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Molecular simulation study of the stabilization process of NEPE propellant

Defence Technology（防务技术） 2023年第7期25卷 220-230页

作者： Ling-ze Kong Ke-hai Dong ai-min jiang Chuan-lu Yang Yan-hui Tang Yun-dong Xiao Department of aircraft Engineering Naval Aviation UniversityYantai264001China School of Physics and Optoelectronic Engineering Ludong UniversityYantai264001China

In this reported study, the density functional theory(DFT) was used at the(U)B3LYP/6-311G(d,p) level to investigate the stabilization process of the nitrate ester plasticized polyether propellant(NEPE). Molecular simulations were conducted of the reaction that generates NO_(2), the autocatalytic and aging reaction triggered by the NO_(2), and the nitrogen dioxide absorption reaction of the stabilizers during the propellent stabilization process. These simulations were derived using the transition-state theory(TST)and variational transition-state theory(VTST). The simulation results suggested that the stabilization of the NEPE propellant consisted of three stages. First, heat and NO_(2) were generated during the denitrification reaction of nitroglycerine(NG) and 1,2,4-butanetriol trinitrate(BTTN) in the NEPE ***, nitroso products were generated by the reactions of N-Methyl-4-nitroaniline(MNA) and 2-nitrodiphenylamine(2NDPA) with NO_(2). Third, the stabilizers were exhausted and the autocatalytic reaction of NG and BTTN and the aging reaction of polyethylene glycol(PEG) were triggered by the heat and NO_(2)generated in the first stage. By comparing the energy barriers of the various reactions, it was found that the NO_(2)generated from the denitrification reaction significantly reduced the reaction energy barrier to 105.56-126.32 kJ/mol, also increased the reaction rate constant, and decreased the thermal stability and energetic properties of the NEPE propellant. In addition, the NO_(2)also weakened the mechanical properties of the NEPE propellant by attacking the-CH2groups and the O atoms in the PEG molecular chain. The energy barriers of the reactions of MNA and 2NDPA with NO_(2)(94.61-133.61 k J/mol) were lower than those of the autocatalytic and decomposition reactions of NG, BTTN, and the aging reactions of PEG(160.30-279.46 kJ/mol). This indicated that, by eliminating NO_(2), the stabilizer in the NEPE propellant can effectively prevent NO_(2)from

关键词： NEPE propellant Stabilizer Stabilization process Molecular simulation DFT VTST

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Discovering deaminases using AlphaFold2:a strategy to search for tool proteins for gene editing

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Signal Transduction and Targeted Therapy 2024年第3期9卷 822-824页

作者： Yongye Huang Jianxin jiang min Wu Key Laboratory of Bioresource Research and Development of Liaoning Province College of Life and Health SciencesNortheastern UniversityShenyang 110169China Wound Trauma Medical Center State Key Laboratory of TraumaBurns and Combined InjuryDaping HospitalArmy Medical UniversityChongqing 400042China Wenzhou Traditional Chinese Medicine Hospital of Zhejiang Chinese Medical University WenzhouZhejiang 325000China Wenzhou Institute University of Chinese Academy of SciencesWenzhou 325000China The Joint Research Center Affiliated Xiangshan Hospital of Wenzhou Medical UniversityNingboChina

A recent study by Huang et *** in Cell reported the application of AlphaFold2 to forecast the structures of deaminase proteins and cluster them based on structural similarity,creating a truncated Sdd that can be used as a cytosine base editor(CBE)to be integrated into a single adeno-associated virus(AAV)1 This ground-breaking study aided by the artificial intelligence system would largely broaden the utility of tool proteins for gene editing.

关键词： CBE Alpha editor

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Moderate Deviations for Parameter Estimation in the Fractional Ornstein–Uhlenbeck Processes with Periodic Mean

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Acta Mathematica Sinica,English Series 2024年第5期40卷 1308-1324页

作者： Hui jiang Shi min LI Wei Gang WANG School of Mathematics Nanjing University of Aeronautics and AstronauticsNanjing 210016P.R.China The People's Bank of China Operations Ofice of Nanjing Branch Nanjing 210016P.R.China School of Statistics and Mathematics Zhejiang Gongshang UniversityHangzhou 310018P.R.China

In this paper,we study the asymptotic properties for the drift parameter estimators in the fractional Ornstein-Uhlenbeck process with periodic mean function and long range *** Cremér-type moderate deviations,as well ... 详细信息

关键词： Cramér-type moderate deviation fractional Ornstein-Uhlenbeck process parameter estimation multiple Wiener-Ito integrals

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Jaffe-Campanacci syndrome resulted in amputation: A case report

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World Journal of Clinical Cases 2024年第10期12卷 1785-1792页

作者： Jun jiang min Liu Department of Pediatric Surgery West China Hospital of Sichuan UniversityChengdu 610041Sichuan ProvinceChina

BACKGROUND Jaffe-Campanacci syndrome(JCS)is a very rare *** treatment of JCS is more conservative,and most authors recommend that no surgery should be done in asymptomatic *** conventional concept holds that the natural course of non-ossifying fibromas(NOFs)grows with the development of bones,and the osteolytic region gradually stops expanding and self-healing through bone ossifying around the lesion and ossification within the *** in this case,the bone lesions were potentially biologically aggressive,which led to severe limb deformities and *** SUMMARY We present the case of a 5-year-old girl with JCS presenting with not only NOF sand café-au-lait macules,but also showed features not mentioned before,severe limb pain,and at last resulted in *** was admitted to our hospital after presenting with claudication and mild pain over her right thigh,which worsened when stretching or being *** examination revealed multiple café-au-lait macules on the neck,arm,axilla,and torso,including the nipples and *** revealed multiple lytic lesions in the proximal part of the right humerus,distal part of the right clavicle,proximal and distal parts of the right femur,and proximal parts of the right tibia and *** and biopsy were performed on the distal part of the right *** the age of 7,the girl was re-admitted to our hospital for a pathological fracture in the middle in the right femur and underwent Intralesional excision,internal fixation,bone grafting,and spica *** the age of 10,the girl came to our hospital again for severe pain of the right *** from the middle level of the right femur was *** present the case of a 5-year-old girl with JCS presenting with not only NOFs and café-au-lait macules,but also showed features not mentioned before,severe limb pain,and at last resulted in *** was admitted to our hospital after presenting with claudication and mild pain o

关键词： Jaffe-Campanacci syndrome Multiple non-ossifying fibromas Café-au-lait macule Amputation Case report

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Jellyfish bio-inspired Fe@CNT@CuNC derived from ZIF-8 for cathodic oxygen reduction

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Nano Research 2024年第4期17卷 2352-2359页

作者： Kai Cheng Zequan Liu Demin jiang min Song Yuqiao Wang Research Center for Nano Photoelectrochemistry and Devices School of Chemistry and Chemical EngineeringSoutheast UniversityNanjing 211189China Yangtze River Delta Carbon Neutrality Strategy Development Institute Southeast UniversityNanjing 210096China School of Energy and Environment Southeast UniversityNanjing 210096China

Biomimetics provides guidance to design and synthesize advanced catalysts for oxygen reduction reaction in microbial fuel cells(MFCs).Herein,jellyfish-inspired Fe clusters on carbon nanotubes connected with CuNC(Fe@CNT@CuNC)were designed and prepared by using zeolitic imidazolate framework(ZIF)-8 precursors to imitate the organic texture and function of *** antibacterial effect of Cu^(+)ions depressed the growth of cathode biofilm to ensure rapid mass *** clusters and CuNC connected by CNTs accelerated the electron transfer from Fe to *** optimization of oxygen adsorption was caused by electron redistribution between sites of Fe and ***-like catalysts achieved a half-wave potential of 0.86 V and onset potential of 0.95 V *** hydrogen electrode(RHE).MFCs gained the maximum power density of 1600 mW·m^(-2) after 500 h *** work provides insights into the special design of advanced catalysts based on bio-inspiration and biomimetics.

关键词： bio-inspiration oxygen reduction reaction antibacterial ability microbial fuel cells density functional theory(DFT)rational design

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Gut microbial interactions based on network construction and bacterial pairwise cultivation

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Science China(Life Sciences) 2024年第8期67卷 1751-1762页

作者： min-Zhi jiang Chang Liu Chang Xu He jiang Yulin Wang Shuang-jiang Liu State Key Laboratory of Microbial Technology Shandong UniversityQingdao 266000China State Key Laboratory of Microbial Resources and Environmental Microbiology Research Center(EMRC)Institute of MicrobiologyChinese Academy of SciencesBeijing 100101China University of Chinese Academy of Sciences Beijing 100049China

Association networks are widely applied for the prediction of bacterial interactions in studies of human gut ***,the experimental validation of the predicted interactions is challenging due to the complexity of gut microbiomes and the limited number of cultivated *** this study,we addressed this challenge by integrating in vitro time series network(TSN)associations and cocultivation of TSN taxon *** samples were collected and used for cultivation and enrichment of gut microbiome on YCFA agar plates for 13 *** cells were harvested for DNA extraction and metagenomic sequencing.A total of 198 metagenome-assembled genomes(MAGs)were *** dynamics of bacteria growing on the YCFA agar were used to infer microbial association *** experimentally validate the interactions of taxon pairs in networks,we selected 24 and 19 bacterial strains from this study and from the previously established human gut microbial biobank,respectively,for pairwise *** co-culture experiments revealed that most of the interactions between taxa in networks were identified as neutralism(51.67%),followed by commensalism(21.67%),amensalism(18.33%),competition(5%)and exploitation(3.33%).Genome-centric analysis further revealed that the commensal gut bacteria(helpers and beneficiaries)might interact with each other via the exchanges of amino acids with high biosynthetic costs,short-chain fatty acids,and/or *** also validated 12 beneficiaries by adding 16 additives into the basic YCFA medium and found that the growth of 66.7%of these strains was significantly *** approach provides new insights into the gut microbiome complexity and microbial interactions in association *** work highlights that the positive relationships in gut microbial communities tend to be overestimated,and that amino acids,short-chain fatty acids,and vitamins are contributed to the positive relationships.

关键词： human gut microbiome gut microbial pairwise interaction co-culture association network microbial community

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MXene Key Composites:A New Arena for Gas Sensors

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Nano-Micro Letters 2024年第10期16卷 350-391页

作者： Yitong Wang Yuhua Wang min Jian Qinting jiang Xifei Li Hubei Province Key Laboratory of Systems Science in Metallurgical Process Wuhan University of Science and TechnologyWuhan 430081People's Republic of China Key Materials and Components of Electrical Vehicles for Overseas Expertise Introduction Center for Discipline Innovation Institute of Advanced Electrochemical Energy and School of Materials Science and EngineeringXi'an University of TechnologyXi'an 710048People's Republic of China College of Materials Science and Engineering Fuzhou UniversityFuzhou 350108FujianPeople's Republic of China

With the development of science and technology,the scale of industrial production continues to grow,and the types and quantities of gas raw materials used in industrial production and produced during the production process are also constantly *** gases include flammable and explosive gases,and even contain toxic ***,it is very important and necessary for gas sensors to detect and monitor these gases quickly and *** recent years,a new two-dimensional material called MXene has attracted widespread attention in various *** abundant surface functional groups and sites,excellent current conductivity,tunable surface chemistry,and outstanding stability make them promising for gas sensor *** the birth of MXene materials,researchers have utilized the efficient and convenient solution etching preparation,high flexibility,and easily functionalize MXene with other materials to pre-pare composites for gas *** has opened a new chapter in high-performance gas sensing materials and provided a new approach for advanced sensor ***,previous reviews on MXene-based composite materials in gas sensing only focused on the performance of gas sensing,without systematically explaining the gas sensing mechanisms generated by different gases,as well as summarizing and predicting the advantages and disadvantages of MXene-based composite *** article reviews the latest progress in the application of MXene-based composite materials in gas ***,a brief summary was given of the commonly used methods for preparing gas sens-ing device structures,followed by an introduction to the key attributes of MXene related to gas sensing *** article focuses on the performance of MXene-based composite materials used for gas sensing,such as MXene/graphene,MXene/Metal oxide,MXene/Transition metal sulfides(TMDs),MXene/Metal-organic framework(MOF),MXene/*** summarizes the advantages and disad

关键词： MXene Compound material Gas sensor Gas sensitive preparation Gas sensitivity performance

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Cu-Based Materials for Enhanced C_(2+) Product Selectivity in Photo-/Electro-Catalytic CO_(2) Reduction: Challenges and Prospects

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Nano-Micro Letters 2024年第4期16卷 25-66页

作者： Baker Rhimi min Zhou Zaoxue Yan Xiaoyan Cai Zhifeng jiang Institute for Energy Research School of Chemistry and Chemical EngineeringJiangsu UniversityZhenjiang 212013People’s Republic of China School of Materials Science and Physics China University of Mining and TechnologyXuzhou 221116People’s Republic of China

Carbon dioxide conversion into valuable products using photocatalysis and electrocatalysis is an effective approach to mitigate global environmental issues and the energy shortages. Among the materials utilized for catalytic reduction of CO_(2), Cu-based materials are highly advantageous owing to their widespread availability, cost-effectiveness, and environmental sustainability. Furthermore, Cu-based materials demonstrate interesting abilities in the adsorption and activation of carbon dioxide, allowing the formation of C_(2+) compounds through C–C coupling process. Herein, the basic principles of photocatalytic CO_(2) reduction reactions(PCO_(2)RR) and electrocatalytic CO_(2) reduction reaction(ECO_(2)RR) and the pathways for the generation C_(2+) products are introduced. This review categorizes Cu-based materials into different groups including Cu metal, Cu oxides, Cu alloys, and Cu SACs, Cu heterojunctions based on their catalytic applications. The relationship between the Cu surfaces and their efficiency in both PCO_(2)RR and ECO_(2)RR is emphasized. Through a review of recent studies on PCO_(2)RR and ECO_(2)RR using Cu-based catalysts, the focus is on understanding the underlying reasons for the enhanced selectivity toward C_(2+) products. Finally, the opportunities and challenges associated with Cu-based materials in the CO_(2) catalytic reduction applications are presented, along with research directions that can guide for the design of highly active and selective Cu-based materials for CO_(2) reduction processes in the future.

关键词： Photocatalytic CO_(2)reduction Cu-based materials Electrocatalytic CO_(2)reduction

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Al-modified yolk-shell silica particle-supported NiMo catalysts for ultradeep hydrodesulfurization of dibenzothiophene and 4,6-dimethyldibenzothiophene:Efficient accessibility of active sites and suitable acidity

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Petroleum Science 2024年第1期21卷 654-666页

作者： Ke Yu Wei-min Kong Zhen Zhao ai-Jun Duan Lian Kong Xi-Long Wang State Key Laboratory of Heavy Oil Processing China University of PetroleumBeijing102249China Institute of Catalysis for Energy and Environment College of Chemistry and Chemical EngineeringShenyang Normal UniversityShenyang 110034LiaoningChina

Yolk-shell SiO2 particles(YP)with center-radial meso-channels were fabricated through a simple and effective ***-containing YP-supported NiMo catalysts with different Al amounts(NiMo/AYP-x,x=Si/Al molar proportion)were prepared and dibenzothiophene(DBT)and 4,6-dimethyl-dibenzothiophene(4,6-DMDBT)were employed as the probes to evaluate the hydrodesulfurization(HDS)catalytic *** as-prepared AYP-x carriers and corresponding catalysts were characterized by some advanced characterizations to obtain deeper correlations between physicochemical properties and the HDS *** average pore sizes of series AYP-x supports are above 6.0 nm,which favors the mass transfer of organic *** cavity between the yolk and the shell is beneficial for the enrichment of S-containing compounds and the accessibility between reactants and active *** embedded into the silica framework could facilitate the formation of Lewis(L)and Brønsted(B)acid sites and adjust the metal-support interaction(MSI).Among all the as-synthesized catalysts,NiMo/AYP-20 catalyst shows the highest HDS *** improved HDS activity of NiMo/AYP-20 catalyst is attributed to the perfect combination of excellent structural properties of the yolk-shell mesoporous silica,enhanced acidity,moderate MSI,and good accessibility/dispersion of active components.

关键词： Al-containing yolk-shell silica particles Accessibility Acidity Metal-support interaction Hydrodesulfurization

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A Data-Oriented Method to Optimize Hydraulic Fracturing Parameters of Tight Sandstone Reservoirs

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Energy Engineering 2024年第6期121卷 1657-1669页

作者： Zhengrong Chen Mao jiang Chuanzhi ai Jianshu Wu Xin Xie CNOOC Research Institute Co. Ltd.Beijing100028China

Based on the actual data collected from the tight sandstone development zone, correlation analysis using theSpearman method was conducted to determine the main factors influencing the gas production rate of tightsandstone fracturing. An integrated model combining geological engineering and numerical simulation of fracturepropagation and production was completed. Based on data analysis, the hydraulic fracture parameters wereoptimized to develop a differentiated fracturing treatment adjustment plan. The results indicate that the influenceof geological and engineering factors in the X1 and X2 development zones in the study area differs ***, it is challenging to adopt a uniform development strategy to achieve rapid production increase. Thedata analysis reveals that the variation in gas production rate is primarily affected by the reservoir thickness andpermeability parameters as geological factors. On the other hand, the amount of treatment fluid and proppantaddition significantly impact the gas production rate as engineering factors. Among these factors, the influence ofgeological factors is more pronounced in block X1. Therefore, the main focus should be on further optimizing thefracturing interval and adjusting the geological development well location. Given the existing well location, thereis limited potential for further optimizing fracture parameters to increase production. For block X2, the fracturingparameters should be optimized. Data screening was conducted to identify outliers in the entire dataset, and adata-driven fracturing parameter optimization method was employed to determine the basic adjustment directionfor reservoir stimulation in the target block. This approach provides insights into the influence of geological,stimulation, and completion parameters on gas production rate. Consequently, the subsequent fracturing parameteroptimization design can significantly reduce the modeling and simulation workload and guide field operations t

关键词： Data mechanism driven fracturing parameters gas production correlation tight sandstone gas

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