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surrogate modeling for unsaturated infiltration via the physics and equality-constrained artificial neural networks

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Journal of Rock Mechanics and Geotechnical Engineering 2024年第6期16卷 2282-2295页

作者： Peng lan Jingjing su Sheng Zhang School of Civil Engineering Central South UniversityChangsha410075China Discipline of Civil Surveying and Environmental EngineeringPriority Research Centre for Geotechnical Science and EngineeringThe University of NewcastleCallaghanNSW2308Australia Qinghai University Qinghai810016China

Machine learning(ML)provides a new surrogate method for investigating groundwater flow dynamics in unsaturated *** pure data-driven methods(*** neural network,DNN)can provide rapid predictions,but they do require sufficient on-site data for accurate training,and lack interpretability to the physical processes within the *** this paper,we provide a physics and equalityconstrained artificial neural network(PECANN),to derive unsaturated infiltration solutions with a small amount of initial and boundary *** takes the physics-informed neural network(PINN)as a foundation,encodes the unsaturated infiltration physical laws(*** equation,RE)into the loss function,and uses the augmented Lagrangian method to constrain the learning process of the solutions of RE by adding stronger penalty for the initial and boundary *** unsaturated infiltration cases are designed to test the training performance of PECANN,***-dimensional(1D)steady-state unsaturated infiltration,1D transient-state infiltration,two-dimensional(2D)transient-state infiltration,and 1D coupled unsaturated infiltration and *** predicted results of PECANN are compared with the finite difference solutions or analytical *** results indicate that PECANN can accurately capture the variations of pressure head during the unsaturated infiltration,and present higher precision and robustness than DNN and *** is also revealed that PECANN can achieve the same accuracy as the finite difference method with fewer initial and boundary training ***,we investigate the effect of the hyperparameters of PECANN on solving RE *** provides an effective tool for simulating unsaturated infiltration.

关键词： Richards equation(RE) Unsaturated infiltration Data-driven solutions Numerical modeling Machine learning(ML)

Theoretical design of polyazole based ligands for the separation of Am(Ⅲ)/Eu(Ⅲ)

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Chinese Chemical Letters 2024年第8期35卷 406-412页

作者： Lingling su Qunyan Wu Congzhi Wang Jianhui lan Weiqun Shi School of Nuclear Science and Technology University of South ChinaHengyang 421001China Laboratory of Nuclear Energy Chemistry Institute of High Energy PhysicsChinese Academy of SciencesBeijing 100049China

The extraction of radioactive minor actinides(An(Ⅲ))from lanthanides(Ln(Ⅲ))is an extremely impor-tant step in nuclear waste *** ligands with high-performance actinide-selectivity re-mains an essential *** works have reported that some polyazole based ligands exhibit good An(Ⅲ)/Ln(Ⅲ)separation ***,we first evaluated the effects of different polyazole side chains on the Am(Ⅲ)/Eu(Ⅲ)selectivity by exploring three pyridine-derived polyazole ligands L^(1),L^(2)and L^(3)with 1,2,4-triazole,1,2,3-triazole,and pyrazole side chains,respectively,using scalar relativistic theoretical *** coordination structures,bonding properties and thermodynamic behaviors of AmL(NO_(3))_(3)and EuL(NO_(3))_(3)complexes were investigated,which clarifies that the side chains do affect the electronic structure of ligand and its selectivity for Am(Ⅲ)/Eu(Ⅲ)***,L^(1)with 1,2,4-triazole side chains exhibited the highest selectivity for Am(Ⅲ)over Eu(Ⅲ)while the lowest complexation ability for metal ions among the three pyridine-derived polyazole ***,we designed a new ligand L^(4)con-taining 1,2,4-triazole side chains and a preorganized phenanthroline ***,such a new ligand was verified to show stronger complexation ability and higher selectivity for Am(Ⅲ)/Eu(Ⅲ)ions than L^(1).This work clarifies the complexation nature of polyazole based ligands with Am(Ⅲ)/Eu(Ⅲ)ions and provides design strategies for highly efficient polyazole based ligands for An(Ⅲ)/Ln(Ⅲ)separation.

关键词： Solvent extraction Am(Ⅲ)/Eu(Ⅲ)separation Polyazole based ligands Design strategy Density functional theory

Plasma metabolites and risk of myocardial infarction:a bidirectional Mendelian randomization study

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Journal of Geriatric Cardiology 2024年第2期21卷 219-231页

作者： Dong-Hua LI Qiang WU Jing-Sheng lan Shuo CHEN You-Yi HUANG lan-Jin WU Zhi-Qing QIN Ying HUANG Wan-Zhong HUANG Ting ZENG Xin HAO Hua-Bin su Qiang su Department of Cardiovascular Medicine Minzu Hospital of Guangxi Zhuang Autonomous RegionGuangxiChina Senior Department of Cardiology the Sixth Medical CenterChinese PLA General HospitalBeijingChina Library of Graduate School Chinese PLA General HospitalBeijingChina Department of Cardiology Jiangbin Hospital of Guangxi Zhuang Autonomous RegionGuangxiChina Health Management Institute the Second Medical CenterChinese PLA General HospitalBeijingChina

BACKGROUND Myocardial infarction(MI)is a critical cardiovascular event with multifaceted etiology,involving several genetic and environmental *** is essential to understand the function of plasma metabolites in the development of MI and unravel its complex *** This study employed a bidirectional Mendelian randomization(MR)approach to investigate the causal relationships between plasma metabolites and MI *** used genetic instruments as proxies for plasma metabolites and MI and conducted MR analyses in both directions to assess the impact of metabolites on MI risk and vice *** addition,the large-scale genome-wide association studies datasets was used to identify genetic variants associated with plasma metabolite(1400 metabolites)and MI(20,917 individuals with MI and 440,906 individuals without MI)*** variance weighted was the primary method for estimating causal *** estimates are expressed as beta coefficients or odds ratio(OR)with 95%*** We identified 14 plasma metabolites associated with the occurrence of MI(P<0.05),among which 8 plasma metabolites[propionylglycine levels(OR=0.922,95%CI:0.881–0.965,P<0.001),gamma-glutamylglycine levels(OR=0.903,95%CI:0.861–0.948,P<0.001),hexadecanedioate(C16-DC)levels(OR=0.941,95%CI:0.911–0.973,P<0.001),pentose acid levels(OR=0.923,95%CI:0.877–0.972,P=0.002),X-24546 levels(OR=0.936,95%CI:0.902–0.971,P<0.001),glycine levels(OR=0.936,95%CI:0.909–0.964,P<0.001),glycine to serine ratio(OR=0.930,95%CI:0.888–0.974,P=0.002),and mannose to trans-4-hydroxyproline ratio(OR=0.912,95%CI:0.869–0.958,P<0.001)]were correlated with a decreased risk of MI,whereas the remaining 6 plasma metabolites[1-palmitoyl-2-arachidonoyl-GPE(16:0/20:4)levels(OR=1.051,95%CI:1.018–1.084,P=0.002),behenoyl dihydrosphingomyelin(d18:0/22:0)levels(OR=1.076,95%CI:1.027–1.128,P=0.002),1-stearoyl-2-docosahexaenoyl-GPE(18:0/22:6)levels(OR=1.067,95%CI:1.027–1.109,P=0.001),alpha-ketobutyrate levels(OR=1.108,95%

关键词： infarction alterations diagnosis

Evolution exploration and structure prediction of Keggin-type group IVB metal-oxo clusters

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Chinese Chemical Letters 2024年第5期35卷 487-492页

作者： Run-Han Li Tian-Yi Dang Wei Guan Jiang Liu Ya-Qian lan Zhong-Min su School of Chemistry South China Normal UniversityGuangzhou 510006China Institute of Functional Material Chemistry Faculty of ChemistryNortheast Normal UniversityChangchun 130024China Institute of Theoretical Chemistry Jilin UniversityChangchun 130023China

The fascinating chemical structure and broad application prospect of Keggin-type polyoxometalates(POMs)have attracted many chemists to explore and discover *** the traditional Keggin,larger metal atomic radius,higher metal coordinated numbers,lower metal valence states and other features allow the group IVB metal-based Keggin(IVB-Keggin)more space and unknown in terms of structure and ***,density functional theory(DFT)calculations were performed to explore the influences including cores,shells,caps,and terminal ligands,et *** IVB-Keggin,and analyze the possibility of novel structure *** the perspective of multi-layer onion-like clusters,molecular energy level,host-guest interaction energy,surface charge and covalent bond polarity can be further adjusted to achieve the oriented design of functional *** insights are expected to provide theoretical support for experimental synthesis,opening a new perspective to understand the growth of Keggin.

关键词： Keggin Metal-oxo clusters Group IVB Onion pattern DFT

Evolutionary mechanism and frequency response of graphite electrode at extreme temperatures

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Nano Research 2024年第8期17卷 7283-7289页

作者： Shanpeng Pei Zhiyong Zhang Xiuli Zhang Yan Liu Xiang Han Linshan Luo Pengfei su Chaofei lan Wei Huang Ziqi Zhang Ming-Sheng Wang Songyan Chen Department of Physics Xiamen UniversityXiamen 361005China Shandong Electric Power Engineering Consulting Institute Corporation Jinan 250031China State Key Lab of Physical Chemistry of Solid surfaces College of MaterialsXiamen UniversityXiamen 361005China School of Semiconductor Science and Technology South China Normal UniversityFoshan 528225China College of Materials Science and Engineering Nanjing Forestry UniversityNanjing 210037China National Key Laboratory of Integrated Circuits and Microsystems Chongqing 400000China

The battery management system is employed to monitor the external temperature of the lithium-ion battery in order to detect any potential ***,this outside–in detection method often suffers from a lag and is therefore unable to accurately predict the battery’s real-time ***,an inside–out frequency response approach is used to accurately monitor the battery’s state at various temperatures in real-time and correlate it with the solid electrolyte interphase(SEI)evolution of the graphite *** SEI evolution at temperatures of−15,25,60,and 90℃exhibits certain regular characteristics with temperature *** a temperature of−15℃,the Li^(+)-solvent interaction of lithium-ion slowed down,resulting in a significant reduction in *** 25℃,a LiF-rich inorganic SEI was identified as forming,which facilitated lithium-ion ***,high temperatures would induce decomposition of lithium hexafluorophosphate(LiPF_(6))and lithium-ion *** the extreme temperature of 90℃,the SEI would be organic-rich,and Li_(x)P_(y)F_(z),a decomposition product of lithium salts,was further oxidized to Li_(x)PO_(y)F_(z),which led to a surge in the charge-transfer resistance at SEI(R_(sei))and a reduction in Coulombic efficiency(CE).This changing relationship can be recorded in real time from the inside out by electrochemical impedance spectroscopy(EIS)*** provides a new theoretical basis for the structural evolution of lithium-ion batteries and the regular characterization of EIS.

关键词： graphite electrode solid electrolyte interphase(SEI)film extreme temperatures frequency response evolutionary mechanism

Design and synthesis of polyoxovanadate-based framework for efficient dye degradation

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Tungsten 2024年第2期6卷 447-453页

作者： Qing lan su-Juan Jin Zheng Wang Xu-Yang Li Yan Xiong Zhuo-Cheng Wang Shan-Shan Liu Zhi-Ming Zhang Qiang Zhao Engineering Technology Research Center of Henan Province for Solar Catalysis School of Chemical and Pharmaceutical EngineeringNanyang Normal UniversityNanyang 473061China Institute of New Energy Materials&Low Carbon Technology Tianjin University of TechnologyTianjin 300384China

A new polyoxovanadate-based framework material[Cu(en)_(2)]_(4)V_(18)O_(42)(H_(2)O)·6H_(2)O(1)was designed and synthesized by hydrothermal reaction of NaVO_(3),Cu(NO_(3))_(2)·6H_(2)O and 1,2-diaminoethane(en)via carefully adjusting the pH value of the reaction *** structure of the title compound has been determined by single-crystal X-ray diff raction analysis,thermogravimetric analysis,infrared spectra and elemental *** structural analysis demonstrate the three-dimensional(3D)framework structure of compound 1,which was composed of the[V_(18)O_(42)(H_(2)O)]_(8)−({V_(18)O_(42)(H_(2)O)})anions linked by the Cu^(2+)*** 1 represents the fi rst 3D framework based on{V_(18)O_(42)(H_(2)O)}polyoxoanions and copper ***-driven degradation of residual organic pollutants in industrial wastewater is still a major problem for human *** experiments reveal that compound 1 possesses of excellent photocatalytic activity for the degradation of methylene blue and rhodamine B.

关键词： Polyoxovanadate Framework Polyoxovanadate-based framework Photocatalytic Organic pollutants

Cu nanowire array with designed interphases enabling high performance Si anode toward flexible lithium-ion battery

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Nano Research 2024年第3期17卷 1516-1524页

作者： Pengfei su Ziqi Zhang Linshan Luo Zhiyong Zhang Chaofei lan Yahui Li Shaowen Xu Shanpeng Pei Guangyang Lin Cheng Li Xiang Han Wei Huang Songyan Chen Fujian Provincial Key Laboratory of Semiconductors and Applications Collaborative Innovation Center for Optoelectronic Semiconductors and Efficient DevicesDepartment of PhysicsXiamen UniversityXiamen 361005China College of Materials Science and Engineering Nanjing Forestry UniversityNanjing 210037China Science and Technology on Analog Integrated Circuit Laboratory Chongqing 400060China Shandong Electric Power Engineering Consulting Institute Co. Ltd.Jinan 250013China

To meet the growing demand for wearable smart electronic devices,the development of flexible lithium-ion batteries(LIBs)is *** is an ideal candidate for the anode material of flexible lithium-ion batteries due to its high specific capacity,low working potential,and earth *** largest challenge in developing a flexible silicon anode is how to maintain structural integrity and ensure stable electrochemical reactions during external *** this work,we propose a novel design for fabricating core–shell electrodes based on a copper nanowire(CuNW)array core and magnetron sputtered Si/C *** nanowire array structure has characteristics of bending under longitudinal stress and twisting under transverse stress,which helps to maintain the mechanical stability of the structure during electrode bending and *** low-temperature annealing generates a small amount of Cu3Si alloy,which enhances the connection strength between Si and the conductive network and solves the poor conductivity problem of Si,which is known as a semiconductor *** unique configuration design of CuNW@Si@C-400℃ leads to stable long cycle performance of 1109 mAh∙g^(-1) after 1000 cycles and excellent rate performance of 500 mAh∙g^(-1) at a current density of 10 A∙g^(-1).Furthermore,the CuNW@Si@C-400℃||LiFePO_(4)(LFP)full battery demonstrates excellent flexibility,with a capacity retention of more than 96%after 100 *** study provides a promising strategy for the development of flexible lithium-ion batteries.

关键词： flexible lithium-ion battery silicon anode magnetron sputtering core–shell electrode Cu nanowire array

Absorbed Bioactive Compounds Replicate GuanxinⅡ-Induced Endothelium-Associated in/ex vivo Vasodilation

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Chinese Journal of Integrative Medicine 2024年第5期30卷 387-397页

作者： XU Min LIU Hao su Meng-qing LI lan YU Ai-ling CHEN Ken HUANG Yun-ke ZHAO Qiu-long HUANG Wen-ya HUANG Xi Institute of Traditional Chinese Medicine Related Comorbid Depression Nanjing University of Chinese MedicineNanjing 210029China Department of Gynecology Women's HospitalZhejiang University School of MedicineHangzhou 310053China

Objective:To develop an interference-free and rapid method to elucidate GuanxinⅡ(GXⅡ)'s representative vasodilator absorbed bioactive compounds(ABCs)among enormous ***:The contents of ferulic acid,tanshinol,and hydroxysafflor yellow A(FTA)in GXⅡ/rat serum after the oral administration of GXⅡ(30 g/kg)were detected using ultra-performance liquid chromatography-mass *** 18 rats were randomly assigned to the control group(0.9%normal saline),GXⅡ(30 g/kg)and FTA(5,28 and 77 mg/kg)by random number table *** coronary flow velocity-time integral(VTI),i.e.,coronary flow or coronary flow-mediated dilation(CFMD),and endothelium-intact vascular tension of isolated aortic rings were *** 12 h of exposure to blank medium or 0.5 mmol/L H_(2)O_(2),endothelial cells(ECs)were treated with post-dose GXⅡof supernatant from deproteinized serum(PGSDS,300μL PGSDS per 1 m L of culture medium)or FTA(237,1539,and 1510 mg/m L)for 10 min as control,H_(2)O_(2),PGSDS and FTA *** oxide(NO),vascular endothelial growth factor(VEGF),endothelin-1(ET-1),superoxide dismutase(SOD),malondialdehyde(MDA)and phosphorylated phosphoinositide 3 kinase(p-PI3K),phosphorylated protein kinase B(p-AKT),phosphorylated endothelial nitric oxide synthase(p-e NOS)were *** was developed as a GXⅡproxy of ex vivo herbal crude ***:PGSDS effectively eliminates false responses caused by crude GXⅡ*** doses equaled the contents in GXⅡ/its post-dose serum,FTA accounted for 98.17%of GXⅡ-added CFMD and 92.99%of PGSDS-reduced vascular *** ECs,FTA/PGSDS was found to have significant antioxidant(lower MDA and higher SOD,P<0.01)and endothelial function-protective(lower VEGF,ET-1,P<0.01)*** increases in aortic relaxation,endothelial NO levels and phosphorylated PI3K/Akt/e NOS protein induced by FTA/PGSDS were markedly abolished by NG-nitro-L-arginine methyl ester(L-NA,e NOS inhibitor)and wortmannin(PI3K/AKT inhibitor

关键词： ultra-performance liquid chromatography-mass spectrometry endothelium-dependent vasodilation herbal extract GuanxinⅡ absorbed bioactive compound

Discovery of CCDC188 gene as a novel genetic target for human acephalic spermatozoa syndrome

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Protein & Cell 2024年第9期15卷 704-709页

作者： Jing Wang Hui-Juan Jin Yi Lu Zi-Han Wang Teng-Yan Li lan Xia Hong-Jun Li Bin-Bin Wang su-Ren Chen Department of Medical Genetics and Developmental Biology School of Basic Medical SciencesCapital Medical UniversityBeijing 100069China Key Laboratory of Cell Proliferation and Regulation Biology Ministry of EducationDepartment of BiologyCollege of Life SciencesBeijing Normal UniversityBeijing 100875China Graduate School Chinese Academy of Medical Sciences&Peking Union Medical CollegeBeijing 100005China Department of Urology Peking Union Medical College HospitalBeijing 100005China Center for Genetics National Research Institute of Family PlanningBeijing 100081China NHC Key Laboratory of Reproductive Health Engineering Technology Research(NRIFP) Beijing 100081China

Dear Editor,Male infertility is a widespread health problem and affects approximately 6%–8%of the male population(Jiao et al.,2021).Acephalic spermatozoa syndrome(ASS),a rare but severe type of teratozoospermia,is ch... 详细信息

关键词： al. infertility finally