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Applications of Potential Theoretic Mother Bodies in Electrostatics
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作者 Nhan T. Tran 《American Journal of Computational Mathematics》 2017年第4期481-494,共14页
Any polyhedron accommodates a type of potential theoretic skeleton called a mother body. The study of such mother bodies was originally from Mathematical Physics, initiated by Zidarov [1] and developed by Bj&ouml;... Any polyhedron accommodates a type of potential theoretic skeleton called a mother body. The study of such mother bodies was originally from Mathematical Physics, initiated by Zidarov [1] and developed by Bj&ouml;rn Gustafson and Makoto Sakai [2]. In this paper, we attempt to apply the brilliant idea of mother body to Electrostatics to compute the potentials of electric fields. 展开更多
关键词 NEWTONIAN Kernel POTENTIAL MOTHER Body Convex POLYHEDRON Geometry GEOPHYSICS electrostatics
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National standardization TC on electrostatics established
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《China Standardization》 2022年第5期10-10,共1页
The national standardization technical committee on electrostatics,SAC/TC 597,was set up by Standardization Administration of China(SAC)recently.The Ministry of Industry and Information Technology(MIIT)is in charge of... The national standardization technical committee on electrostatics,SAC/TC 597,was set up by Standardization Administration of China(SAC)recently.The Ministry of Industry and Information Technology(MIIT)is in charge of its routine management and operational guidance,and China Electronics Standardization Institute(CESl)undertakes the secretariat. 展开更多
关键词 ELECTROSTATIC ROUTINE STANDARDIZATION
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Fractal dynamics and computational analysis of local fractional Poisson equations arising in electrostatics
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作者 Jagdev Singh Hassan Kamil Jassim +1 位作者 Devendra Kumar Ved Prakash Dubey 《Communications in Theoretical Physics》 SCIE CAS CSCD 2023年第12期12-18,共7页
In this paper,the local fractional natural decomposition method(LFNDM)is used for solving a local fractional Poisson equation.The local fractional Poisson equation plays a significant role in the study of a potential ... In this paper,the local fractional natural decomposition method(LFNDM)is used for solving a local fractional Poisson equation.The local fractional Poisson equation plays a significant role in the study of a potential field due to a fixed electric charge or mass density distribution.Numerical examples with computer simulations are presented in this paper.The obtained results show that LFNDM is effective and convenient for application. 展开更多
关键词 poisson equation local fractional natural transform adomian decomposition method local fractional derivative electrostatics fractal media
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Triboelectric‘electrostatic tweezers'for manipulating droplets on lubricated slippery surfaces prepared by femtosecond laser processing 被引量:1
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作者 Jiale Yong Xinlei Li +5 位作者 Youdi Hu Yubin Peng Zilong Cheng Tianyu Xu Chaowei Wang Dong Wu 《International Journal of Extreme Manufacturing》 SCIE EI CAS CSCD 2024年第3期411-426,共16页
The use of‘Electrostatic tweezers'is a promising tool for droplet manipulation,but it faces many limitations in manipulating droplets on superhydrophobic surfaces.Here,we achieve noncontact and multifunctional dr... The use of‘Electrostatic tweezers'is a promising tool for droplet manipulation,but it faces many limitations in manipulating droplets on superhydrophobic surfaces.Here,we achieve noncontact and multifunctional droplet manipulation on Nepenthes-inspired lubricated slippery surfaces via triboelectric electrostatic tweezers(TETs).The TET manipulation of droplets on a slippery surface has many advantages over electrostatic droplet manipulation on a superhydrophobic surface.The electrostatic field induces the redistribution of the charges inside the neutral droplet,which causes the triboelectric charged rod to drive the droplet to move forward under the electrostatic force.Positively or negatively charged droplets can also be driven by TET based on electrostatic attraction and repulsion.TET enables us to manipulate droplets under diverse conditions,including anti-gravity climb,suspended droplets,corrosive liquids,low-surface-tension liquids(e.g.ethanol with a surface tension of 22.3 mN·m^(-1)),different droplet volumes(from 100 nl to 0.5 ml),passing through narrow slits,sliding over damaged areas,on various solid substrates,and even droplets in an enclosed system.Various droplet-related applications,such as motion guidance,motion switching,droplet-based microreactions,surface cleaning,surface defogging,liquid sorting,and cell labeling,can be easily achieved with TETs. 展开更多
关键词 triboelectric electrostatic tweezer droplet manipulation slippery surface superhydrophobic surface femtosecond laser
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Electrostatic Interaction-directed Construction of Hierarchical Nanostructured Carbon Composite with Dual Electrical Conductive Networks for Zinc-ion Hybrid Capacitors with Ultrastability 被引量:1
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作者 Changyu Leng Zongbin Zhao +5 位作者 Xuzhen Wang Yuliya V.Fedoseeva Lyubov G.Bulusheva Alexander V.Okotrub Jian Xiao Jieshan Qiu 《Energy & Environmental Materials》 SCIE EI CAS CSCD 2024年第1期184-192,共9页
Metal-organic framework(MOF)-derived carbon composites have been considered as the promising materials for energy storage.However,the construction of MOF-based composites with highly controllable mode via the liquid-l... Metal-organic framework(MOF)-derived carbon composites have been considered as the promising materials for energy storage.However,the construction of MOF-based composites with highly controllable mode via the liquid-liquid synthesis method has a great challenge because of the simultaneous heterogeneous nucleation on substrates and the self-nucleation of individual MOF nanocrystals in the liquid phase.Herein,we report a bidirectional electrostatic generated self-assembly strategy to achieve the precisely controlled coatings of single-layer nanoscale MOFs on a range of substrates,including carbon nanotubes(CNTs),graphene oxide(GO),MXene,layered double hydroxides(LDHs),MOFs,and SiO_(2).The obtained MOF-based nanostructured carbon composite exhibits the hierarchical porosity(V_(meso)/V_(micro)∶2.4),ultrahigh N content of 12.4 at.%and"dual electrical conductive networks."The assembled aqueous zinc-ion hybrid capacitor(ZIC)with the prepared nanocarbon composite as a cathode shows a high specific capacitance of 236 F g^(-1)at 0.5 A g^(-1),great rate performance of 98 F g^(-1)at 100 A g^(-1),and especially,an ultralong cycling stability up to 230000 cycles with the capacitance retention of 90.1%.This work develops a repeatable and general method for the controlled construction of MOF coatings on various functional substrates and further fabricates carbon composites for ZICs with ultrastability. 展开更多
关键词 carbon composite electrostatic interaction metal-organic framework coating SELF-ASSEMBLY zinc-ion hybrid capacitor
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Effects of anions on the structural regulation of Zn‑salen‑modified metal‑organic cage
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作者 GUO Qiaojia CAI Junkai DUAN Chunying 《无机化学学报》 SCIE CAS CSCD 北大核心 2024年第11期2203-2211,共9页
By virtue of a 3∶1 complementary coordination strategy,a chiral heteroleptic metal-organic cage that con-tains divergent functional units,Pd‑R(Zn),was precisely constructed via self-assembly of monodentate variationa... By virtue of a 3∶1 complementary coordination strategy,a chiral heteroleptic metal-organic cage that con-tains divergent functional units,Pd‑R(Zn),was precisely constructed via self-assembly of monodentate variational Zn-salen ligands RZn and NADH(reduced nicotinamide adenine dinucleotide)mimic modified tridentate ligands with square-planar Pd ions.UV-Vis and luminescence spectra experiments reveal that different anions could selec-tively interact with different sites of Zn-salen modified metal-organic cages to achieve the structural regulation of cage compound,by using the differentiated host-guest electrostatic interactions of counter ions with metal-organic hosts.Compared to other anions,the presence of chloride ions caused the most significant fluorescence emission enhancement of Pd‑R(Zn),meanwhile,the UV-Vis absorption band attributed to the salen aromatic backbone showed an absorption decrease,and the metal-to-ligand induced peak displayed a blue shift effect.Circular dichro-ism and ^(1)H NMR spectra further demonstrate that the introduction of chloride anions is beneficial to keeping a more rigid scaffold. 展开更多
关键词 metal-organic cage Zn-salen host-guest electrostatic interaction ANIONS structural regulation
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Beamline design for multipurpose muon beams at CSNS EMuS
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作者 Yang Hong Ying-Peng Song +3 位作者 Lu-Ping Zhou Jing-Yu Tang Zhi-Hao Zhou Nikolaos Vassilopoulos 《Nuclear Science and Techniques》 SCIE EI CAS CSCD 2024年第5期1-12,共12页
A new muon beam facility,called the Experimental Muon Source(EMuS),was proposed for construction at the China Spallation Neutron Source(CSNS).The design of the complex muon beamlines for the EMuS baseline scheme,which... A new muon beam facility,called the Experimental Muon Source(EMuS),was proposed for construction at the China Spallation Neutron Source(CSNS).The design of the complex muon beamlines for the EMuS baseline scheme,which is based on superconducting solenoids,superferric dipoles and room-temperature magnets,is presented herein.Various muon beams,including surface muons,decay muons and low energy muons,have been developed for multipurpose applications.The optics design and simulation results of the trunk beamline and branch beamlines are presented.With a proton beam power of 25 kW at a standalone target station that consists of a conical graphite target and high-field superconducting solenoids,the muon beam intensity in the trunk beamline varies from 10^(7)/s for surface muons to 10^(10)/s for high-momentum decay muons.And at the endstations,these values vary from 10^(5)/s for surface muons to 10^(8)/s for decay muons. 展开更多
关键词 Surface muons Decay muons Muon beamline Superconducting solenoids Multi-channel electrostatic separator
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Accelerating lithium-sulfur battery reaction kinetics and inducing 3D deposition of Li_(2)S using interactions between Fe_(3)Se_(4)and lithium polysulfides
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作者 Yihan Lin Liheng Li +5 位作者 Longjie Tan Yongliang Li Xiangzhong Ren Peixin Zhang Chuanxin He Lingna Sun 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2024年第8期540-553,I0012,共15页
Although lithium-sulfur batteries(LSBs)exhibit high theoretical energy density,their practical application is hindered by poor conductivity of the sulfur cathode,the shuttle effect,and the irreversible deposition of L... Although lithium-sulfur batteries(LSBs)exhibit high theoretical energy density,their practical application is hindered by poor conductivity of the sulfur cathode,the shuttle effect,and the irreversible deposition of Li_(2)S.To address these issues,a novel composite,using electrospinning technology,consisting of Fe_(3)Se_(4)and porous nitrogen-doped carbon nanofibers was designed for the interlayer of LSBs.The porous carbon nanofiber structure facilitates the transport of ions and electrons,while the Fe_(3)Se_(4)material adsorbs lithium polysulfides(LiPSs)and accelerates its catalytic conversion process.Furthermore,the Fe_(3)Se_(4)material interacts with soluble LiPSs to generate a new polysulfide intermediate,Li_(x)FeS_(y)complex,which changes the electrochemical reaction pathway and facilitates the three-dimensional deposition of Li_(2)S,enhancing the reversibility of LSBs.The designed LSB demonstrates a high specific capacity of1529.6 mA h g^(-1)in the first cycle at 0.2 C.The rate performance is also excellent,maintaining an ultra-high specific capacity of 779.7 mA h g^(-1)at a high rate of 8 C.This investigation explores the mechanism of the interaction between the interlayer and LiPSs,and provides a new strategy to regulate the reaction kinetics and Li_(2)S deposition in LSBs. 展开更多
关键词 Lithium-sulfur batteries Polysulfide intermediates Li_(2)S electrodeposition INTERLAYERS Electrostatic spinning Adsorption Catalysis
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Nondestructive and active interrogation system for special nuclear material:proof of principle and initial results
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作者 Mahmoud Bakr Kai Masuda +3 位作者 Yoshiyuki Takahashi Tsuyoshi Misawa Norio Yamakawa Tomas Scott 《Nuclear Science and Techniques》 SCIE EI CAS CSCD 2024年第5期216-225,共10页
Herein,we employ the threshold energy neutron analysis(TENA)technique to introduce the world's first active interrogation system to detect special nuclear materials(SNMs),including U-235 and Pu-239.The system util... Herein,we employ the threshold energy neutron analysis(TENA)technique to introduce the world's first active interrogation system to detect special nuclear materials(SNMs),including U-235 and Pu-239.The system utilizes a DD neutron generator based on inertial electrostatic confinement(IEC)to interrogate suspicious objects.To detect secondary neutrons produced during fission reactions induced in SNMs,a tensioned metastable fluid detector(TMFD)is employed.The current status of the system's development is reported in this paper,accompanied by the results from experiments conducted to detect 10 g of highly enriched uranium(HEU).Notably,the experimental findings demonstrate a distinct difference in the count rates of measurements with and without HEU.This difference in count rates surpasses two times the standard deviation,indicating a confidence level of more than 96% for identifying the presence of HEU.The paper presents and extensively discusses the proof-of-principle experimental results,along with the system's planned trajectory. 展开更多
关键词 Special nuclear materials Uranium detection Inertial electrostatic confinement fusion TENA HEU CTMFD
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Ion emission from warm dense matter produced by irradiation with a soft x-ray free-electron laser
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作者 Josef Krása Tomás Burian +33 位作者 Vera Hájková Jaromír Chalupský Šimon Jelínek Katerina Frantálová Michal Krupka Zuzana Kuglerová Sushil Kumar Singh Vojtech Vozda Ludek Vysín MichalŠmíd Pablo Perez-Martin Marion Kühlman Juan Pintor Jakub Cikhardt Matthias Dreimann Dennis Eckermann Felix Rosenthal Sam M.Vinko Alessandro Forte Thomas Gawne Thomas Campbell Shenyuan Ren YuanFeng Shi Trevor Hutchinson Oliver Humphries Thomas Preston Mikako Makita Motoaki Nakatsutsumi Xiayun Pan Alexander Köhler Marion Harmand Sven Toleikis Katerina Falk Libor Juha 《Matter and Radiation at Extremes》 SCIE EI CSCD 2024年第1期71-84,共14页
We report on an experiment performed at the FLASH2 free-electron laser(FEL)aimed at producing warm dense matter via soft x-ray isochoric heating.In the experiment,we focus on study of the ions emitted during the soft ... We report on an experiment performed at the FLASH2 free-electron laser(FEL)aimed at producing warm dense matter via soft x-ray isochoric heating.In the experiment,we focus on study of the ions emitted during the soft x-ray ablation process using time-of-flight electron multipliers and a shifted Maxwell–Boltzmann velocity distribution model.We find that most emitted ions are thermal,but that some impurities chemisorbed on the target surface,such as protons,are accelerated by the electrostatic field created in the plasma by escaped electrons.The morphology of the complex crater structure indicates the presence of several ion groups with varying temperatures.We find that the ion sound velocity is controlled by the ion temperature and show how the ion yield depends on the FEL radiation attenuation length in different materials. 展开更多
关键词 ELECTROSTATIC emitted chemi
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A new electric field mill array with each of the mill’s rotor controlled precisely by a GPS module:Equipment and initial results
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作者 Kozo Yamashita Hironobu Fujisaka +4 位作者 DaoHong Wang Hiroyuki Iwasaki Kazuo Yamamoto Koichiro Michimoto Masashi Hayakawa 《Earth and Planetary Physics》 EI CAS CSCD 2024年第2期423-435,共13页
We have newly designed an electrostatic sensor,called an electric field mill(EFM),to simplify the estimation of the charge position and charge amount transferred by lightning discharges.It is necessary for this remote... We have newly designed an electrostatic sensor,called an electric field mill(EFM),to simplify the estimation of the charge position and charge amount transferred by lightning discharges.It is necessary for this remote estimation of the transferred charge to measure electric field changes caused by charge loss at the time of a lightning strike at multiple locations.For multiple-station measurement of electric field changes,not only speed but also phase for exposure and shielding of the sensing plates inside each EFM of the array should be synchronized to maintain the sensitivities of the deployed instruments.Currently,there is no such EFM with specified speed and phase control performance of the rotary part.Thus,we developed a new EFM in which the rotary mechanism was controlled consistently to within 3%error by a GPS module.Five EFMs had been distributed in the Hokuriku area of Japan during the winter season of 2022-2023 for a test observation.Here we describe the design and a simple calibration method for our new EFM array.Data analysis method based on the assumption of a simple monopole charge structure is also summarized.For validation,locations of assumed point charges were compared with three-dimensional lightning mapping data estimated by radio observations in the MF-HF bands.Initial results indicated the validity to estimate transferred charge amounts and positions of winter cloud-to-ground lightning discharges with our new EFM array. 展开更多
关键词 LIGHTNING electrostatic field electric field mill electric field change
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Gyrokinetic simulations of the kinetic electron effects on the electrostatic instabilities on the ITER baseline scenario
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作者 Debing ZHANG Pengfei ZHAO +2 位作者 Yingfeng XU Lei YE Xianmei ZHANG 《Plasma Science and Technology》 SCIE EI CAS CSCD 2024年第9期109-124,共16页
The linear and nonlinear simulations are carried out using the gyrokinetic code NLT for the electrostatic instabilities in the core region of a deuterium plasma based on the International Thermonuclear Experimental Re... The linear and nonlinear simulations are carried out using the gyrokinetic code NLT for the electrostatic instabilities in the core region of a deuterium plasma based on the International Thermonuclear Experimental Reactor(ITER)baseline scenario.The kinetic electron effects on the linear frequency and nonlinear transport are studied by adopting the adiabatic electron model and the fully drift-kinetic electron model in the NLT code,respectively.The linear simulations focus on the dependence of linear frequency on the plasma parameters,such as the ion and electron temperature gradientsκ_(Ti,e)≡R=L_(Ti,e),the density gradientκ_(n)≡R/L_(n)and the ion-electron temperature ratioτ=T_(e)=T_(i).Here,is the major radius,and T_(e)and T_(i)denote the electron and ion temperatures,respectively.L_(A)=-(δ_(r)lnA)^(-1)is the gradient scale length,with denoting the density,the ion and electron temperatures,respectively.In the kinetic electron model,the ion temperature gradient(ITG)instability and the trapped electron mode(TEM)dominate in the small and large k_(θ)region,respectively,wherek_(θ)is the poloidal wavenumber.The TEMdominant region becomes wider by increasing(decreasing)κ_(T_(e))(κ_(T_(i)))or by decreasingκ_(n).For the nominal parameters of the ITER baseline scenario,the maximum growth rate of dominant ITG instability in the kinetic electron model is about three times larger than that in the adiabatic electron model.The normalized linear frequency depends on the value ofτ,rather than the value of T_(e)or T_(i),in both the adiabatic and kinetic electron models.The nonlinear simulation results show that the ion heat diffusivity in the kinetic electron model is quite a lot larger than that in the adiabatic electron model,the radial structure is finer and the time oscillation is more rapid.In addition,the magnitude of the fluctuated potential at the saturated stage peaks in the ITGdominated region,and contributions from the TEM(dominating in the higher k_(θ)region)to the nonlinear transport can be neglected.In the adiabatic electron model,the zonal radial electric field is found to be mainly driven by the turbulent energy flux,and the contribution of turbulent poloidal Reynolds stress is quite small due to the toroidal shielding effect.However,in the kinetic electron model,the turbulent energy flux is not strong enough to drive the zonal radial electric field in the nonlinear saturated stage.The kinetic electron effects on the mechanism of the turbulence-driven zonal radial electric field should be further investigated. 展开更多
关键词 ITER baseline scenario gyrokinetic simulation kinetic electron effects electrostatic instability
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Effect and mechanism of on-chip electrostatic discharge protection circuit under fast rising time electromagnetic pulse
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作者 Mao Xinyi Chai Changchun +3 位作者 Li Fuxing Lin Haodong Zhao Tianlong Yang Yintang 《强激光与粒子束》 CAS CSCD 北大核心 2024年第10期44-52,共9页
The electrostatic discharge(ESD)protection circuit widely exists in the input and output ports of CMOS digital circuits,and fast rising time electromagnetic pulse(FREMP)coupled into the device not only interacts with ... The electrostatic discharge(ESD)protection circuit widely exists in the input and output ports of CMOS digital circuits,and fast rising time electromagnetic pulse(FREMP)coupled into the device not only interacts with the CMOS circuit,but also acts on the protection circuit.This paper establishes a model of on-chip CMOS electrostatic discharge protection circuit and selects square pulse as the FREMP signals.Based on multiple physical parameter models,it depicts the distribution of the lattice temperature,current density,and electric field intensity inside the device.At the same time,this paper explores the changes of the internal devices in the circuit under the injection of fast rising time electromagnetic pulse and describes the relationship between the damage amplitude threshold and the pulse width.The results show that the ESD protection circuit has potential damage risk,and the injection of FREMP leads to irreversible heat loss inside the circuit.In addition,pulse signals with different attributes will change the damage threshold of the circuit.These results provide an important reference for further evaluation of the influence of electromagnetic environment on the chip,which is helpful to carry out the reliability enhancement research of ESD protection circuit. 展开更多
关键词 fast rising time electromagnetic pulse damage effect electrostatic discharge protection circuit damage location prediction
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Assessment of electrostatic discharge sensitivity of nitrogen-rich heterocyclic energetic compounds and their salts as high energy-density dangerous compounds:A study of structural variables
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作者 Mohammad Hossein Keshavarz Sedigheh Heydari Bani +1 位作者 Reza Bakhtiari Seyyed Hesamodin Hosseini 《Defence Technology(防务技术)》 SCIE EI CAS CSCD 2024年第9期15-22,共8页
Nitrogen-rich heterocyclic energetic compounds(NRHECs)and their salts have witnessed widespread synthesis in recent years.The substantial energy-density content within these compounds can lead to potentially dangerous... Nitrogen-rich heterocyclic energetic compounds(NRHECs)and their salts have witnessed widespread synthesis in recent years.The substantial energy-density content within these compounds can lead to potentially dangerous explosive reactions when subjected to external stimuli such as electrical discharge.Therefore,developing a reliable model for predicting their electrostatic discharge sensitivity(ESD)becomes imperative.This study proposes a novel and straightforward model based on the presence of specific groups(-NH_(2) or-NH-,-N=N^(+)-O^(-)and-NNO_(2),-ONO_(2) or-NO_(2))under certain conditions to assess the ESD of NRHECs and their salts,employing interpretable structural parameters.Utilizing a comprehensive dataset comprising 54 ESD measurements of NRHECs and their salts,divided into 49/5 training/test sets,the model achieves promising results.The Root Mean Square Error(RMSE),Mean Absolute Error(MAE),and Maximum Error for the training set are reported as 0.16 J,0.12 J,and 0.5 J,respectively.Notably,the ratios RMSE(training)/RMSE(test),MAE(training)/MAE(test),and Max Error(training)/Max Error(test)are all greater than 1.0,indicating the robust predictive capabilities of the model.The presented model demonstrates its efficacy in providing a reliable assessment of ESD for the targeted NRHECs and their salts,without the need for intricate computer codes or expert involvement. 展开更多
关键词 Electrostatic discharge sensitivity Heterocyclic energetic compounds containing azole compound Interpretable structural parameter Safety
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Hybrid HMX multi-level assembled under the constraint of 2D materials with efficiently reduced sensitivity and optimized thermal stability
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作者 Xiaomin Song Longjin Huang +3 位作者 Rufang Peng Qi Huang Jinjiang Xu Jie Sun 《Defence Technology(防务技术)》 SCIE EI CAS CSCD 2024年第9期123-132,共10页
The interfacial interaction between HMX molecules and coating materials is the key to the safety performance of explosives and has received extensive attention.However,screening suitable coating agents to enhance the ... The interfacial interaction between HMX molecules and coating materials is the key to the safety performance of explosives and has received extensive attention.However,screening suitable coating agents to enhance the interfacial effect to obtain high-energy and low-sensitivity explosives has long been a major challenge.In this work,HMX-PEI/rGO/g-C_(3)N_(4)(HPrGC)composites were innovatively prepared by a multi-level coating strategy of two-dimensional graphite rGO and g-C_(3)N_(4).The g-C_(3)N_(4) used for desensitization has a richπ-conjugated system and shows outstanding ability in reducing friction sensitivity.The hierarchical structure of HPrGC formed by electrostatic self-assembly andπ-πstacking can effectively dissipate energy accumulation under heat and mechanical stimulation through structural evolution,thus exhibiting a prominent synergistic desensitization effect on HMX.The results show that rGO/gC_(3)N_(4) coating has no effect on the crystal structure and chemical structure of HMX.More importantly,the perfect combination of g-C_(3)N_(4) and rGO endows HPrGC with enhanced thermal stability and ideal mechanical sensitivity(IS:21 J,FS:216 N).Obviously,the new fabrication of HPrGC enriches the variety of desensitizer materials and helps to deepen the understanding of the interaction between explosives and coatings. 展开更多
关键词 HMX-PEI/rGO/g-C_(3)N_(4) Electrostatic self-assembly π-πstacking Synergistic desensitization
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Theoretical Investigation on the Stability and Reactivity of Imidazo [1,2-a] Pyridine N-Acylhydrazone Derivatives Using Density Functional Theory
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作者 Camara Tchambaga Etienne Sangare Kassoum +4 位作者 Dosso Ouehi Ablo Evrard Sekou Diomande Souleymane Coulibaly Siomenan Coulibali 《Computational Chemistry》 CAS 2024年第1期1-23,共23页
The reactivity and stability of seventeen (17) imidazo [1,2-a]pyridine N-acylhydrazone derivatives were investigated using density functional theory at the B3LYP/6-31+ G (d, p) level. Analysis of the molecular electro... The reactivity and stability of seventeen (17) imidazo [1,2-a]pyridine N-acylhydrazone derivatives were investigated using density functional theory at the B3LYP/6-31+ G (d, p) level. Analysis of the molecular electrostatic potential (MEP) and determination of the dual descriptor revealed that in most cases, the nitrogen atoms of the 6-πelectron conjugation, the oxygen, and the sulfur atom are nucleophilic site. Chemical reactivity of the compounds was assessed through analysis of frontier molecular orbitals (HOMO and LUMO), energy gap (Δℰ), chemical hardness (η), and the softness (S). Consequently, the compound 9e exhibited the lowest reactivity, least electron donating, and the highest stability. This comprehensive study offers valuable insights into the chemical behavior of these derivatives, crucial for further exploration and potential applications. 展开更多
关键词 N-Acylhydrazones Imidazo [1 2-a] Pyridine DFT Molecular Electrostatic Potential REACTIVITY Stability
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Designing non-Hermitian real spectra through electrostatics
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作者 Russell Yang Jun Wei Tan +4 位作者 Tommy Tai Jin Ming Koh Linhu Lie Stefano Longhi Ching Hua Lee 《Science Bulletin》 SCIE EI CAS CSCD 2022年第18期1865-1873,M0004,共10页
Non-hermiticity presents a vast newly opened territory that harbors new physics and applications such as lasing and sensing.However,only non-Hermitian systems with real eigenenergies are stable,and great efforts have ... Non-hermiticity presents a vast newly opened territory that harbors new physics and applications such as lasing and sensing.However,only non-Hermitian systems with real eigenenergies are stable,and great efforts have been devoted in designing them through enforcing parity-time(PT)symmetry.In this work,we exploit a lesser-known dynamical mechanism for enforcing real-spectra,and develop a comprehensive and versatile approach for designing new classes of parent Hamiltonians with real spectra.Our design approach is based on a new electrostatics analogy for modifed non-Hermitian bulk-boundary correspondence,where electrostatic charge corresponds to density of states and electric felds correspond to complex spectral fow.As such,Hamiltonians of any desired spectra and state localization profle can be reverse-engineered,particularly those without any guiding symmetry principles.By recasting the diagonalization of non-Hermitian Hamiltonians as a Poisson boundary value problem,our electrostatics analogy also transcends the gain/loss-induced compounding of foating-point errors in traditional numerical methods,thereby allowing access to far larger system sizes. 展开更多
关键词 NON-HERMITIAN electrostatics Bulk-boundary correspondence Band structure engineering Real spectrum Non-Hermitian skin effect
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Exact transformation optics by using electrostatics
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作者 Pengfei Zhao Guoxiong Cai Huanyang Chen 《Science Bulletin》 SCIE EI CSCD 2022年第3期246-255,共10页
We present a novel method for designing transformation optical devices based on electrostatics.An arbi-trary transformation of electrostatic field can lead to a new refractive index distribution,where wave-fronts and ... We present a novel method for designing transformation optical devices based on electrostatics.An arbi-trary transformation of electrostatic field can lead to a new refractive index distribution,where wave-fronts and energy flux lines correspond to equipotential surfaces and electrostatic flux lines,respectively.Owing to scalar wave propagating exactly following an eikonal equation,wave optics and geometric optics share the same solutions in the devices.The method is utilized to design multipole lenses derived from multipoles in electrostatics.The source and drain in optics are considered as corre-sponding to positive charge and negative charge in the static field.By defining winding numbers in vir-tual and physical spaces,we explain the reason for some multipole lenses with illusion effects.Besides,we introduce an equipotential absorber to replace the drain to correspond to a negative charge with a grounded conductor.Therefore,it is a very general platform to design intriguing devices based on the combination of electrostatics and transformation optics. 展开更多
关键词 Transformation optics electrostatics Multipole lenses Winding number
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DelEnsembleElec:Computing Ensemble-Averaged Electrostatics Using DelPhi
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作者 Lane W.Votapka Luke Czapla +1 位作者 Maxim Zhenirovskyy Rommie E.Amaro 《Communications in Computational Physics》 SCIE 2013年第1期256-268,共13页
A new VMD plugin that interfaces with DelPhi to provide ensemble-averaged electrostatic calculations using the Poisson-Boltzmann equation is presented.The general theory and context of this approach are discussed,and ... A new VMD plugin that interfaces with DelPhi to provide ensemble-averaged electrostatic calculations using the Poisson-Boltzmann equation is presented.The general theory and context of this approach are discussed,and examples of the plugin interface and calculations are presented.This new tool is applied to systems of current biological interest,obtaining the ensemble-averaged electrostatic properties of the two major influenza virus glycoproteins,hemagglutinin and neuraminidase,from explicitly solvated all-atom molecular dynamics trajectories.The differences between the ensemble-averaged electrostatics and those obtained from a single structure are examined in detail for these examples,revealing how the plugin can be a powerful tool in facilitating the modeling of electrostatic interactions in biological systems. 展开更多
关键词 DelEnsembleElec ensemble-averaged electrostatics Poisson Boltzmann equation DELPHI molecular dynamics influenza glycoproteins
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Electrostatic Attraction and Repulsion Explained and Modelled Mathematically Using Classical Physics—A Detailed Mechanism Based on Particle Wave Functions
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作者 Declan Traill 《Journal of Applied Mathematics and Physics》 2024年第4期1050-1062,共13页
The phenomenon of electrical attraction and repulsion between charged particles is well known, and described mathematically by Coulomb’s Law, yet until now there has been no explanation for why this occurs. There has... The phenomenon of electrical attraction and repulsion between charged particles is well known, and described mathematically by Coulomb’s Law, yet until now there has been no explanation for why this occurs. There has been no mechanistic explanation that reveals what causes the charged particles to accelerate, either towards or away from each other. This paper gives a detailed explanation of the phenomena of electrical attraction and repulsion based on my previous work that determined the exact wave-function solutions for both the Electron and the Positron. It is revealed that the effects are caused by wave interactions between the wave functions that result in Electromagnetic reflections of parts of the particle’s wave functions, causing a change in their momenta. 展开更多
关键词 ELECTROSTATIC Electron POSITRON COULOMB Force ATTRACTION REPULSION Wave Function Electric Magnetic Radiation Pressure Shell THEOREM 3D Computer Model Quantum
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