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一组同分异构体含能化合物热稳定性差异的机理研究

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含能材料 2024年第1期32卷 38-48页

作者：王榕令狐遥遥张朝阳钟凯中国工程物理研究院化工材料研究所四川绵阳621999 中北大学材料科学与工程学院山西太原030051

同分异构现象在含能化合物中普遍存在,同分异构体在能量和安全性能上可存在差异,研究其机制有助于深化含能化合物结构‐性能关系。本研究基于电荷自洽的密度泛函紧束缚方法探究了2,6‐二氨基‐3,5‐二硝基‐1‐氧化吡嗪(LLM‐105)、3,5... 详细信息

同分异构现象在含能化合物中普遍存在,同分异构体在能量和安全性能上可存在差异,研究其机制有助于深化含能化合物结构‐性能关系。本研究基于电荷自洽的密度泛函紧束缚方法探究了2,6‐二氨基‐3,5‐二硝基‐1‐氧化吡嗪(LLM‐105)、3,5‐二氨基‐4,6‐二硝基‐1‐氧化哒嗪和1,4‐二硝基呋咱并[3,4‐b]哌嗪(DNFP)3种同分异构体含能化合物在程序升温和恒温加热条件下的热分解机理。结果表明,LLM‐105晶体中存在较强的氢键网络,在分解初期能够发生占比达68.75%的分子间氢转移反应,对其高热稳定性起到了重要作用;3,5‐二氨基‐4,6‐二硝基‐1‐氧化哒嗪的骨架结构在加热下容易通过N─N键断裂发生开环,其热稳定性比LLM‐105更低;DNFP发生硝基断裂的键解离能为172.3 kJ·mol^(-1),显著低于其它两种同分异构体,同时其并环骨架也容易通过C─C键和N─O键断裂发生开环,其热稳定性最低。可见,分子最弱键的解离能、环骨架结构的稳定性、晶体的氢键网络都是决定含能化合物热稳定性的重要结构因素。

关键词：含能化合物同分异构体热分解稳定性

Difference in microstructural characteristics of stamp-charged coke and gravity-charged coke with approximate macroscopic performance

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Journal of Iron and Steel Research International 2024年第5期31卷 1050-1062页

作者： Chong Zou Zheng-yan Huang Jian-yun Li Bin Li Shi-wei Liu Yuan She School of Metallurgical Engineering Xi’an University of Architecture and TechnologyXi’an710311ShaanxiChina Technical Center of Shandong Iron and Steel Co. Ltd.(Laiwu Branch)Jinan271104ShandongChina

The microstructural characteristics including optical texture,porosity and pore structure and chemical structure of stamp-charged coke(SCC)and gravity-charged coke(GCC)with similar conventional macro-indicators were investigated,and the properties including micro-strength,reactivity of coke matrix and that after alkali enrichment were comparatively studied by various characterization *** anisotropic structure of SCC is composed of high content of fine mosaic texture,while the content of medium mosaic texture,coarse texture and fibrous texture is *** statistical average shows that the fine mosaic average of SCC(24.89%)is 3.78 times the GCC average(6.58%),and the coarse mosaic average(1.24%)is only about 1/3 of the GCC average(3.43%).The porosity of SCC is lower than that of GCC,but tamping process does not lead to the fact that the number of closed pores of SCC is significantly lower than that of *** the structure of SCC is compact,its pore number is large and the pore wall is *** of coke with diameter less than 150 nm seem unaffected by tamping *** aromatic structure of SCC was less ordered than that of GCC,which was speculated to be related to the addition of more low metamorphic coal in *** microscopic strength and structural strength of SCC are lower than those of *** reactivity of coke matrix is affected by the specific surface area,but it is not the determining factor of its *** improvement in dissolution reactivity of coke after potassium enrichment is independent of coke type.

关键词： Stamp-charged coke Optical texture Porosity Microstructure Reactivity

Effect of relative humidity on the desulfurization performance of calcium-based desulfurizer

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Journal of Environmental Sciences 2024年第4期138卷 179-188页

作者： Juan Lǖ Yu Fu Haiyan Yu Huanwang Zhe wang Haiyan Chen School of Environment and Resource Southwest University of Science and TechnologyMianyang 621010China Guangyuan Emergency Management bureau Guangyuan 628000China

Low desulfurization efficiency impedes the wide application of dry desulfurization technology,which is a low-cost and simple process,and one significant solution is the development and manufacture of high-performance *** this study,firstly,a steam jet mill was used to digest quicklime;then,we utilized numerical simulation to study the flow field distribution and analyze the driving factors of quicklime digestion;and lastly,the desulfurization performance of the desulfurizer was evaluated under different relative *** results show that the desulfurizer prepared via the steam jet mill had better apparent activity than traditional ***,the entire jet flow field of the steam jet mill is in a supersonic and highly turbulent flow state,with high crushing intensity and good particle acceleration *** contact with the nascent surface maximizes the formation of slaked *** experiments demonstrated that the operating time with 100%desulfurization efficiency and the“break-through”time for the desulfurizer prepared via the steam jet mill is longer than that of traditional desulfurizers,and has significant advantages,especially at low flue gas relative *** with traditional desulfurizers,the desulfurizer prepared via steam jet mill expands the range of acceptable flue gas temperature,and the failure temperature is 1.625 times that of traditional *** work breaks through the technical bottleneck of low dry desulfurization efficiency,which is an important step in pushing forward the application of dry desulfurization.

关键词： Dry desulfurization Relative humidity Desulfurization efficiency High-efficiency desulfurizer Quicklime digestion

Inducing mitochondriopathy-like damages by transformable nucleopeptide nanoparticles for targeted therapy of bladder cancer

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National Science Review 2024年第4期11卷 216-227页

作者： Da-Yong Hou Ni-Yuan Zhang Lu wang Mei-Yu Lv Xiang-Peng Li Peng Zhang Yue-Ze wang Lei Shen Xiu-Hai Wu Bo Fu Peng-Yu Guo Zi-Qi wang Dong-Bing Cheng Hao wang Wanhai Xu NHC and CAMS Key Laboratory of Molecular Probe and Targeted Theranostics Heilongjiang Key Laboratory of Scientific Research in Urology Harbin Medical University Department of Urology Harbin Medical University Cancer Hospital CAS Key Laboratory for Biomedical Effects of Nanomaterials and Nanosafety CAS Center for Excellence in NanoscienceNational Center for Nanoscience and Technology(NCNST) School of Chemistry Chemical Engineering & Life Science Hubei Key Laboratory of Nanomedicine for Neurodegenerative Diseases Wuhan University of Technology

Mitochondriopathy inspired adenosine triphosphate(ATP) depletions have been recognized as a powerful way for controlling tumor growth. Nevertheless, selective sequestration or exhaustion of ATP under complex biological environments remains a prodigious challenge. Harnessing the advantages of in vivo self-assembled nanomaterials, we designed an Intracellular ATP Sequestration(IAS) system to specifically construct nanofibrous nanostructures on the surface of tumor nuclei with exposed ATP binding sites,leading to highly efficient suppression of bladder cancer by induction of mitochondriopathy-like ***, the reported transformable nucleopeptide(NLS-FF-T) self-assembled into nuclear-targeted nanoparticles with ATP binding sites encapsulated inside under aqueous conditions. By interaction with KPNA2, the NLS-FF-T transformed into a nanofibrous-based ATP trapper on the surface of tumor nuclei,which prevented the production of intracellular energy. As a result, multiple bladder tumor cell lines(T24,EJ and RT-112) revealed that the half-maximal inhibitory concentration(IC50) of NLS-FF-T was reduced by approximately 4-fold when compared to NLS-T. Following intravenous administration, NLS-FF-T was found to be dose-dependently accumulated at the tumor site of T24 xenograft mice. More significantly, this IAS system exhibited an extremely antitumor efficacy according to the deterioration of T24 tumors and simultaneously prolonged the overall survival of T24 orthotopic xenograft mice. Together, our findings clearly demonstrated the therapeutic advantages of intracellular ATP sequestration-induced mitochondriopathy-like damages, which provides a potential treatment strategy for malignancies.

关键词： self-assembly nucleopeptide nanomaterial bladder cancer mitochondriopathy

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铁死亡在放射损伤中的作用及机制研究进展

中华放射医学与防护杂志 2024年第6期44卷 537-542页

作者：王清鑫王中秋王伟王佩国天津医科大学肿瘤医院放射治疗科国家恶性肿瘤临床医学研究中心天津市恶性肿瘤临床医学研究中心天津市肿瘤防治重点实验室天津300060

放射治疗(放疗)是恶性肿瘤综合治疗的重要组成部分,肿瘤患者在接受放疗时正常组织会发生不同程度损伤,是放疗最常见的不良反应,也是影响放疗进程的一个重要因素。但目前对此尚无有效防治措施。铁死亡作为一种新型细胞死亡方式,多次被报... 详细信息

放射治疗(放疗)是恶性肿瘤综合治疗的重要组成部分,肿瘤患者在接受放疗时正常组织会发生不同程度损伤,是放疗最常见的不良反应,也是影响放疗进程的一个重要因素。但目前对此尚无有效防治措施。铁死亡作为一种新型细胞死亡方式,多次被报道与放疗所致正常组织损伤存在密切联系。本文对铁死亡的调控机制及其与放射损伤之间关系的研究进展作一综述。

关键词：放射治疗放射损伤铁死亡

Investigation of formaldehyde sources and its relative emission intensity in shipping channel environment

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Journal of Environmental Sciences 2024年第8期142卷 142-154页

作者： Jiaqi Liu Shanshan wang Yan Zhang Yuhao Yan Jian Zhu Sanbao Zhang Tianyu wang Yibing Tan Bin Zhou Shanghai Key Laboratory of Atmospheric Particle Pollution and Prevention(LAP3) Department of Environmental Science and EngineeringFudan UniversityShanghai 200433China Institute of Eco-Chongming(IEC) No.20 Cuiniao RoadShanghai 202162China Institute of Atmospheric Sciences Fudan UniversityShanghai 200433China National Observations and Research Station for Wetland Ecosystems of the Yangtze Estuary Fudan UniversityShanghai 200438China Institute of Digitalized Sustainable Transformation Big Data InstituteFudan UniversityShanghai 200433China

Formaldehyde(HCHO)is considered one of the most abundant gas-phase carbonyl compounds in the atmosphere,which can be directly emitted through transportation ***-Path Differential Optical Absorption Spectroscopy(LP-DOAS)was used to observe HCHO in the river channel of Wusong Wharf in Shanghai,China for the whole year of *** to the impact of ship activity,the annual average HCHO level in the channel is about2.5 times higher than that in the nearby campus *** explain the sources of HCHO under different meteorological conditions,the tracer-pair of CO and O_(x)(NO_(2)+O_(3))was used on the clustered air *** results of the source appointment show that primary,secondary and background account for 24.14%(3.34±1.19 ppbv),44.78%(6.20±2.04ppbv)and 31.09%(4.31±2.33 ppbv)of the HCHO in the channel when the air masses were from the mixed direction of the city and channel,*** performing background station subtraction at times of high primary HCHO values and resolving the plume peaks,directly emitted HCHO/NO_(2)in the channel environment and plume were determined to be mainly distributed between 0.2 and *** cargo ships with higher sailing speeds or main engine powers tend to have higher HCHO/NO_(2)*** the knowledge of NO_(2)(or NO_(x))emission levels from ships,this study may provide data support for the establishment of HCHO emission factors.

关键词： HCHO LP-DOAS Channel environment Ship emissions

Combination of Nitrogen-Rich Skeleton and Coordination Group:Synthesis of a High-Energy Primary Explosive Based on 1H-Tetrazole-5-Carbohydrazide

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Defence Technology（防务技术） 2024年第1期31卷 271-277页

作者： Tingwei wang Zujia Lu Shu Bu Baolong Kuang Lu Zhang Zhenxin Yi Kun wang Shunguan Zhu Jianguo Zhang State Key Laboratory of Explosion Science and Technology Beijing Institute of TechnologyBeijing 100081China School of Chemical Engineering Nanjing University of Science and Technology200 Xiaolingwei StreetXuanwuNanjing 210094China Department of Chemistry Laboratory of Structure and Functional Regulation of Hybrid MaterialsAnhui UniversityMinistry of EducationHefei 230601China

The high energy coordination compounds Cu(TZCA)_(2)(ClO_(4))_(2)(ECCs-1) was prepared by 1H-tetrazole-5-carbohydrazide(TZCA) with a high energy skeleton and a strong coordination ability *** the same time,the reaction activity of the ligand was explored,and the single crystal structure of it and intermediate were *** structures of all substances were characterized by IR and *** the structure and composition of ECCs-1 are confirmed by ESP,AC,SEM and *** and chemical properties tests show that ECCs-1 has an acceptable thermal stability(T_(d)=177℃) and extremely sensitive mechanical stimulation(IS=1 J,FS=5 N).The comprehensive performance test results show that ECCs-1 has excellent initiation *** addition,the decomposition mechanism of ECCs-1 is explored from two aspects of experiment and theoretical calculation.

关键词： 1H-tetrazole-5-carbohydrazide Primary explosive Decomposition mechanism Coordination polymers Laser

Macro-superlubricity in sputtered MoS_(2)-based films by decreasing edge pinning effect

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Friction 2024年第1期12卷 52-63页

作者： Chunmeng DONG Dong JIANG Yanlong FU Desheng wang Qinqin wang Lijun WENG Ming HU Xiaoming GAO Jiayi SUN State Key Laboratory of Solid Lubrication Lanzhou Institute of Chemical PhysicsChinese Academy of SciencesLanzhou 730000China Center of Materials Science and Optoelectronics Engineering University of Chinese Academy of SciencesBeijing 100049China

To date,MoS_(2) can only be achieved at *** pinning effect caused by structure defects is the most obvious barrier to expand the size of structural superlubricity to ***,we plan to pin edge planes of MoS_(2) with nanospheres,and then the incommensurate structure can be formed between adjacent rolling nanoparticles to reduce *** sputtered MoS_(2) film was prepared by the physical vapor deposition(PVD)in *** enough Cu_(2)O nanospheres(~40 nm)were generated in situ at the edge plane of MoS_(2) layers by liquid phase *** incommensurate structure(mismatch angle(θ)=8°)caused by MoS_(2) layers was formed before *** friction coefficient of the films(5 N,1,000 r/min)was~6.0×10^(−3) at the *** friction,MoS_(2) layers pinned on numerous of Cu_(2)O nanoparticles reduced its edge pinning effect and decreased ***,much more incommensurate was formed,developing macro-superlubricity.

关键词： sputtered MoS_(2)film Cu_(2)O nanospheres edge pinning effect macro-superlubricity

Linker gadolinium as charge channel and singlet oxygen activation site in graphitic carbon nitride for enhancing photocatalytic decomposition of tetracycline

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Journal of Rare Earths 2024年第5期42卷 827-837,I0001页

作者： Jianmin Luo Wenqin Li Xinglei wang Eric Lichtfouse Donglan Huang Xiaoyuan Chen Yi Zhang Lejie Zhu Chuanyi wang College of Chemistry and Civil Engineering Shaoguan UniversityShaoguan512005China Key Laboratory of Pollutant Chemistry and Environmental Treatment College of Chemistry and Environmental ScienceYili Normal UniversityYining 835000China College of Chemistry and Environmental Science Kashi UniversityKashi844006China CNRS IRDINRAEColl FranceCEREGEAix-Marseille UniversityAix en Provence13100France Guangzhou Institute of Industrial Intelligence(GIl) Guangzhou511400China

Reactive oxygen species are essential in photocatalytic water *** this paper,Gd doped carbon nitride(CN)photocatalysts were prepared by simple thermal polymerization for the photocatalytic degradation of tetracycline under visible light *** photodegradation rate of *** is as high as 95%in 18 min,and the photocatalytic performance is much higher than that of *** improvement of photocatalytic performance is mainly attributed to the fact that Gd ion implantation directly provides active sites for oxygen activation and induces the formation of N *** results of characterizations show that the introduction of Gd in CN can improve the conversion ability of activated oxygen,carrier separation and energy band structure ***,1.0GdCN photocatalyst can be employed for efficient photocatalytic synthesis of ***,three ways of photocatalytic degradation of tetracycline were revealed by high performance liquid chromatographymass *** work provides insights into the doping strategy of CN to improve the production of reactive oxygen species for environmental remediation.

关键词： Photocatalysis Tetracycline Hydrogen peroxide Gd doped CN Singlet oxygen Rare earths