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Molecular Dynamics Simulation of Shock Response of CL-20 Co-crystals Containing Void Defects

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Defence Technology（防务技术） 2024年第1期31卷 364-374页

作者： Changlin Li Wei Yang Qiang gan Yajun Wang Lin Liang Wenbo Zhang Shuangfei Zhu Changgen Feng State Key Laboratory of Explosion Science and Technology Beijing Institute of TechnologyBeijing 100081China School of Materials Science&Engineering Beijing Institute of TechnologyBeijing 100081China

To investigate the effect of void defects on the shock response of hexanitrohexaazaisowurtzitane(CL-20)co-crystals,shock responses of CL-20 co-crystals with energetic materials ligands trinitrotoluene(TNT),1,3-dinitrobenzene(DNB),solvents ligands dimethyl carbonate(DMC) and gamma-butyrolactone(GBL)with void were simulated,using molecular dynamics method and reactive force *** is found that the CL-20 co-crystals with void defects will form hot spots when impacted,significantly affecting the decomposition of molecules around the *** degree of molecular fragmentation is relatively low under the reflection velocity of 2 km/s,and the main reactions are the formation of dimer and the shedding of nitro *** existence of voids reduces the safety of CL-20 co-crystals,which induced the sensitivity of energetic co-crystals CL-20/TNT and CL-20/DNB to increase more *** has occurred under the reflection velocity of 4 km/s,energetic co-crystals are easier to polymerize than solvent co-crystals,and are not obviously affected by *** results show that the energy of the wave decreases after sweeping over the void,which reduces the chemical reaction frequency downstream of the void and affects the detonation performance,especially the solvent co-crystals.

关键词： CL-20 co-crystals Molecular dynamics simulation Reactive forcefield Impact response Hot spot Void defect

3D printing of poly(ethyleneimine)-functionalized Mg-Al mixed metal oxide monoliths for direct air capture of CO_(2)

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Journal of Energy Chemistry 2024年第9期96卷 491-500页

作者： Qingyang Shao Zhuozhen gan Bingyao Ge Xuyi Liu Chunping Chen Dermot O’Hare Xuancan Zhu Research Center of Solar Power&Refrigeration School of Mechanical EngineeringShanghai Jiao Tong UniversityShanghai 200240China Chemistry Research Laboratory Department of ChemistryUniversity of OxfordOxford OX13TAUK

Direct air capture(DAC)of CO_(2)plays an indispensable role in achieving carbon-neutral goals as one of the key negative emission *** large air flows are required to capture the ultradilute CO_(2)from the air,lab-synthesized adsorbents in powder form may cause unacceptable gas pressure drops and poor heat and mass transfer efficiencies.A structured adsorbent is essential for the implementation of gas-solid contactors for cost-and energy-efficient DAC *** this study,efficient adsorbent poly(ethyleneimine)(PEI)-functionalized Mg-Al-CO_(3)layered double hydroxide(LDH)-derived mixed metal oxides(MMOs)are three-dimensional(3D)printed into monoliths for the first time with more than 90%adsorbent *** printing process has been optimized by initially printing the LDH powder into monoliths followed by calcination into MMO *** structure exhibits a 32.7%higher specific surface area and a 46.1%higher pore volume,as compared to the direct printing of the MMO powder into a *** impregnation of PEI,the monolith demonstrates a large adsorption capacity(1.82 mmol/g)and fast kinetics(0.7 mmol/g/h)using a CO_(2)feed gas at 400 ppm at 25℃,one of the highest values among the shaped DAC *** of the amino-polymers during the post-printing process affects the diffusion of CO_(2),resulting in slower adsorption kinetics of pre-impregnation monoliths compared to post-impregnation *** optimal PEI/MeOH ratio for the post-impregnation solution prevents pores clogging that would affect both adsorption capacity and kinetics.

关键词： 3D printing Mixed metal oxides Amine functionalization Structured adsorbent Direct air capture

Lotus root-like RuIr alloys with close-packed(0001)branches:Strain-driven performance for acidic water oxidation

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Journal of Energy Chemistry 2024年第5期92卷 579-590页

作者： Mingyue Xiao Wanli Xu Rongchao Li Yanhui Sun Jingjun Liu Feng Liu Jun gan Shixin Gao Beijing Key Laboratory of Electrochemical Process and Technology for Materials Beijing University of Chemical TechnologyBeijing 100029China Yunnan Precious Metals Lab Kunming 650100YunnanChina

Achieving composition tunability and structure editability of nanoalloys with high level strain may be an efficient strategy to remarkably boost catalytic performance toward oxygen evolution reaction(OER)in acidic water ***,lotus root-like RuIr alloys with native micro-strain were constructed by an epitaxial growth of Ru-richened hcp-(0001)branches on Ir-richened fcc-(111)seeds using a polyol thermal synthesis *** resultant Ru_(60)Ir_(40) alloy shows an OER overpotential of 197 mV at 10 mA cm^(-2) and a Tafel slope of 46.59 mV dec^(-1),showing no obvious activity decay for 80 h continuous chronopotentiometry test in 0.5 M H_(2)SO_(4).The related characterizations including X-ray absorption fine structure(XAFS)spectroscopy and density functional theory(DFT)calculations show that that the remarkably improved activity of the lotus root-like alloy can be attributed to the(0001)facet-triggered strain,which can efficiently optimize the electronic band structure of the active metal and the weakening of the chemisorption of oxygen-containing substances to boost OER ***,this work provides a new strategy to designing a class of advanced electrocatalysts with high strain using diverse nanostructures as building materials for carbon-free clean energy conversion systems.

关键词： Rulr alloy Lotusroot-like structure Strain Oxygene volution reaction Activity

Alleviation of the plastic deformation of gel ink under strong stress through an esterification of xanthan gum reinforcing its double helix structure

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Chinese Journal of Chemical Engineering 2024年第3期67卷 49-57页

作者： Xiaokun Li Mingyi Wang Zilu Liu Song Yang Na Xu Wei Zhao gan Luo Shoujun Liu College of Chemical Engineering and Technology Taiyuan University of TechnologyTaiyuan 030024China Shanxi Engineering Center of Civil Clean Fuel Taiyuan University of TechnologyTaiyuan 030024China Shanxi Coking Coal in Yuncheng Salt Refco Group Ltd. Yuncheng 044000China

As a natural organic polymer,xanthan gum(XG)can alleviate the plastic deformation of gel ink under strong stress and realize the reasonable regulation of the rheological properties of gel ***,as the double-helix structure connected by hydrogen bonds cannot resist the mechanical environment of strong stress,XG shows poor shear *** this study,a polymer gel with interpenetrating polymer network structure was prepared by esterifying XG,taking polystyrene maleic anhydride(SMA)as the *** addition to retaining the excellent rheological properties of XG,the generated polymer gel also exhibited high shear *** optimal addition amount of the esterification reaction modifier was determined as mXG:mSMA=5:3 according to the gel ink *** this amount,the viscosity of the modified xanthan gum(SXG)gel increased to 1578.8 mPa·s and 100.7 mPa·s at shear rates of 4 s1 and 383 s1,respectively,and the shear resistance increased more than 2 times compared to the unmodified *** is because of the ester bond formed by esterification that the reaction strengthens the interaction between molecular segments,enabling the new gel to resist to strong mechanical *** new polymer gel studied in this paper and the proposed mechanism of action provide new insights for the development of high-end gel ink and also provide theoretical support for the study of rheological properties of non-Newtonian fluids.

关键词： Gel ink Xanthan gum Esterification Simulation Shear resistance Gels

Lignocellulose-Based Optical Biofilter with High Near-Infrared Transmittance via Lignin Capturing–Fusing Approach

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Research 2024年第3期2023卷 139-149页

作者： Shixu Yu Yifang Zhou Meixue gan Lu Chen Yimin Xie Yuning Zhong Qinghua Feng Chaoji Chen Hubei Provincial Key Laboratory of Green Materials for Light Industry Hubei University of TechnologyWuhan 430068China.Hubei Biomass-Resource Chemistry and Environmental Biotechnology Key LaboratorySchool of Resource and Environmental SciencesWuhan UniversityWuhan 430079China Hubei Biomass-Resource Chemistry and Environmental Biotechnology Key Laboratory School of Resource and Environmental SciencesWuhan UniversityWuhan 430079China Hubei Open University Wuhan 430074China.

Near-infrared (NIR) transparent optical filters show great promise in night vision and receiving windows. However, NIR optical filters are generally prepared by laborious, environmentally unfriendly processes that involve metal oxides or petroleum-based polymers. We propose a lignin capturing–fusing approach to manufacturing optical biofilters based on molecular collaboration between lignin and cellulose from waste agricultural biomass. In this process, lignin is captured via self-assembly in a cellulose network;then, the lignin is fused to fill gaps and hold the cellulose fibers tightly. The resulting optical biofilter featured a dense structure and smooth surface with NIR transmittance of ~90%, ultralow haze of close to 0%, strong ultraviolet-visible light blocking (~100% at 400 nm and 57.58% to 98.59% at 550 nm). Further, the optical biofilter has comprehensive stability, including water stability, solvent stability, thermal stability, and environmental stability. Because of its unique properties, the optical biofilter demonstrates potential applications in the NIR region, such as an NIR-transmitting window, NIR night vision, and privacy protection. These applications represent a promising route to produce NIR transparent optical filters starting from lignocellulose biomass waste.

关键词： transparent starting waste

Efficient implementation of majority-inverter graph logic and arithmetic functions with memristor arrays

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Science China(Information Sciences) 2024年第7期67卷 345-346页

作者： Zhouchao gan Dongdong ZHANG Chenyu ZHANG Yinghao MA Xiangshui MIAO Xingsheng WANG School of Integrated Circuits & Wuhan National Lab. for Optoelectronics Huazhong University of Science and Technology Hubei Yangtze Memory Laboratories

Memristors are characterized by several outstanding features that permit them to function both as memory and logic units, enabling logic-in-memory (LIM) computing that potentially breaks the von Neumann bottleneck. Typically,in-memory logic is categorized into stateful logic and nonstateful logic based on the physical quantities of inputs and outputs.

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Pyridinic-N doping carbon layers coupled with tensile strain of FeNi alloy for activating water and urea oxidation

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Green Energy & Environment 2024年第4期9卷 684-694页

作者： Guangfu Qian Wei Chen Jinli Chen Li Yong gan Tianqi Yu Miaojing Pan Xiaoyan Zhuo Shibin Yin Guangxi Key Laboratory of Electrochemical Energy Materials College of Chemistry and Chemical EngineeringState Key Laboratory of Processing for Non-Ferrous Metal and Featured MaterialsGuangxi University100 Daxue RoadNanning530004China Institute for Structure and Function and Department of Physics Chongqing UniversityChongqing400030China

Exploitation of oxygen evolution reaction(OER)and urea oxidation reaction(UOR)catalysts with high activity and stability at large current density is a major challenge for energy-saving H_(2) production in water ***,we use the pyridinic-N doping carbon layers coupled with tensile strain of FeNi alloy activated by NiFe_(2)O_(4)(FeNi/NiFe_(2)O_(4)@NC)for efficiently increasing the performance of water and urea *** to the tensile strain effect on FeNi/NiFe_(2)O_(4)@NC,it provides a favorable modulation on the electronic properties of the active center,thus enabling amazing OER(η_(100)=196 mV)and UOR(E_(10)=1.32 V)intrinsic ***,the carbon-coated layers can be used as armor to prevent FeNi alloy from being corroded by the electrolyte for enhancing the OER/UOR stability at large current density,showing high industrial *** work thus provides a simple way to prepare high-efficiency catalyst for activating water and urea oxidation.

关键词： Carbon-encapsulated Tensile strain Catalyst Oxygen evolution reaction Urea oxidation reaction

Research of simulation and experiment on arc characteristics of gas mechanical switch

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HIGH VOLTAGE 2024年第3期9卷 626-635页

作者： Jiang, Cheng Qu, Lu Yu, Zhangqing gan, Zhizheng Yan, Xin Zeng, Rong Huang, Yulong Li, Shaofu Tsinghua Univ Dept Elect Engn Beijing Peoples R China Southwest Univ Sci & Technol Sch Informat Engn Mianyang Peoples R China Tsinghua Univ Sichuan Energy Internet Res Inst Chengdu Peoples R China

An arc is the high-temperature discharge plasma produced in the opening process of mechanical switches, which directly affects the breaking capability of a hybrid DC circuit breaker. According to the physical mechanism of an electric arc, the construction of an arc model for simulation analysis is an important technical means in the electrical field. In this study, based on the theory of magneto hydrodynamics (MHD), a gas mechanical switch model of a natural commutation DC circuit breaker with a compound gap is established. The arc motion process under different conditions is simulated and calculated. The influence of different initial pressures, different opening speeds, and different striking currents on the arc voltage characteristics is analysed. The results show that the larger the gas pressure, the smaller the arc volume and the higher the arc voltage. The faster the opening speed, the longer the arc and the higher the arc voltage; with the increase of the current, the arc voltage increases rapidly at a low current, while the arc voltage increases slowly at a high current.

关键词： CIRCUIT-BREAKER COEFFICIENTS

Gradient layered MXene/Fe_(3)O_(4)@CNTs/TOCNF ultrathin nanocomposite paper exhibiting effective electromagnetic shielding and multifunctionality

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Nano Research 2024年第9期17卷 8233-8242页

作者： Zhengkun Ma Jingzong He Shilin Liu Xiaoxuan Qie Meiheng gan Ruonan Cheng Qilin Wu Malcolm Xing State Key Laboratory for Modification of Chemical Fibers and Polymer Materials College of Materials Science and EngineeringDonghua UniversityShanghai 201620China College of Chemistry and Chemical Engineering Donghua UniversityShanghai 201620China Department of Mechanical Engineering University of ManitobaWinnipegMB R3T 2N2Canada

As wearable electronic devices are rapidly developing,there is an urgent need for lightweight,flexible,and ultrathin multifunctional electromagnetic interference(EMI)shielding ***,the flexible ultrathin paper that combines efficient shielding and multifunctional integration remains a considerable ***,a novel MXene/Fe_(3)O_(4)@CNTs/TOCNF(MCT,MXene=transition metal carbide/carbonitride,CNTs=carbon nanotubes,TOCNF=TEMPO-oxidized cellulose nanofiber,TEMPO=2,2,6,6-tetramethylpiperidine-1-oxyl radical)nanocomposite paper with a multilayer electromagnetic gradient structure and electromagnetic dual losses was successfully prepared by a simple filtration *** from effective gradient design and adjusting the proportion of TOCNF,the composite paper(only 18μm)exhibits outstanding shielding effectiveness(SE)of 66 dB in the X-band,ultrahigh thickness-specific SE and surface-specific SE values of 3300 dB·mm-1 and 31,428 dB·cm^(2)·g^(-1)***,dehydroxylation treatment improves MCT paper's hydrophobicity,environmental stability,and mechanical strength,expanding its range of ***,the highly efficient Joule heating properties and hydrophobicity provide MCT additional de-icing *** also simulated the electromagnetic shielding effects of MCT composite paper,which was applied in *** study documents an innovative and intriguing material combination,providing a simple and effective manufacturing strategy for developing EMI shielding *** paper is highly suitable for outdoor portable or wearable electronic devices and has significant application potential in humid/severe cold environments.

关键词： cellulose fiber thin papers nanocomposites electromagnetic interference(EMI)shielding