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Density functional theory study of B- and Si-doped carbons and their adsorption interactions with sulfur compounds

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Carbon Energy 2024年第2期6卷 195-208页

作者： Peng Guo Hong Zhang Shuliang dong Libao An College of Mechanical Engineering North China University of Science and TechnologyTangshanHebeiChina College of Life Sciences North China University of Science and TechnologyTangshanHebeiChina

Understanding the adsorption interactions between carbon materials and sulfur compounds has far-reaching impacts,in addition to their well-known important role in energy storage and conversion,such as lithium-ion *** this paper,properties of intrinsic B or Si single-atom doped,and B-Si codoped graphene(GR)and graphdiyne(GDY)were investigated by using density functional theory-based calculations,in which the optimal doping configurations were explored for potential applications in adsorbing sulfur *** showed that both B or Si single-atom doping and B-Si codoping could substantially enhance the electron transport properties of GR and GDY,improving their surface ***,B and Si atoms displayed synergistic effects for the codoped configurations,where B-Si codoped GR/GDY exhibited much better performance in the adsorption of sulfurcontaining chemicals than single-atom doped *** addition,results demonstrated that,after B-Si codoping,the adsorption energy and charge transfer amounts of GDY with sulfur compounds were much larger than those of GR,indicating that B-Si codoped GDY might be a favorable material for more effectively interacting with sulfur reagents.

关键词： adsorption density functional theory doping graphdiyne graphene sulfur compounds

Optimizing urban block morphologies for net-zero energy cities:Exploring photovoltaic potential and urban design prototype

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Building Simulation 2024年第4期17卷 607-624页

作者： Xiaotian Geng dong Xie Zhonghua Gou School of Urban Design Wuhan UniversityWuhanChina

The morphology of urban areas plays a crucial role in determining solar potential,which directly affects photovoltaic capacity and the achievement of net-zero *** study focuses on the City of Melbourne to investigate the utilization of solar energy across different urban densities and proposes optimized *** analysis encompasses blocks with diverse population densities,examining medium and high-density *** utilizing a multi-objective genetic optimization approach,the urban morphology of these blocks is *** findings indicate that low-density blocks exhibit photovoltaic potential ranging from 1 to 6.6 times their total energy *** and high-density blocks achieve photovoltaic potential levels approximately equivalent to 40%-85%of their overall energy ***,significant variations in photovoltaic potential are observed among different urban forms within medium and high-density ***“elevated corners with central valley”prototype is proposed as an effective approach,enhancing the overall photovoltaic potential by approximately 14%.This study introduces novel analytical concepts,shedding light on the intricate relationship between urban morphologies and photovoltaic potential.

关键词： net-zero energy solar energy urban density urban morphology multi-objective optimization photovoltaic potential

Research on the Dynamic Compressibility of Polyurethane Microcellular Elastomer and its Application for Impact Resistance

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Chinese Journal of Polymer Science 2024年第8期42卷 1185-1197页

作者： Zhi-Ying Zhao Hao Jiang Xiao-dong Li Xu-dong Zhang Xing Su Mei-Shuai Zou School of Materials Science and Engineering Beijing Institute of TechnologyBeijing 100081China

The packaging materials with cushioning performance are used to prevent the internal contents from being damaged by the impact and vibration of external *** polyurethane microcellular elastomers(PUMEs)can absorb energy through cell collapse and molecular chain *** this study,PUMEs with different densities were investigated by scanning electron microscopy,dynamic mechanical analysis and dynamic compression *** exhibited significant im pact resistance and the maximum peak stress attenuation ratio reached 73.33%.The protective equipment was made by PUME with the optimal density of 600 kg/m^(3),and then the acceleration sensing device installed with the same protective equipment fell from a height of 3,5 and 10 m to evaluate the energy-absorbing property and reusability of *** results showed that PUMEs equipment reduced the peak acceleration of the device by 93.84%,with a maximum deviation of 9%between actual test and simulation,and shortened the impact time of first landing by 57.39%.In addition,the equipment PUMEs equipment could effectively reduce the stress on the protected items.

关键词： Polyurethane microcellular elastomer Impact velocity Stress attenuation ratio Impact resistance

Current understanding of ELF4 deficiency:a novel inborn error of immunity

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World Journal of Pediatrics 2024年第5期20卷 444-450页

作者： Hong-Qiang Du Xiao-dong Zhao Department of Rheumatology&Immunology National Clinical Research Center for Child Health and DisordersMinistry of Education Key Laboratory of Child Development and DisordersChongqing Key Laboratory of Child Rare Diseases in Infection and ImmunityChildren’s Hospital of Chongqing Medical UniversityZhongshan Er Road 136Yuzhong DistrictChongqingChina

Background ELF4 deficiency has been recently recognized as a novel disorder within the spectrum of inborn errors of immunity(IEIs),specifically categorized as a“disease of immune dysregulation.”Cases of this condition,reported by our team and others,are very limited *** such,our current knowledge of this new disease remains *** review aims to provide a brief overview of the clinical manifestations,pathogenesis,and treatment strategies for this novel *** sources A comprehensive review was conducted after an extensive literature search in the PubMed/Medline database and websites concerning transcriptional factor ELF4 and reports concerning patients with ELF4 *** search strategy was“ELF4 OR ETS-related transcription factor Elf-4 OR EL4-like factor 4 OR myeloid Elf-1-like factor”as of the time of manuscript *** The current signature manifestations of ELF4 deficiency disorder are recurrent and prolonged oral ulcer,abdominal pain,and diarrhea in pediatric *** some cases,immunodeficiency and autoimmunity can also be *** Sanger sequencing or whole exome sequencing can be used to detect variation in ELF4 *** blotting for ELF4 expression of the patient’s cells can confirm the pathogenic effect of the *** fully confirm the pathogenicity of the variant,further functional test is strongly *** and biologics are the mainstream management of ELF4 deficiency *** Pediatric males presenting with recurring ulcerations in digestive tract epithelium with or without recurrent fever should be suspected of *** atypical presentations are prominent,variations in ELF4 gene should be carefully evaluated functionally due to the complex nature of ELF4 *** of treating DEX includes use of glucocorticoid and biologics and more precise treatment needs more patients to identify and further mechanistic study.

关键词： ELF4 transcription factor Immune dysregulation Inborn errors of immunity Mechanism Recurrent infections

Changes in Spring Snow Cover over the Eastern and Western Tibetan Plateau and Their Associated Mechanism

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Advances in Atmospheric Sciences 2024年第5期41卷 959-973页

作者： Fangchi LIU Xiaojing JIA Wei dong Key Laboratory of Geoscience Big Data and Deep Resource of Zhejiang Province School of Earth SciencesZhejiang UniversityHangzhouZhejiang 310058China

The spring snow cover(SC)over the western Tibetan Plateau(TP)(TPSC)(W_TPSC)and eastern TPSC(E_TPSC)have displayed remarkable decreasing and increasing trends,respectively,during 1985–*** current work investigates the possible mechanisms accounting for these distinct TPSC *** results indicate that the decrease in W_TPSC is primarily attributed to rising temperatures,while the increase in E_TPSC is closely linked to enhanced *** circulation analysis shows that the essential system responsible for the TPSC changes is a significant anticyclonic system centered over the northwestern *** anomalous descending motion and adiabatic heating linked to this anticyclone leads to warmer temperatures and consequent snowmelt over the western ***,anomalous easterly winds along the southern flank of this anticyclone serve to transport additional moisture from the North Pacific,leading to an increase in snowfall over the eastern *** analysis reveals that the anomalous anticyclone is associated with an atmospheric wave pattern that originates from upstream *** warming of the subtropical North Atlantic(NA)sea surface temperature(SST)induces an atmospheric pattern resembling a wave train that travels eastward across the Eurasian continent before reaching the ***,the decline in winter sea ice(SIC)over the Barents Sea exerts a persistent warming influence on the atmosphere,inducing an anomalous atmospheric circulation that propagates southeastward and strengthens the northwest TP anticyclone in ***,an enhancement of subtropical stationary waves has resulted in significant increases in easterly moisture fluxes over the coastal areas of East Asia,which further promotes more snowfall over eastern TP.

关键词： snow cover Tibetan Plateau long-term changes spring

Physical informed memory networks for solving PDEs:implementation and applications

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Communications in Theoretical Physics 2024年第2期76卷 51-61页

作者： Jiuyun Sun Huanhe dong Yong Fang College of Mathematics and Systems Science Shandong University of Science and TechnologyQingdao 266590China

With the advent of physics informed neural networks(PINNs),deep learning has gained interest for solving nonlinear partial differential equations(PDEs)in recent *** this paper,physics informed memory networks(PIMNs)are proposed as a new approach to solving PDEs by using physical laws and dynamic behavior of *** the fully connected structure of the PINNs,the PIMNs construct the long-term dependence of the dynamics behavior with the help of the long short-term memory ***,the PDEs residuals are approximated using difference schemes in the form of convolution filter,which avoids information loss at the neighborhood of the sampling ***,the performance of the PIMNs is assessed by solving the Kd V equation and the nonlinear Schr?dinger equation,and the effects of difference schemes,boundary conditions,network structure and mesh size on the solutions are *** show that the PIMNs are insensitive to boundary conditions and have excellent solution accuracy even with only the initial conditions.

关键词： nonlinear partial differential equations physics informed memory networks physics informed neural networks numerical solution

Three-dimensional stability calculation method for high and large composite slopes formed by mining stope and inner dump in adjacent open pits

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International Journal of Mining Science and Technology 2024年第4期34卷 507-520页

作者： Zuchao Liang dong Wang Guanghe Li Guangyu Sun Mingyu Yu dong Xia Chunjian Ding College of Mining Engineering Liaoning Technical UniversityFuxin 123000China Inner Mongolia Pingxi Baiyinhua Coal Industry Co. Ltd.Xilingol League 026000China Guoneng Baorixile Energy Co. Ltd.Hulunbuir 021008China

The 2D limit equilibrium method is widely used for slope stability ***,with the advancement of dump engineering,composite slopes often exhibit significant 3D mechanical ***,it is of significant importance to develop an effective 3D stability calculation method for composite slopes to enhance the design and stability control of open-pit slope *** the composite slope formed by the mining stope and inner dump in Baiyinhua No.1 and No.2 open-pit coal mine as a case study,this research investigates the failure mode of composite slopes and establishes spatial shape equations for the sliding *** integrating the shear resistance and sliding force of each row of microstrip columns onto the bottom surface of the strip corresponding to the main sliding surface,a novel 2D equivalent physical and mechanical parameters analysis method for the strips on the main sliding surface of 3D sliding masses is ***,a comprehensive 3D stability calculation method for composite slopes is developed,and the quantitative relationship between the coordinated development distance and its 3D stability coefficients is *** analysis reveals that the failure mode of the composite slope is characterized by cutting-bedding sliding,with the arc serving as the side interface and the weak layer as the bottom interface,while the destabilization mechanism primarily involves shear *** spatial form equation of the sliding mass comprises an ellipsoid and weak plane *** analysis revealed that when the coordinated development distance is 1500 m,the error rate between the 3D stability calculation result and the 2D stability calculation result of the composite slope is less than 8%,thereby verifying the proposed analytical method of equivalent physical and mechanical parameters and the 3D stability calculation method for composite ***,the3D stability coefficient of the composite slope exhibits an exponential co

关键词： Composite slope Destabilization mechanism 3D mechanical effect Three-dimensional stability Coordinated development distance

Morphology and photocatalytic tetracycline degradation of g-C_(3)N_(4) optimized by the coal gangue

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Chinese Journal of Structural Chemistry 2024年第2期43卷 38-48页

作者： Kai Han Guohui dong Ishaaq Saeed Tingting dong Chenyang Xiao School of Environmental Science and Engineering Shaanxi University of Science and TechnologyXi'an710021China

Coal gangue(CG),a solid waste from coal mining and processing,has raised concerns about its environmental *** carbon nitride(g-C_(3)N_(4))is promising for photocatalytic decomposition of organic pollutants,but its performance is hampered by its inherent *** this study,the compound of coal gangue and g-C_(3)N_(4)was formed by in-situ loading g-C_(3)N_(4)on the surface of coal *** recombination,the morphology of g-C_(3)N_(4)changes from block structure to tremella *** change not only increases the specific surface area of g-C_(3)N_(4),but also broadens the light absorption spectrum of g-C_(3)N_(4).Compared with original g-C_(3)N_(4),the photo-current of the complex in visible light is increased twice,and the tetracycline(TC)degradation rate is 2.1 times *** structure,optical properties,band structure,morphology and charge transfer mechanism of the composite were analyzed by a series of characterization *** is found that coal gangue can promote the space charge transfer and separation of g-C_(3)N_(4),and the cyclic test compound has good activity *** this paper,a strategy of comprehensive utilization of coal gangue is proposed,which can not only reduce the envi-ronmental risk of coal gangue,but also provide carbon nitride(CN)based photocatalytic materials with superior photocatalytic properties.

关键词： Coal gangue g-C_(3)N_(4) Tetracycline Photocatalytic Adsorption sites

Investigation of high rate mechanical flow followed by ignition for high-energy propellant under dynamic extrusion loading

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Defence Technology（防务技术） 2024年第2期32卷 336-347页

作者： Liying dong Yanqing Wu Kun Yang Xiao Hou State Key Laboratory of Explosion Science and Technology Beijing Institute of TechnologyBeijing 100081China School of Aerospace Engineering Beijing Institute of TechnologyBeijing 100081China

Investigating the ignition response of nitrate ester plasticized polyether(NEPE) propellant under dynamic extrusion loading is of great significant at least for two cases. Firstly, it helps to understand the mechanism and conditions of unwanted ignition inside charged propellant under accident ***, evaluates the risk of a shell crevice in a solid rocket motor(SRM) under a falling or overturning scene. In the present study, an innovative visual crevice extrusion experiment is designed using a dropweight apparatus. The dynamic responses of NEPE propellant during extrusion loading, including compaction and compression, rapid shear flow into the crevice, stress concentration, and ignition reaction, have been firstly observed using a high-performance high-speed camera. The ignition reaction is observed in the triangular region of the NEPE propellant sample above the crevice when the drop weight velocity was 1.90 m/s. Based on the user material subroutine interface UMAT provided by finite element software LS-DYNA, a viscoelastic-plastic model and dual ignition criterion related to plastic shear dissipation are developed and applied to the local ignition response analysis under crevice extrusion conditions. The stress concentration occurs in the crevice location of the propellant sample, the shear stress is relatively large, the effective plastic work is relatively large, and the ignition reaction is easy to occur. When the sample thickness decreases from 5 mm to 2.5 mm, the shear stress increases from 22.3 MPa to 28.6 MPa, the critical value of effective plastic work required for ignition is shortened from 1280 μs to 730 μs, and the triangular area is easily triggering an ignition reaction. The propellant sample with a small thickness is more likely to stress concentration, resulting in large shear stress and effective work, triggering an ignition reaction.

关键词： NEPE propellant Crevice extrusion Shear flow Sample thickness Ignition reaction