the transportation of oil and gas under high pressures and low *** hydrate adhesion on pipelines is viewed as an efficient way to prevent NGH *** studies suggested the water film can greatly increase hydrate adhesion in gas-dominant ***,by performing the molecular dynamics simulations,we find in water-dominant system,the water film plays different roles in hydrate deposition on Fe and its corrosion ***,due to the strong affinity of water on Fe surface,the deposited hydrate cannot convert the adsorbed water into hydrate,thus,a water film *** water affinities decrease(Fe>Fe_(2)O_(3)>FeO>Fe_(3)O_(4)),adsorbed water would convert to amorphous hydrate on Fe_(2)O_(3)and form the ordered hydrate on FeO and Fe_(3)O_(4)after hydrate *** absorbed water film converts to amorphous or to hydrate,the adhesion strength of hydrate continuously increases(Feliquid layer,the process of which becomes harder as liquid layer *** a result,contrary to gas-dominant system,the water film plays the weakening roles on hydrate adhesion in water-dominant ***,our results can help to better understand the hydrate deposition mechanisms on Fe and its corrosion surfaces and suggest hydrate deposition can be adjusted by changing water affinities on pipeline surfaces.

关键词： Deposition Natural gas hydrate Pipelines Water affinity Adhesion strength