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Theoretical predict structure and property of the novel CL-20/2,4-DNI cocrystal by systematic search approach

Defence Technology（防务技术） 2022年第6期18卷 907-917页

作者： Hao-jie Li jian-chao Liu Li Yang Zhen-zhan Yan Yue-wen Lu ji-min han Xiao-ting Ren Wei Li State Key Laboratory of Explosion Science and Technology Beijing Institute of TechnologyBeijing100081China Science and Technology on Aerospace Chemical Power Laboratory Hubei Institute of Aerospace ChemotechnologyXiangyang441003HubeiChina

Cocrystallization integrates the merits of high energy and insensitivity between energetic molecules to obtain energetics with satisfying ***,how to obtain supramolecular synthons accurately and rapidly for predicting the structure and property of cocrystal remains a challenging *** this research,an efficient systematic search approach to predict CL-20/2,4-DNI cocrystal has been proposed that 2,4-DNI revolves around CL-20 with a stoichiometric ratio of 1:1 in accordance with the specified rules(hydrogen bond length:2.2-3.0 Å;search radius:6.5 Å;the number of hydrogen bond:1-3).Eight possible supramolecular synthons were obtained by combining quantum chemistry with molecular *** structure prediction indicated that there are four structures in cocrystal,namely P21/c,P212121,Pbca and Pna21,and CL-20/2,4-DNI cocrystal is likely to be P21/c and the corresponding cell parameters are Z=4,a=8.28 Å,b=12.17 Å,c=20.42 Å,α=90°,β=96.94°,γ=90°,and ρ=1.9353 g/cm^(3).To further study the intermolecular interaction of CL-20/2,4-DNI cocrystal,a series of theoretical analyses were employed including intermolecular interaction energy,electrostatic potential(ESP),Density of State(DOS),Hirshfeld surface *** C-H…O hydrogen bonds are demonstrated as the predominant driving forces in the cocrystal *** mechanical properties and detonation properties of CL-20/2,4-DNI cocrystal implies that the cocrystal shows better ductility and excellent detonation performances(9257 m/s,39.27 GPa)and can serve as a promising energetic *** structure predicted was compared with the experimental one to verify the accuracy of systematic search *** is a less than 8.8%error between experiment and predict results,indicating the systematic search approach has extremely high reliability and *** systematic search approach can be a new strategy to search supramolecular synthons and identify structures effectively and does have t

关键词： CL-20 2,4-DNI Cocrystal Intermolecular interaction Systematic search

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A Tri-mode of Mock-Walker Cells

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Advances in Atmospheric Sciences 2024年第4期41卷 671-679页

作者： han QIN ji NIE Zhiyong MENG Laboratory for Climate and Ocean-Atmosphere Studies Department of Atmospheric and Oceanic SciencesSchool of PhysicsPeking UniversityBeijing 100871China China Meteorological Administration Tornado Key Laboratory Foshan 528061China

This work uses cloud-resolving simulations to study mock-Walker cells driven by a specified sea surface temperature(SST).The associated precipitation in the mock-Walker cells exhibits three different modes,including a single peak of precipitation over the SST maximum(mode 1),symmetric double peaks of precipitation straddling the SST maximum(mode 2),and a single peak of precipitation on one side of the SST maximum(mode 3).The three modes are caused by three distinct convective activity center migration *** indicate that the virtual effect of water vapor plays an important role in differentiating the three *** the SST gradient is large,the virtual effect may be strong enough to overcome the temperature effect,generating a low-level low-pressure anomaly below the ascending branch of the Walker cell off the *** results here highlight the importance of the virtual effect of water vapor and its interaction with convection and large-scale circulation in the Walker circulation.

关键词： Walker circulation cloud-resolving simulation virtual effect

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Compound Product of Hypermatrices

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Journal of Systems Science & Complexity 2024年第1期37卷 169-183页

作者： CHENG Daizhan MENG min ZhanG Xiao ji Zhengping Key Laboratory of Systems and Control Academy of Mathematics and Systems ScienceChinese Academy of SciencesBeijing 100190China Department of Control Science and Engineering School of Electronics and Information EngineeringTongji UniversityShanghai 201210China National Center for Mathematics and Interdisciplinary Sciences Chinese Academy of SciencesBeijing 100190China School of Mathematical Sciences University of Chinese Academy of SciencesBeijing 100149China.

The semi-tensor product(STP)of matrices is generalized to multidimensional arrays,called the compound product of *** product is first defined for three-dimensional hypermatrices with compatible orders and then extended to general *** different types of hyperdeterminants are introduced and certain properties are *** Lie groups and Lie algebras corresponding to the hypermatrix products are ***,these results are applied to dynamical systems.

关键词： Compound semi-tensor product hyperdeterminants hypereigenvalues and hypereigenvectors hypergeneral linear groups hypermatrices.

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Monothetic and conductive network and mechanical stress releasing layer on micron-silicon anode enabling high-energy solid-state battery

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Rare Metals 2024年第3期43卷 1017-1029页

作者： Xiang han min Xu Lan-Hui Gu Chao-Fei Lan min-Feng Chen Jun-jie Lu Bi-Fu Sheng Peng Wang Song-Yan Chen ji-Zhang Chen College of Materials Science and Engineering Co-Innovation Center of Efficient Processing and Utilization of Forestry ResourcesNanjing Forestry UniversityNanjing210037China Department of Physics Xiamen UniversityXiamen361005China Western Digital Corporation MilpitasCA95035USA

Silicon has ultrahigh capacity,dendrite-free alloy lithiation mechanism and low cost and has been regarded as a promising anode candidate for solid-state *** to the low infiltration of solid-state electrolyte(SSE),not the unstable solid-electrolyte interphase(SEI),but the huge stress during lithiation-and delithiation-induced particle fracture and conductivity lost tend to be the main *** this study,starting with micron-Si,a novel monothetic carbon conductive framework and a MgO coating layer are designed,which serve as electron pathway across the whole electrode and stress releasing layer,*** addition,the in situ reaction between Si and SSE helps to form a LiF-rich and mechanically stable SEI *** a result,the mechanical stability and charge transfer kinetics of the uniquely designed Si anode are significantly ***,high initial Coulombic efficiency,high capacity and durable cycling stability can be achieved by applying the Si@MgO@C anode in *** example,high specific capacity of 3224.6 mAh·g^(-1)and long cycling durability of 200 cycles are *** work provides a new concept for designing alloy-type anode that combines surface coating on particle and electrode structure design.

关键词： Lithium-ion battery(LIB) Solid-state electrolyte(SSE) Silicon anode Stress relief Coating

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Identifying and localizing of seismogenic electromagnetic anomalies from data observed by permanent MT stations

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Science China Earth Sciences 2024年第5期67卷 1698-1713页

作者： Bing han Wenbao HU Guoze ZHAO ji TANG State Key Laboratory of Earthquake Dynamics Institute of GeologyBeijing 100029China Key Laboratory of Exploration Technologies for Oil and Gas Resources of ministry of Education Yangtze UniversityWuhan 430100China

In this research, an arbitrarily oriented electric dipole at subsurface is used to simulate Seismogenic Electromagnetic(SEM) radiation emanating from a seismic zone during its gestation phase. Analytical synthesis of responses at the Lijiang magnetotelluric(MT) station has revealed that SEM radiation could induce identifiable anomalies in the electromagnetic(EM)spectrum, apparent resistivity and phase within specific frequency bands. Background variations were extracted from long-term observation data of Dali and Lijiang MT stations, enabling the identification of SEM anomalies related to the Yunlong and Yangbi earthquakes. Multiple parameters of dipole sources at subsurface were obtained by applying the Differential Ant Colony Optimization(DACO) algorithm to anomalous data of two stations with multi-frequencies and various response functions. The spatial distribution of these predicted dipoles is predominantly clustered in or around the seismogenic area, with their azimuthal orientation aligning towards the seismogenic fault in general. This study has demonstrated the potential of using subsurface electric dipole simulations for SEM radiation analysis, offering a feasible approach for the prediction and understanding of seismogenic zones.

关键词： MT responses Identifying SEM anomaly Vector electric dipole responses Localizing SEM sources by inversion

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Endogenous Trypsin Triggers Free Fluoride Release from Antarctic Krill(Euphausia superba)Cuticle

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Journal of Ocean University of China 2024年第3期23卷 766-774页

作者： PENG Yuanhuai ji Wei ji Hongwu han Zhiping ZhanG Shiqi WEN Yaping College of Food Science and Engineering Lingnan Normal UniversityZhanjiang 524048China College of Biological and Food Engineering Guangdong University of EducationGuangzhou 510303China Guangdong Provincial Key Laboratory of Aquatic Products Processing and Safety Guangdong Ocean UniversityZhanjiang 524088China College of Food Science and Technology Guangdong Ocean UniversityZhanjiang 524088China College of Continuing Education Lingnan Normal UniversityZhanjiang 524048China

During postmortem storage,fluoride in Antarctic krill can be enriched in the ***,as the most important digestive enzyme in Antarctic krill with a high activity in low temperature,plays a potential role in this *** this study,endogenous trypsin was purified and its properties were *** involvement of trypsin in the generation of free fluoride from Antarctic krill cuticle was *** microstructure before and after hydrolysis was compared with scanning electron microscopy,and the ash samples of the hydrolyzed Antarctic krill cuticle were analyzed with X-ray diffraction,Fourier transform infrared spectroscopy,and electron dispersive spectroscopy,*** spectrometry analysis and inhibition tests confirmed that the purified enzyme was endogenous *** of the present study indicated that trypsin digestion caused the increases of the concentrations of both fluoride ions and free amino N simultaneously,while the protein coated on the cuticle surface was dissolved ***,no compositional change was detected in the cuticle inorganic *** findings suggest that trypsin triggered free fluoride release from Antarctic krill *** addition,the kinetics of free fluoride release could be described by the equation C_(W)=(1-0.97^(-0.006t)-0.03e^(0.0558t))×337.53+*** present study improved the understanding of the role of trypsin in free fluoride release from Antarctic krill cuticle,facilitating future studies aimed at reducing the fluoride content in krill protein during Antarctic krill processing.

关键词： Antarctic krill cuticle fluoride trypsin

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Sustainable and practical semi-heterogeneous photosynthesis of 5-amino-1,2,4-thiadiazoles over WS_(2)/TEMPO

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Chinese Chemical Letters 2024年第8期35卷 250-253页

作者： jia-Cheng Hou Hong-Tao ji Yu-han Lu jia-Sheng Wang Yao-Dan Xu Yan-Yan Zeng Wei-min He School of Chemistry and Chemical Engineering University of South ChinaHengyang 421001China

An eco-friendly and practical method for the clean preparation of 5-amino-1,2,4-thiadiazoles was *** WS_(2)as the semiconductor photocatalyst,both TEMPO and O_(2)(in air)as the redox catalysts,a variety of thiadiazoles were semi-heterogeneously formed in high to quantitative yields and could be easily collected by CPME extraction and ***,the catalytic system can be reusable for at least 5 reaction runs.

关键词： Green chemistry Thiadiazoles Heterogeneous catalyst Redox catalyst Extraction

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Differential Operator Approach to■quantum Groups and Their Oscillator Representations

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Acta Mathematica Sinica,English Series 2024年第5期40卷 1360-1374页

作者： Zhao Bing FAN ji Cheng GENG Shao Long han College of Mathematical Science Harbin Engineering UniversityHarbin 150001P.R.China

For a quasi-split Satake diagram,we define a modified q-Weyl algebra,and show that there is an algebra homomorphism between it and the corresponding■quantum *** other words,we provide a differential operator approach to■quantum ***,the oscillator representations of■quantum groups are *** crystal basis of the irreducible subrepresentations of these oscillator representations are constructed.

关键词： ■quantum group differential operator oscillator representation crystal basis

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Time-History Dynamic Characteristics of Reinforced Soil-Retaining Walls

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Structural Durability & Health Monitoring 2024年第6期18卷 853-869页

作者： Lianhua Ma min Huang Linfeng han Department of Building and Environmental Safety Chongqing Vocational Institute of Safety&TechnologyChongqing404120China National Engineering Research Center for Inland Waterway Regulation Chongqing Jiaotong UniversityChongqing400074China

Given the complexities of reinforced soil materials’constitutive relationships,this paper compares reinforced soil composite materials to a sliding structure between steel bars and soil and proposes a reinforced soil constitutive model that takes this sliding into account.A finite element dynamic time history calculation software for composite response analysis was created using the Fortran programming language,and time history analysis was performed on reinforced soil retaining walls and gravity retaining *** vibration time histories of reinforced soil retaining walls and gravity retaining walls were computed,and the dynamic reactions of the two types of retaining walls to vibration were compared and *** dynamic performance of reinforced earth retaining walls was evaluated.

关键词： Reinforced earth retaining walls time history dynamic analysis finite element

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Organic Integration of Traditional Chinese and Western Medicines—Future of Clinical Practice Guidelines of Integrated Traditional Chinese and Western Medicines

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Chinese Journal of Integrative Medicine 2024年第4期30卷 359-365页

作者： XIE Ying-lan han Fei jiN Ying-hui DING Yan-bing GUO jing ji Dong-xiao ZhanG Teng CHENXiao-min ShanG Hong-cai Department of Traditional Chinese Medicine Encephalopathy Hubei Provincial Hospital of Traditional Chinese MedicineWuhan(430074)China Department of Traditional Chinese Medicine Encephalopathy Hubei Province Traditional Chinese Medicine Research InstituteWuhan(430074)China Xuanwu Hospital of Traditional Chinese Medicine Beijing(100000)China Center for Evidence-Based and Translational Medicine Zhongnan Hospital of Wuhan UniversityWuhan(430074)China College of Acupuncture and Massage College of Health and RehabilitationNanjing University of Chinese MedicineNanjing(210023)China Department of Ophthalmology Huaihe Hospital of Henan UniversityKaifengHenan Province(475000)China ministry of Education and Beijing Key Laboratory of Internal Medicine of Traditional Chinese Medicine Dongzhimen Hospital of Beijing University of Traditional Chinese Medicine/Ministry of Education and Beijing Key Laboratory of Internal Medicine of Traditional Chinese MedicineBeijing(100700)China

The transformation and implementation of clinical practice guidelines for integrated traditional Chinese medicine(TCM)and Western medicine(WM)is crucial to the adoption of medical science and technological findings and is an important way for TCM to be made available to the ***,clinical practice guidelines(CPGs)of TCM and WM integration in recent years was analyzed to clarify the current situation and problems in the existing guidelines according to the following four perspectives:(1)perspective of TCM and WM integration in guidelines,(2)diagnosis Using integrated TCM and WM,(3)integration of TCM and WM treatment,(4)promoting TCM and WM ***,the information and quality evaluation of CPGs for integrated Chinese and Western medicine in 2020–2022 were analyzed to explore the degree and methods of integration of Chinese and Western medicine *** last this study aimed to lay a foundation for the further establishment of Chinese characteristic,repeatable,and calculable clinical practice guidelines of TCM and WM integration.

关键词： clinical practice guidelines integrated traditional Chinese and Western medicine organic integration

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