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LaNi_5晶体表面态的计算研究

物理学报 2005年第10期54卷 4680-4687页

作者：林少杰郑浩平同济大学玻耳固体物理研究所上海200092

用“团簇埋入自洽计算法”对LaNi5晶体表面进行了全电子、全势场、自旋极化的从头计算.在原子纵向坐标充分弛豫的条件下,得到处于最低基态总能量下LaNi5晶体的非平整表面空间结构及其电子结构.LaNi5晶体最表面La原子向外凸出,Ni原子向... 详细信息

用“团簇埋入自洽计算法”对LaNi5晶体表面进行了全电子、全势场、自旋极化的从头计算.在原子纵向坐标充分弛豫的条件下,得到处于最低基态总能量下LaNi5晶体的非平整表面空间结构及其电子结构.LaNi5晶体最表面La原子向外凸出,Ni原子向里收缩,凹凸不平的表面层增加了表面原子与氢原子的接触面积;而表面层的有效体积增大了约9%,有利于氢原子的进入.LaNi5晶体表面态的费米能量大大高于体材料的费米能量.在费密面上主要是Ni的3d电子,价带未填满,显示金属性.LaNi5晶体表面第一、第二层有1·15个电子从La原子向Ni原子转移,这两层有反向的微小自旋磁矩,从而使表面显示顺磁性.得到了LaNi5晶体表面的价带电子态密度.用过渡态方法计算了LaNi5晶体表面的电离能和电子亲和势.所有计算结果显示LaNi5晶体表面的性质与体性质显著不同,而与氢化物LaNi5H7的性质非常相近.这说明LaNi5晶体的表面结构有利于氢原子的吸收.

关键词： LaNi 表面电子结构团簇埋入自洽计算法 LaNi5 晶体表面计算研究表面态表面显示氢原子

Valence-tailored copper-based nanoparticles for enhanced chemodynamic therapy through prolonged ROS generation and potentiated GSH depletion

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Nano Research 2024年第7期17卷 6342-6352页

作者： Xinyang Li Binbin Ding Jing Li Di Han hao Chen Jia Tan Qi Meng Pan zheng ping’an Ma Jun Lin State Key Laboratory of Rare Earth Resource Utilization Changchun Institute of Applied ChemistryChinese Academy of SciencesChangchun 130022China School of Applied Chemistry and Engineering University of Science and Technology of ChinaHefei 230026China

Chemodynamic therapy(CDT),an inventive approach to cancer treatment,exploits innate chemical processes to trigger cell death through the generation of reactive oxygen species(ROS).While offering advantages over conventional treatments,the optimization of CDT efficacy presents challenges stemming from suboptimal catalytic efficiency and the counteractive ROS scavenging effect of intracellular glutathione(GSH).In this study,we aim to address this dual challenge by delving into the role of copper valence states in *** the unique attributes of copper-based nanoparticles,especially zero-valent copper nanoparticles(CuPd NPs),we aim to enhance the therapeutic potential of *** experiments reveal that zero-valent CuPd NPs outperform divalent copper nanoparticles(Ox-CuPd NPs)by displaying superior catalytic performance and sustaining ROS generation through a dual approach integrating peroxidase-like(POD-like)activity and Cu+***,zero-valent NPs exhibit enhanced GSH depletion compared to their divalent counterparts,thereby intensifying CDT and inducing ferroptosis,ultimately resulting in high-efficiency tumor growth *** findings reveal the impact of valences on CDT,providing novel insights for the optimization and design of CDT agents.

关键词： CuPd nanoparticle ferroptosis chemodynamic therapy valance tailoring tumor therapy

Light-Activated Virtual Sensor Array with Machine Learning for Non-Invasive Diagnosis of Coronary Heart Disease

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Nano-Micro Letters 2024年第12期16卷 427-448页

作者： Jiawang Hu hao Qian Sanyang Han ping Zhang Yuan Lu Department of Chemical Engineering Tsinghua UniversityBeijing 100084People’s Republic of China Key Laboratory of Industrial Biocatalysis Ministry of EducationTsinghua UniversityBeijing 100084People’s Republic of China Department of Cardiology Xuanwu HospitalCapital Medical UniversityBeijing 100053People’s Republic of China Department of Cardiology Beijing Tsinghua Changgung HospitalSchool of Clinical MedicineTsinghua UniversityBeijing 102218People’s Republic of China Institute of Biopharmaceutical and Health Engineering Shenzhen International Graduate SchoolTsinghua UniversityShenzhen 518055People’s Republic of China

Early non-invasive diagnosis of coronary heart disease(CHD)is ***,it is challenging to achieve accurate CHD diagnosis via detecting *** this work,heterostructured complexes of black phosphorus(BP)and two-dimensional carbide and nitride(MXene)with high gas sensitivity and photo responsiveness were formulated using a self-assembly strategy.A light-activated virtual sensor array(LAVSA)based on BP/Ti_(3)C_(2)Tx was prepared under photomodulation and further assembled into an instant gas sensing platform(IGSP).In addition,a machine learning(ML)algorithm was introduced to help the IGSP detect and recognize the signals of breath samples to diagnose *** to the synergistic effect of BP and Ti_(3)C_(2)Tx as well as photo excitation,the synthesized heterostructured complexes exhibited higher performance than pristine Ti_(3)C_(2)Tx,with a response value 26%higher than that of pristine Ti_(3)C_(2)*** addition,with the help of a pattern recognition algorithm,LAVSA successfully detected and identified 15 odor molecules affiliated with alcohols,ketones,aldehydes,esters,and ***,with the assistance of ML,the IGSP achieved 69.2%accuracy in detecting the breath odor of 45 volunteers from healthy people and CHD *** conclusion,an immediate,low-cost,and accurate prototype was designed and fabricated for the noninvasive diagnosis of CHD,which provided a generalized solution for diagnosing other diseases and other more complex application scenarios.

关键词： Black phosphorus/MXene heterostructures Light-activated virtual sensor array Diagnosis of coronary heart disease Machine learning

Structural engineering of hard carbon through spark plasma sintering for enhanced sodium-ion storage

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Rare Metals 2024年第9期43卷 4274-4285页

作者： hao-Ming Xiao Heng zheng ping Yuan Jun-Hui Luo Lin-Lin Shen Jie-Feng Tan Xian-You Luo De Li Yong Chen Guangdong Key Laboratory for Hydrogen Energy Technologies School of Materials Science and Hydrogen EnergyFoshan UniversityFoshan 528000China State Key Laboratory of Marine Resource Utilization in South China Sea Hainan Provincial Key Laboratory of Research on Utilization of Si-Zr-Ti ResourcesHainan UniversityHaikou 570228China

Hard carbon(HC)has emerged as one of the superior anode materials for sodium-ion batteries(SIBs),with its electrochemical performance significantly influenced by the presence of oxygen functional groups and its closed pore ***,current research on the structural adjustment of these oxygen functional groups and the closed pore architecture within HC remains ***,energy-efficient and contamination-free spark plasma sintering technology was employed to tune the structure of coconut-shell HC,resulting in significant adjustments to the content of carboxyl(decreasing from 5.71 at%to 2.12 at%)and hydroxyl groups(decreasing from 7.73 at%to 6.26 at%).Crucially,these modifications reduced the irreversible reaction of oxygen functional groups with Na^(+).Simultaneously,a substantial number of closed pores with an average diameter of 1.22 nm were generated within the HC,offering an ideal environment for efficient Na^(+)*** structural changes resulted in a remarkable improvement in the electrochemical performance of the modified *** reversible specific capacity of the modified HC surged from 73.89 mAh·g^(-1)to an impressive 251.97 m Ah·g^(-1)at a current density of 50 mA·g^(-1).Even at 400 mA·g^(-1),the reversible specific capacity increased significantly from 14.55 to 85.44 mAh·g^(-1).Hence,this study provides a novel perspective for designing tailored HC materials with the potential to develop high-performance SIBs.

关键词： Hard carbon Spark plasma sintering Sodiumion batteries Closed pores Oxygen functional groups

THE SUPPORTED GOLD CATALYSTS FOR CLOSED CYCLE CO_2 LASER

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Chinese Chemical Letters 1995年第5期6卷 447-448页

作者： zheng ping hao Li Dun AN Hong Li WANG (Lanxhou Institute of Chemical Physics, Chinese Academy of Sciences, Lanzhou 730000)

Sealed-off carbon dioxide lasers encounter problem of dissociation of CO2, Which causes the output power to fall. Reformation of CO2 is therefore essential for long life CO2 lasers. Au/Fe2O3 and Au/NiFe2O4 are promis... 详细信息

关键词： CO THE SUPPORTED GOLD CATALYSTS FOR CLOSED CYCLE CO2 LASER

Three-Dimensional Sound Source Location Algorithm for Subsea Leakage Using Hydrophone

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China Ocean Engineering 2024年第2期38卷 326-337页

作者： LI hao-jie CAI Bao-ping YUAN Xiao-bing KONG Xiang-di LIU Yong-hong Javed Akbar KHAN CHU zheng-de YANG Chao TANG An-bang College of Mechanical and Electronic Engineering China University of PetroleumQingdao 266580China Shenzhen Urban Public Safety Technology Institute Shenzhen 518000China Institute of Hydrocarbon Recovery Universiti Teknologi PETRONASBandar Seri IskandarPerak Darul Ridzuan 32610Malaysia

Leakages from subsea oil and gas equipment cause substantial economic losses and damage to marine ecosystem,so it is essential to locate the source of the ***,due to the complexity and variability of the marine environment,the signals collected by hydrophone contain a variety of noises,which makes it challenging to extract useful signals for *** solve this problem,a hydrophone denoising algorithm is proposed based on variational modal decomposition(VMD)with grey wolf ***,the average envelope entropy is used as the fitness function of the grey wolf optimizer to find the optimal solution for the parameters K andα.Afterward,the VMD algorithm decomposes the original signal parameters to obtain the intrinsic mode functions(IMFs).Subsequently,the number of interrelationships between each IMF and the original signal was calculated,the threshold value was set,and the noise signal was removed to calculate the time difference using the valid signal obtained by ***,the arrival time difference is used to locate the origin of the *** localization accuracy of the method in finding leaks is investigated experimentally by constructing a simulated leak test rig,and the effectiveness and feasibility of the method are verified.

关键词： grey wolf optimizer variational modal decomposition mean envelope entropy correlation coefficient time difference of arrival

Heat distribution model under hydrogen-rich low-carbon conditions in blast furnace

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Journal of Iron and Steel Research International 2024年第3期31卷 584-594页

作者： Gang Wang Jun Xu Kun He Zhong-ping Zou hao Bai School of Metallurgy and Ecological Engineering University of Science and Technology BeijingBeijing 100083China CISDI Low-Carbon Blast Furnace Research Office MCC Low-Carbon Technology Research InstituteChongqing 401122China

Low carbon development of blast furnaces is one of the key technological directions in the current development of *** to the differences in the physical and chemical properties of hydrogen and carbon,hydrogen-rich media entering a blast furnace will change the heat distribution,thus affecting the stability of ***,a heat distribution model was proposed to study the temperature distribution in a blast furnace,simultaneously considering gas-solid heat exchange,slag and iron melting,and chemical *** model was used to analyze the temperature distribution of a 2300 m^(3) blast furnace and was verified via comparison with actual production ***,the effects of the injection rate of hydrogen-rich media,H2 concentration,and oxygen enrichment rate of the blast on the temperature distribution were *** indicated that the increase in the injection rate of the hydrogen-rich media decreased the amount of direct reduction and led to an increase in the furnace ***,an increase in the oxygen enrichment rate led to a decrease in the furnace temperature,but could reduce the solid fuel ratio,while the change in H2 concentration had less effect on the temperature *** combination of hydrogen-rich media injection and the increase in the oxygen enrichment rate would help to adjust the temperature distribution to the same level as the conventional blast furnace conditions.

关键词： Heat distribution Blast furnace Low-carbon condition Hydrogen enrichment Calculation model

QUANTUM　CHEMICAL　STUDY　ON　THE　MECHANISM　OF　PRODUCING　OXYGENATES　IN　FISCHER－TROPSCH　SYNTHESIS　ON　M／SiO＿2　（M＝Ni，　Ru，　Rh，　Pd）　CATALYSTS

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Chinese Chemical Letters 1994年第6期5卷 511-514页

作者： zheng ping hao Tian Wei ZHU Li Dun AN (Lanzhou Institute of Chemical Physics. Chinese Academy of Sciences, Lanzhou 730000)

EHMO calculations and orbital analysis of fragments were performed for the Synthetic reactions of oxygenates in Fischer-Tropsch synthesis using a butterfly model for four different metals (Nim Ru, Rh, Pd)supported on SiO2 as catalysts. Four processest CO dissociation, coupling of CO and H to produce *** of CO to M-CH3; insertion of CH2 to M-CH3 have been calculated. We compared the degree of CO bond activation and the banters of the foregoing processes for these four catalysts, it can be shown that Ni/SiO2 is a methanation catalyst, Ru/SiO2 and Rh/SiO2 can produce C2-oxygenated compound (acetaldehyde), especially Rh/SiO2 is a good catalyst for producing it, and Pd/SiO2 is a methanol Synthesis catalyst.

关键词： Pd CATALYSTS Ru SiO Rh Ni

Quantitative method for calculating spatial release region for laser-guided bomb

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Journal of Systems Engineering and Electronics 2024年第4期35卷 1053-1062页

作者： YANG ping XIAO Bing CHEN Xin hao Yuntao Air Force Early Warning Academy Wuhan 430019China Unit 93175 of the PLA Changchun 136000China

The laser-guided bomb(LGB)is an air-to-ground pre-cision-guided weapon that offers high hit rates,great power,and ease of *** are guided by semi-active laser ground-seek-ing technology,which means that atmospheric conditions can affect their *** spatial release region(SRR)of LGBs is difficult to calculate precisely,especially when there is a poor field of *** can result in a lower real hit *** increase the hit probability of LGBs in tough atmospheric situa-tions,a novel method for calculating the SRR has been *** method is based on the transmittance model of the 1.06μm laser in atmospheric species and the laser diffuse reflection model of the target surface to determine the capture target time of the laser ***,it calculates the boundary ballistic space starting position by ballistic model and gets the spatial scope of the spatial release *** method can determine the release region of LGBs based on flight test data such as instantaneous velocity,altitude,off-axis angle,and atmospheric *** more effectively employing aircraft release conditions,atmospheric visibility and other factors,the SRR calculation method can improve LGB hit probabi-lity by 9.2%.

关键词： laser-guided bombs(LGBs) hit probability atmo-spheric transmittance spatial release region(SRR)boundary ballistic