Understanding the plasma dynamics of advanced energetic materials is crucial for their application.For the first time,this study presents a quantitative,two-dimensional mapping of the electron density distribution in ...Understanding the plasma dynamics of advanced energetic materials is crucial for their application.For the first time,this study presents a quantitative,two-dimensional mapping of the electron density distribution in plasma plumes generated by the laser ablation of glycidyl azide polymer(GAP)-coated nano-aluminum(Al@GAP).We employed a timeresolved,full-field polarizing shear interferometer to capture the plume's spatiotemporal evolution.By analyzing interference fringe shifts with an Abel inversion,we systematically investigated the effects of laser fluence(5.8-24.6 J/cm^(2))and ambient pressure(10-75 kPa).The results reveal peak electron densities on the order of 10^(16)cm^(-3)and complex plume structures governed by interactions with the ambient gas.Notably,we observed a non-monotonic relationship between laser fluence and central electron density,with higher fluences promoting radial expansion and reducing central density.These findings provide unprecedented quantitative insight into the energy release mechanisms and fluid dynamics of Al@GAP plasmas,offering a critical dataset for optimizing high-performance propellants,laser propulsion systems,and other energy-release applications.展开更多
The rapid growth of consumer electronics,Internet of Things,electric vehicles,and grid-scale storage has led to an urgent need for rechargeable batteries that can provide both high energy density and fast charging cap...The rapid growth of consumer electronics,Internet of Things,electric vehicles,and grid-scale storage has led to an urgent need for rechargeable batteries that can provide both high energy density and fast charging capability[1].Among the promising candidates,anode-free lithium metal batteries have attracted increasing attention.They employ only a conductive substrate,such as copper(Cu)foil,without any anode active material.This design,which pairs a fully lithiated cathode with a bare current collector to eliminate excess lithium,offers significant advantages in reducing material cost,simplifying manufacturing,and improving energy density[2].展开更多
Understanding the complex plasma dynamics in ultra-intense relativistic laser-solid interactions is of fundamental importance for applications of laser-plasma-based particle accelerators,the creation of high-energy-de...Understanding the complex plasma dynamics in ultra-intense relativistic laser-solid interactions is of fundamental importance for applications of laser-plasma-based particle accelerators,the creation of high-energy-density matter,understanding planetary science,and laser-driven fusion energy.However,experimental efforts in this regime have been limited by the lack of accessibility of over-critical densities and the poor spatiotemporal resolution of conventional diagnostics.Over the last decade,the advent of femtosecond brilliant hard X-ray free-electron lasers(XFELs)has opened new horizons to overcome these limitations.Here,for the first time,we present full-scale spatiotemporal measurements of solid-density plasma dynamics,including preplasma generation with tens of nanometer scale length driven by the leading edge of a relativistic laser pulse,ultrafast heating and ionization at the main pulse arrival,the laser-driven blast wave,and transient surface return current-induced compression dynamics up to hundreds of picoseconds after interaction.These observations are enabled by utilizing a novel combination of advanced X-ray diagnostics including small-angle X-ray scattering,resonant X-ray emission spectroscopy,and propagation-based X-ray phase-contrast imaging simultaneously at the European XFEL-HED beamline station.展开更多
Two-dimensional(2D) layered organic-inorganic hybrid perovskites have attracted much more attention for some applications than their three-dimensional(3D) perovskite counterparts due to their promising thermal and moi...Two-dimensional(2D) layered organic-inorganic hybrid perovskites have attracted much more attention for some applications than their three-dimensional(3D) perovskite counterparts due to their promising thermal and moisture stabilities.In particular, the 2D perovskite devices have shown better promise for optoelectronic applications.However, tunability of optoelectronic properties is often demanded to improve the device performance.Herein, we adopt a newly method to tune the electronic properties of 2D perovskite by introducing pseudohalide into the structure.In this work, we designed a pseudohalidesubstituted 2D perovskite by substituting the out-of-plane halide with pseudohalide and studied the electronic and excitonic properties of 2D-BA2MX4 and 2D-BA2MX2Ps2(M=Ge^(2+), Sn^(2+), and Pb^(2+);X=I;Ps=NCO, NCS, OCN, SCN, Se CN).We revealed the dependence of electronic properties including band gaps, composition of band edges, bonding characteristics, work functions, effective masses, and exciton binding energies on different pseudohalides substituted in 2D perovskite.Our results indicate that the substitution of pseudohalide in 2D perovskites is energetically favorable and can significantly affect the bonding characteristics as well as the CBM and VBM that often play major role in determining their performance in optoelectronic devices.It is expected that the pseudohalide substitution will be helpful in developing more advanced optoelectronic device based on 2D perovskite by optimizing band alignment and promoting charge extraction.展开更多
The surface of a high-speed vehicle reentering the atmosphere is surrounded by plasma sheath.Due to the influence of the inhomogeneous flow field around the vehicle,understanding the electromagnetic properties of the ...The surface of a high-speed vehicle reentering the atmosphere is surrounded by plasma sheath.Due to the influence of the inhomogeneous flow field around the vehicle,understanding the electromagnetic properties of the plasma sheath can be challenging.Obtaining the electron density of the plasma sheath is crucial for understanding and achieving plasma stealth of vehicles.In this work,the relationship between electromagnetic wave attenuation and electron density is deduced theoretically.The attenuation distribution along the propagation path is found to be proportional to the integral of the plasma electron density.This result is used to predict the electron density profile.Furthermore,the average electron density is obtained using a back-propagation neural network algorithm.Finally,the spatial distribution of the electron density can be determined from the average electron density and the normalized derivative of attenuation with respect to the propagation depth.Compared to traditional probe measurement methods,the proposed approach not only improves efficiency but also preserves the integrity of the plasma environment.展开更多
Lithium plating/stripping occurs at the a node/electrolyte interface which involves the flow of electrons from the current collector and the migration of lithium ions from the solid-electrolyte interphase(SEI).The dua...Lithium plating/stripping occurs at the a node/electrolyte interface which involves the flow of electrons from the current collector and the migration of lithium ions from the solid-electrolyte interphase(SEI).The dual continuous rapid transport of interfacial electron/ion is required for homogeneous Li deposition.Herein,we propose a strategy to improve the Li metal anode performance by rationally regulating the interfacial electron density and Li ion transport through the SEI film.This key technique involves decreasing the interfacial oxygen density of biomass-derived carbon host by regulating the arrangement of the celluloses precursor fibrils.The higher specific surface area and lower interfacial oxygen density decrease the local current density and ensure the formation of thin and even SEI film,which stabilized Li^(+)transfer through the Li/electrolyte interface.Moreover,the improved graphitization and the interconnected conducting network enhance the surface electronegativity of carbon and enable uninterruptible electron conduction.The result is continuous and rapid coupled interfacial electron/ion transport at the anode/electrolyte reaction interface,which facilitates uniform Li deposition and improves Li anode performance.The Li/C anode shows a high initial Coulombic efficiency of 98%and a long-term lifespan of over 150cycles at a practical low N/P(negative-to-positive)ratio of 1.44 in full cells.展开更多
This study investigated the suppressive effects of Armoracia rusticana(AR)and its three main glucosinolates on both free and bound heterocyclic amines(HAs),along with their mechanisms of free radical quenching using d...This study investigated the suppressive effects of Armoracia rusticana(AR)and its three main glucosinolates on both free and bound heterocyclic amines(HAs),along with their mechanisms of free radical quenching using density functional theory.Fish patties were supplemented with varying concentrations of AR(0.5%‒1.5%)and glucosinolates(0.005%‒0.015%),showing a dose-dependent inhibition of HAs and concurrent elimination of free radicals and HAs intermediates.Glucobrassicin demonstrated the highest reactivity,which was verified by frontier orbit analysis and conceptual density functional parameters,consistent with experimental findings.Furthermore,the O-H bond connected to the sulfur atom of glucobrassicin possessed the smallest bond dissociation enthalpy(BDE)value,which indicated that this particular hydrogen atom is most susceptible to react with free radicals.Overall,AR and its glucosinolates,especially glucobrassicin,show promise as natural additives for improving food safety and quality.展开更多
Classical computation of electronic properties in large-scale materials remains challenging.Quantum computation has the potential to offer advantages in memory footprint and computational scaling.However,general and v...Classical computation of electronic properties in large-scale materials remains challenging.Quantum computation has the potential to offer advantages in memory footprint and computational scaling.However,general and viable quantum algorithms for simulating large-scale materials are still limited.We propose and implement random-state quantum algorithms to calculate electronic-structure properties of real materials.Using a random state circuit on a small number of qubits,we employ real-time evolution with first-order Trotter decomposition and Hadamard test to obtain electronic density of states,and we develop a modified quantum phase estimation algorithm to calculate real-space local density of states via direct quantum measurements.Furthermore,we validate these algorithms by numerically computing the density of states and spatial distributions of electronic states in graphene,twisted bilayer graphene quasicrystals,and fractal lattices,covering system sizes from hundreds to thousands of atoms.Our results manifest that the random-state quantum algorithms provide a general and qubit-efficient route to scalable simulations of electronic properties in large-scale periodic and aperiodic materials.展开更多
The electronic property of pyrite supercell containing As,Se,Te,Co or Ni hetero atoms were calculated using density functional theory（DFT）,and the reactivities of pyrite with oxygen and xanthate were discussed by fr...The electronic property of pyrite supercell containing As,Se,Te,Co or Ni hetero atoms were calculated using density functional theory（DFT）,and the reactivities of pyrite with oxygen and xanthate were discussed by frontier orbital methods.The cell volume expands due to the presence of impurity.Co and Ni mainly affect the bands near Fermi levels,while As mainly affects the shallow and deep valence bands,and Se and Te mainly affect the deep valence bands.Electronic density analysis suggests that there exists a strong covalent interaction between hetero atom and its surrounding atoms.By frontier orbital calculation,it is suggested that As,Co and Ni have greater influence on the HOMO and LUMO of pyrite than Se and Te.In addition,pyrite containing As,Co or Ni is easier to oxidize by oxygen than pyrite containing Se or Te,and pyrite containing Co or Ni has greater interaction with collector.These are in agreement with the observed pyrite practice.展开更多
We study the geometries, stabilities, electronic and magnetic properties of （MgO）n （n=2-10） clusters doped with a single Mn atom using the density functional theory with the gener- alized gradient approximation. T...We study the geometries, stabilities, electronic and magnetic properties of （MgO）n （n=2-10） clusters doped with a single Mn atom using the density functional theory with the gener- alized gradient approximation. The optimized geometries show that the impurity Mn atom prefers to replace the Mg atom which has low coordination number in all the lowest-energy MnMgn-1On （n=2-10） structures. The stability analysis clearly represents that the average binding energies of the doped clusters are larger than those of the corresponding pure （MgO）n clusters. Maximum peaks of the second order energy differences are observed for MnMg~_1On clusters at n=6, 9, implying that these clusters exhibit higher stability than their neighboring clusters. In addition, all the Mn-doped Mg clusters exhibit high total magnetic moments with the exception of MnMgO2 which has 3.00μB. Their magnetic behavior is attributed to the impurity Mn atom, the charge transfer modes, and the size of MnMgn- 1On clusters.展开更多
The effect of In doping on the electronic structure and optical properties of SrTiO3 is investigated by the first-principles calculation of plane wave ultra-soft pseudo-potential based on the density function theory ...The effect of In doping on the electronic structure and optical properties of SrTiO3 is investigated by the first-principles calculation of plane wave ultra-soft pseudo-potential based on the density function theory （DFT）. The calculated results reveal that due to the hole doping, the Fermi level shifts into valence bands （VBs） for SrTi1-x InxO3 with x = 0.125 and the system exhibits p-type degenerate semiconductor features. It is suggested according to the density of states （DOS） of SrTi0.875In0.125O3 that the band structure of p-type SrTIO3 can be described by a rigid band model. At the same time, the DOS shifts towards high energies and the optical band gap is broadened. The wide band gap, small transition probability and weak absorption due to the low partial density of states （PDOS） of impurity in the Fermi level result in the optical transparency of the film. The optical transmittance of In doped SrTiO3 is higher than 85% in a visible region, and the transmittance improves greatly. And the cut-off wavelength shifts into a blue-light region with the increase of In doping concentration.展开更多
Various incorporation of Au in pyrite and its effects on the geometrical structure,electronic structure and flotability of pyrite were theoretically investigated and fully discussed by performing density functional th...Various incorporation of Au in pyrite and its effects on the geometrical structure,electronic structure and flotability of pyrite were theoretically investigated and fully discussed by performing density functional theory(DFT).The calculated incorporation energy shows that gold would most likely exist in pyrite via incorporating into interstitial lattice sites in the absence of As impurity.As a result of incorporated Au,the covalence levels of the S—Fe and S—S bonds are changed,and the tonicity of Au—S bonds and antibonding of Au—Fe bonds are found to form in the pyrite,which would change the natural flotability of pyrite.The Au impurity energy levels are introduced into the energy band and result in the transformation of pyrite semiconductivity type.The calculated band-gap value suggests that the incorporated Au significantly decreases pyrite semiconductivity level,which enhances the formation and the adsorption stability of dixanthogen during pyrite flotation.The DOS results reveal that the stability and depression difficulty level of pyrites increases in the following order:Fe_(32)S_(63)As<Fe_(32)S_(64)<Fe_(32)S_(63)As Au<Fe_(32)S_(64)Au.展开更多
In the real-time plasma electron density measurement using far infrared （FIR） laser interferometry, the plasma electron density can be calculated by measuring the real time phase difference between the reference sig...In the real-time plasma electron density measurement using far infrared （FIR） laser interferometry, the plasma electron density can be calculated by measuring the real time phase difference between the reference signal and the probe signal. A novel Real-time Phase Jump Process （RPJP） method is applied to the HL-2A tokamak. With this method, the phase difference 1 precision is up to 1/3600 fringe （1 fringe is equal to a phase shift of 2π）, and the dynamic measure- ment range is extensible 65536 fringes. The time resolution of the phase difference is 80 ns, while the feedback delay is 180 its.展开更多
We report spectroscopic studies on plasma electron number density of laser-induced plasma produced by ns-Nd：YAG laser light pulses on an aluminum sample in air at atmospheric pressure. The effect of different laser e...We report spectroscopic studies on plasma electron number density of laser-induced plasma produced by ns-Nd：YAG laser light pulses on an aluminum sample in air at atmospheric pressure. The effect of different laser energy and the effect of different laser wavelengths were compared. The experimentally observed line profiles of neutral aluminum have been used to extract the excitation temperature using the Boltzmann plot method, whereas the electron number density has been determined from the Stark broadened as well as using the Saha-Boltzmann equation （SBE）. Each approach was also carried out by using the AI emission line and Mg emission lines. It was observed that the,SBE method generated a little higher electron number density value than the Stark broadening, method, but within the experimental uncertainty range. Comparisons of Ne determined by the two methods show the presence of a linear relation which is independent of laser energy or laser wavelength. These results show the applicability of the SBE method for Are determination, especially when the system does not have any pure emission lines whose electron impact factor is known, Also use of Mg lines gives superior results than Al lines.展开更多
As advanced linear plasma sources, cascaded arc plasma devices have been used to generate steady plasma with high electron density, high particle flux and low electron temperature. To measure electron density and elec...As advanced linear plasma sources, cascaded arc plasma devices have been used to generate steady plasma with high electron density, high particle flux and low electron temperature. To measure electron density and electron temperature of the plasma device accurately, a laser Thomson scattering（LTS） system, which is generally recognized as the most precise plasma diagnostic method, has been established in our lab in Dalian University of Technology. The electron density has been measured successfully in the region of 4.5？×10^19m^-3 to7.1？×10^20m^-3 and electron temperature in the region of 0.18 eV to 0.58 eV. For comparison,an optical emission spectroscopy（OES） system was established as well. The results showed that the electron excitation temperature（configuration temperature） measured by OES is significantly higher than the electron temperature（kinetic electron temperature） measured by LTS by up to 40% in the given discharge conditions. The results indicate that the cascaded arc plasma is recombining plasma and it is not in local thermodynamic equilibrium（LTE）. This leads to significant error using OES when characterizing the electron temperature in a non-LTE plasma.展开更多
This work investigates internal plasma process parameters using a hairpin resonance probe and optical emission spectroscopy. The dependence of electron density and atomic fluorine on the percentage of oxygen in an SF6...This work investigates internal plasma process parameters using a hairpin resonance probe and optical emission spectroscopy. The dependence of electron density and atomic fluorine on the percentage of oxygen in an SF6/O2 discharge was measured using these methods. An RIE Oxford Instruments 80 plus chamber was used for the experiments. Two different process powers （100 W and 300 W） at a constant pressure （100 mTorr） were used, and it was found that the optical emission intensity of the 703.7 nm and 685.6 nm lines of atomic fluorine increased rapidly as oxygen was added to the SF6 discharge, reached their maximum at an O2 fraction of 20% and then decreased with further addition of oxygen. The plasma electron density was also strongly influenced by the addition of O2.展开更多
Emission spectra of a semiconductor bridge （SCB） plasma in a visible range was studied in air. The electron density was measured in a conventional way from the broadening of the Al Ⅰ 394.4 nm Stark width. Based on ...Emission spectra of a semiconductor bridge （SCB） plasma in a visible range was studied in air. The electron density was measured in a conventional way from the broadening of the Al Ⅰ 394.4 nm Stark width. Based on the Saha equation, a system for recording the intensity of Si Ⅰ 390.5 nm and Si Ⅱ 413.1 nm was designed. With this technique, the SCB plasma electron density was measured well and accurately. Moreover, the electron density distribution Vs time was acquired from one SCB discharge. The individual result from the broadening of the Al Ⅰ 394.4 nm Stark width and Saha equation was all in the range of 1015 cm^-3 to 1016 cm^-3. Finally the presumption of the local thermodynamic equilibrium （LTE） condition was validated.展开更多
Ultrafast imaging tools are of great importance for determining the dynamic density distribution in high energy density(HED)matter.In this work,we designed a high energy electron radiography(HEER)system based on a lin...Ultrafast imaging tools are of great importance for determining the dynamic density distribution in high energy density(HED)matter.In this work,we designed a high energy electron radiography(HEER)system based on a linear electron accelerator to evaluate its capability for imaging HED matter.40 MeV electron beams were used to image an aluminum target to study the density resolution and spatial resolution of HEER.The results demonstrate a spatial resolution of tens of micrometers.The interaction of the beams with the target and the beam transport of the transmitted electrons are further simulated with EGS5 and PARMELA codes,with the results showing good agreement with the experimental resolution.Furthermore,the experiment can be improved by adding an aperture at the Fourier plane.展开更多
Despite the tremendous efforts devoted to enhancing the activity of oxygen evolution reaction(OER)catalysts,there is still a huge challenge to deeply understand the electronic structure characteristics of transition m...Despite the tremendous efforts devoted to enhancing the activity of oxygen evolution reaction(OER)catalysts,there is still a huge challenge to deeply understand the electronic structure characteristics of transition metal oxide to guide the design of more active catalysts.Herein,Fe_(3)O_(4)with oxygen vacancies(Fe_(3)O_(4)-Vac)was synthesized via Ar ion irradiation method and its OER activity was greatly improved by properly modulating the electron density around Fe atoms.The electron density of Fe_(3)O_(4)-Vac around Fe atoms increased compared to that of Fe_(3)O_(4)according to the characterization of synchrotron-based X-ray absorption near-edge structure(XANES),extended X-ray absorption fine structure(EXAFS)spectra,and density functional theory(DFT)calculation.Moreover,the DFT results indicate the enhancement of the desorption of HOO^(*)groups which significantly reduced the OER reaction barrier.Fe_(3)O_(4)-Vac catalyst shows an overpotential of 353 m V,lower than that of Fe OOH(853 m V)and Fe_(3)O_(4)(415 m V)at 10 m A cm^(-2),and a low Tafel slope of 50 m V dec^(-1)in 1 M KOH,which was even better than commercial RuO_(2)at high potential.This modulation approach provides us with valuable insights for exploring efficient and robust water-splitting electrocatalysts.展开更多
基金supported by the National Key R&D Program of China under the project“Development of High-Precision Propulsion Calibration Systems and Performance Testing Technologies”(Grant No.2021YFC2202800)。
文摘Understanding the plasma dynamics of advanced energetic materials is crucial for their application.For the first time,this study presents a quantitative,two-dimensional mapping of the electron density distribution in plasma plumes generated by the laser ablation of glycidyl azide polymer(GAP)-coated nano-aluminum(Al@GAP).We employed a timeresolved,full-field polarizing shear interferometer to capture the plume's spatiotemporal evolution.By analyzing interference fringe shifts with an Abel inversion,we systematically investigated the effects of laser fluence(5.8-24.6 J/cm^(2))and ambient pressure(10-75 kPa).The results reveal peak electron densities on the order of 10^(16)cm^(-3)and complex plume structures governed by interactions with the ambient gas.Notably,we observed a non-monotonic relationship between laser fluence and central electron density,with higher fluences promoting radial expansion and reducing central density.These findings provide unprecedented quantitative insight into the energy release mechanisms and fluid dynamics of Al@GAP plasmas,offering a critical dataset for optimizing high-performance propellants,laser propulsion systems,and other energy-release applications.
文摘The rapid growth of consumer electronics,Internet of Things,electric vehicles,and grid-scale storage has led to an urgent need for rechargeable batteries that can provide both high energy density and fast charging capability[1].Among the promising candidates,anode-free lithium metal batteries have attracted increasing attention.They employ only a conductive substrate,such as copper(Cu)foil,without any anode active material.This design,which pairs a fully lithiated cathode with a bare current collector to eliminate excess lithium,offers significant advantages in reducing material cost,simplifying manufacturing,and improving energy density[2].
基金funding from Grant No. HIDSS-0002 DASHH (Data Science in Hamburg-Helmholtz Graduate School for the Structure of Matter)partially supported by the Helmholtz Imaging platform through the project “Smart Phase.”
文摘Understanding the complex plasma dynamics in ultra-intense relativistic laser-solid interactions is of fundamental importance for applications of laser-plasma-based particle accelerators,the creation of high-energy-density matter,understanding planetary science,and laser-driven fusion energy.However,experimental efforts in this regime have been limited by the lack of accessibility of over-critical densities and the poor spatiotemporal resolution of conventional diagnostics.Over the last decade,the advent of femtosecond brilliant hard X-ray free-electron lasers(XFELs)has opened new horizons to overcome these limitations.Here,for the first time,we present full-scale spatiotemporal measurements of solid-density plasma dynamics,including preplasma generation with tens of nanometer scale length driven by the leading edge of a relativistic laser pulse,ultrafast heating and ionization at the main pulse arrival,the laser-driven blast wave,and transient surface return current-induced compression dynamics up to hundreds of picoseconds after interaction.These observations are enabled by utilizing a novel combination of advanced X-ray diagnostics including small-angle X-ray scattering,resonant X-ray emission spectroscopy,and propagation-based X-ray phase-contrast imaging simultaneously at the European XFEL-HED beamline station.
基金funded by the National Key Research and Development Program of China (2017YFA0204800/2016YFA0202403)the Fundamental Research Funds for the Central Universities (2018CBLZ006)+5 种基金the National Natural Science Foundation of China (61604091 and 61674098)the 111 Project (B14041)the Changjiang Scholar and Innovative Research Team (IRT_14R33)the Chinese National 1000 Talents Plan program (1110010341)the China Postdoctoral Science foundation (2018M633455)the Fundamental Research Funds for the Central Universities (GK201903055)
文摘Two-dimensional(2D) layered organic-inorganic hybrid perovskites have attracted much more attention for some applications than their three-dimensional(3D) perovskite counterparts due to their promising thermal and moisture stabilities.In particular, the 2D perovskite devices have shown better promise for optoelectronic applications.However, tunability of optoelectronic properties is often demanded to improve the device performance.Herein, we adopt a newly method to tune the electronic properties of 2D perovskite by introducing pseudohalide into the structure.In this work, we designed a pseudohalidesubstituted 2D perovskite by substituting the out-of-plane halide with pseudohalide and studied the electronic and excitonic properties of 2D-BA2MX4 and 2D-BA2MX2Ps2(M=Ge^(2+), Sn^(2+), and Pb^(2+);X=I;Ps=NCO, NCS, OCN, SCN, Se CN).We revealed the dependence of electronic properties including band gaps, composition of band edges, bonding characteristics, work functions, effective masses, and exciton binding energies on different pseudohalides substituted in 2D perovskite.Our results indicate that the substitution of pseudohalide in 2D perovskites is energetically favorable and can significantly affect the bonding characteristics as well as the CBM and VBM that often play major role in determining their performance in optoelectronic devices.It is expected that the pseudohalide substitution will be helpful in developing more advanced optoelectronic device based on 2D perovskite by optimizing band alignment and promoting charge extraction.
基金Project supported by the Natural Science Foundation of Henan Province,China(Grant No.242300420634)the Cultivative Plan of Henan University of Technology(Grant No.2024PYJH035)+3 种基金the Research Foundation for Advanced Talents of Henan University of Technology(Grant Nos.2022BS067 and 2022BS068)the National Natural Science Foundation of China(Grant No.62301211)the Key Research and Development and Promotion Special Project(Science and Technology Research)in Henan Province,China(Grant No.232102211068)the Innovative Funds Plan of Henan University of Technology(Grant No.2022ZKCJ15)。
文摘The surface of a high-speed vehicle reentering the atmosphere is surrounded by plasma sheath.Due to the influence of the inhomogeneous flow field around the vehicle,understanding the electromagnetic properties of the plasma sheath can be challenging.Obtaining the electron density of the plasma sheath is crucial for understanding and achieving plasma stealth of vehicles.In this work,the relationship between electromagnetic wave attenuation and electron density is deduced theoretically.The attenuation distribution along the propagation path is found to be proportional to the integral of the plasma electron density.This result is used to predict the electron density profile.Furthermore,the average electron density is obtained using a back-propagation neural network algorithm.Finally,the spatial distribution of the electron density can be determined from the average electron density and the normalized derivative of attenuation with respect to the propagation depth.Compared to traditional probe measurement methods,the proposed approach not only improves efficiency but also preserves the integrity of the plasma environment.
基金supported by the National Natural Science Foundation of China(21975091,22122902,and 52272208)the Fundamental Research Fund for the Central Universities of China(2662023LXPY001 and 2662021JC004).
文摘Lithium plating/stripping occurs at the a node/electrolyte interface which involves the flow of electrons from the current collector and the migration of lithium ions from the solid-electrolyte interphase(SEI).The dual continuous rapid transport of interfacial electron/ion is required for homogeneous Li deposition.Herein,we propose a strategy to improve the Li metal anode performance by rationally regulating the interfacial electron density and Li ion transport through the SEI film.This key technique involves decreasing the interfacial oxygen density of biomass-derived carbon host by regulating the arrangement of the celluloses precursor fibrils.The higher specific surface area and lower interfacial oxygen density decrease the local current density and ensure the formation of thin and even SEI film,which stabilized Li^(+)transfer through the Li/electrolyte interface.Moreover,the improved graphitization and the interconnected conducting network enhance the surface electronegativity of carbon and enable uninterruptible electron conduction.The result is continuous and rapid coupled interfacial electron/ion transport at the anode/electrolyte reaction interface,which facilitates uniform Li deposition and improves Li anode performance.The Li/C anode shows a high initial Coulombic efficiency of 98%and a long-term lifespan of over 150cycles at a practical low N/P(negative-to-positive)ratio of 1.44 in full cells.
基金supported by the National Natural Science Foundation of China(32302258,32172317)the Science and Technology Innovation Program of Hunan Province(2024RC3185)+1 种基金Hunan Provincial Natural Science Foundation of China(2023JJ40317)Changsha Municipal Natural Science Foundation(kq2202223).
文摘This study investigated the suppressive effects of Armoracia rusticana(AR)and its three main glucosinolates on both free and bound heterocyclic amines(HAs),along with their mechanisms of free radical quenching using density functional theory.Fish patties were supplemented with varying concentrations of AR(0.5%‒1.5%)and glucosinolates(0.005%‒0.015%),showing a dose-dependent inhibition of HAs and concurrent elimination of free radicals and HAs intermediates.Glucobrassicin demonstrated the highest reactivity,which was verified by frontier orbit analysis and conceptual density functional parameters,consistent with experimental findings.Furthermore,the O-H bond connected to the sulfur atom of glucobrassicin possessed the smallest bond dissociation enthalpy(BDE)value,which indicated that this particular hydrogen atom is most susceptible to react with free radicals.Overall,AR and its glucosinolates,especially glucobrassicin,show promise as natural additives for improving food safety and quality.
基金supported by the Major Project for the Integration of ScienceEducation and Industry (Grant No.2025ZDZX02)。
文摘Classical computation of electronic properties in large-scale materials remains challenging.Quantum computation has the potential to offer advantages in memory footprint and computational scaling.However,general and viable quantum algorithms for simulating large-scale materials are still limited.We propose and implement random-state quantum algorithms to calculate electronic-structure properties of real materials.Using a random state circuit on a small number of qubits,we employ real-time evolution with first-order Trotter decomposition and Hadamard test to obtain electronic density of states,and we develop a modified quantum phase estimation algorithm to calculate real-space local density of states via direct quantum measurements.Furthermore,we validate these algorithms by numerically computing the density of states and spatial distributions of electronic states in graphene,twisted bilayer graphene quasicrystals,and fractal lattices,covering system sizes from hundreds to thousands of atoms.Our results manifest that the random-state quantum algorithms provide a general and qubit-efficient route to scalable simulations of electronic properties in large-scale periodic and aperiodic materials.
基金Project (50864001) supported by the National Natural Science Foundation of China
文摘The electronic property of pyrite supercell containing As,Se,Te,Co or Ni hetero atoms were calculated using density functional theory（DFT）,and the reactivities of pyrite with oxygen and xanthate were discussed by frontier orbital methods.The cell volume expands due to the presence of impurity.Co and Ni mainly affect the bands near Fermi levels,while As mainly affects the shallow and deep valence bands,and Se and Te mainly affect the deep valence bands.Electronic density analysis suggests that there exists a strong covalent interaction between hetero atom and its surrounding atoms.By frontier orbital calculation,it is suggested that As,Co and Ni have greater influence on the HOMO and LUMO of pyrite than Se and Te.In addition,pyrite containing As,Co or Ni is easier to oxidize by oxygen than pyrite containing Se or Te,and pyrite containing Co or Ni has greater interaction with collector.These are in agreement with the observed pyrite practice.
文摘We study the geometries, stabilities, electronic and magnetic properties of （MgO）n （n=2-10） clusters doped with a single Mn atom using the density functional theory with the gener- alized gradient approximation. The optimized geometries show that the impurity Mn atom prefers to replace the Mg atom which has low coordination number in all the lowest-energy MnMgn-1On （n=2-10） structures. The stability analysis clearly represents that the average binding energies of the doped clusters are larger than those of the corresponding pure （MgO）n clusters. Maximum peaks of the second order energy differences are observed for MnMg~_1On clusters at n=6, 9, implying that these clusters exhibit higher stability than their neighboring clusters. In addition, all the Mn-doped Mg clusters exhibit high total magnetic moments with the exception of MnMgO2 which has 3.00μB. Their magnetic behavior is attributed to the impurity Mn atom, the charge transfer modes, and the size of MnMgn- 1On clusters.
基金Project supported by the Natural Science Foundation of Shaanxi Province, China （Grant No 2005F06）.
文摘The effect of In doping on the electronic structure and optical properties of SrTiO3 is investigated by the first-principles calculation of plane wave ultra-soft pseudo-potential based on the density function theory （DFT）. The calculated results reveal that due to the hole doping, the Fermi level shifts into valence bands （VBs） for SrTi1-x InxO3 with x = 0.125 and the system exhibits p-type degenerate semiconductor features. It is suggested according to the density of states （DOS） of SrTi0.875In0.125O3 that the band structure of p-type SrTIO3 can be described by a rigid band model. At the same time, the DOS shifts towards high energies and the optical band gap is broadened. The wide band gap, small transition probability and weak absorption due to the low partial density of states （PDOS） of impurity in the Fermi level result in the optical transparency of the film. The optical transmittance of In doped SrTiO3 is higher than 85% in a visible region, and the transmittance improves greatly. And the cut-off wavelength shifts into a blue-light region with the increase of In doping concentration.
基金Projects(51504109,51504107)supported by the National Natural Science Foundation of China
文摘Various incorporation of Au in pyrite and its effects on the geometrical structure,electronic structure and flotability of pyrite were theoretically investigated and fully discussed by performing density functional theory(DFT).The calculated incorporation energy shows that gold would most likely exist in pyrite via incorporating into interstitial lattice sites in the absence of As impurity.As a result of incorporated Au,the covalence levels of the S—Fe and S—S bonds are changed,and the tonicity of Au—S bonds and antibonding of Au—Fe bonds are found to form in the pyrite,which would change the natural flotability of pyrite.The Au impurity energy levels are introduced into the energy band and result in the transformation of pyrite semiconductivity type.The calculated band-gap value suggests that the incorporated Au significantly decreases pyrite semiconductivity level,which enhances the formation and the adsorption stability of dixanthogen during pyrite flotation.The DOS results reveal that the stability and depression difficulty level of pyrites increases in the following order:Fe_(32)S_(63)As<Fe_(32)S_(64)<Fe_(32)S_(63)As Au<Fe_(32)S_(64)Au.
基金supported by National Natural Science Foundation of China(Nos.11375195,11275059)the National Magnetic Confinement Fusion Science Program of China(No.2013GB104003)
文摘In the real-time plasma electron density measurement using far infrared （FIR） laser interferometry, the plasma electron density can be calculated by measuring the real time phase difference between the reference signal and the probe signal. A novel Real-time Phase Jump Process （RPJP） method is applied to the HL-2A tokamak. With this method, the phase difference 1 precision is up to 1/3600 fringe （1 fringe is equal to a phase shift of 2π）, and the dynamic measure- ment range is extensible 65536 fringes. The time resolution of the phase difference is 80 ns, while the feedback delay is 180 its.
文摘We report spectroscopic studies on plasma electron number density of laser-induced plasma produced by ns-Nd：YAG laser light pulses on an aluminum sample in air at atmospheric pressure. The effect of different laser energy and the effect of different laser wavelengths were compared. The experimentally observed line profiles of neutral aluminum have been used to extract the excitation temperature using the Boltzmann plot method, whereas the electron number density has been determined from the Stark broadened as well as using the Saha-Boltzmann equation （SBE）. Each approach was also carried out by using the AI emission line and Mg emission lines. It was observed that the,SBE method generated a little higher electron number density value than the Stark broadening, method, but within the experimental uncertainty range. Comparisons of Ne determined by the two methods show the presence of a linear relation which is independent of laser energy or laser wavelength. These results show the applicability of the SBE method for Are determination, especially when the system does not have any pure emission lines whose electron impact factor is known, Also use of Mg lines gives superior results than Al lines.
基金supported by the National Magnetic Confinement Fusion Science Program of China(No.2013GB109005)the Fundamental Research Funds for the Central Universities(Nos.DUT15RC(3)072,DUT15TD44,DUT16TD13)
文摘As advanced linear plasma sources, cascaded arc plasma devices have been used to generate steady plasma with high electron density, high particle flux and low electron temperature. To measure electron density and electron temperature of the plasma device accurately, a laser Thomson scattering（LTS） system, which is generally recognized as the most precise plasma diagnostic method, has been established in our lab in Dalian University of Technology. The electron density has been measured successfully in the region of 4.5？×10^19m^-3 to7.1？×10^20m^-3 and electron temperature in the region of 0.18 eV to 0.58 eV. For comparison,an optical emission spectroscopy（OES） system was established as well. The results showed that the electron excitation temperature（configuration temperature） measured by OES is significantly higher than the electron temperature（kinetic electron temperature） measured by LTS by up to 40% in the given discharge conditions. The results indicate that the cascaded arc plasma is recombining plasma and it is not in local thermodynamic equilibrium（LTE）. This leads to significant error using OES when characterizing the electron temperature in a non-LTE plasma.
基金supported by the EC Framework 7 IMPROVE research project (IR -2008-0013)the Science Foundation Ireland PRECISION project (08-SRC-I1411)
文摘This work investigates internal plasma process parameters using a hairpin resonance probe and optical emission spectroscopy. The dependence of electron density and atomic fluorine on the percentage of oxygen in an SF6/O2 discharge was measured using these methods. An RIE Oxford Instruments 80 plus chamber was used for the experiments. Two different process powers （100 W and 300 W） at a constant pressure （100 mTorr） were used, and it was found that the optical emission intensity of the 703.7 nm and 685.6 nm lines of atomic fluorine increased rapidly as oxygen was added to the SF6 discharge, reached their maximum at an O2 fraction of 20% and then decreased with further addition of oxygen. The plasma electron density was also strongly influenced by the addition of O2.
基金supported by National Major Base Projects of China
文摘Emission spectra of a semiconductor bridge （SCB） plasma in a visible range was studied in air. The electron density was measured in a conventional way from the broadening of the Al Ⅰ 394.4 nm Stark width. Based on the Saha equation, a system for recording the intensity of Si Ⅰ 390.5 nm and Si Ⅱ 413.1 nm was designed. With this technique, the SCB plasma electron density was measured well and accurately. Moreover, the electron density distribution Vs time was acquired from one SCB discharge. The individual result from the broadening of the Al Ⅰ 394.4 nm Stark width and Saha equation was all in the range of 1015 cm^-3 to 1016 cm^-3. Finally the presumption of the local thermodynamic equilibrium （LTE） condition was validated.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11435015 and 11505251)the Ministry of Science and Technology of China(Grant No.2016YFE0104900)the Chinese Academy of Sciences(Grant Nos.28Y740010 and 113462KYSB20160036)
文摘Ultrafast imaging tools are of great importance for determining the dynamic density distribution in high energy density(HED)matter.In this work,we designed a high energy electron radiography(HEER)system based on a linear electron accelerator to evaluate its capability for imaging HED matter.40 MeV electron beams were used to image an aluminum target to study the density resolution and spatial resolution of HEER.The results demonstrate a spatial resolution of tens of micrometers.The interaction of the beams with the target and the beam transport of the transmitted electrons are further simulated with EGS5 and PARMELA codes,with the results showing good agreement with the experimental resolution.Furthermore,the experiment can be improved by adding an aperture at the Fourier plane.
基金financially supported by the National Natural Science Foundation of China(U1867215,11722543,11875211,U1932134)Suzhou Key Industrial Technology Innovation project(SYG201828)+1 种基金Hubei Provincial Natural Science Foundation(2019CFA036)the Fundamental Research Funds for the Central Universities(2042020kf0211)
文摘Despite the tremendous efforts devoted to enhancing the activity of oxygen evolution reaction(OER)catalysts,there is still a huge challenge to deeply understand the electronic structure characteristics of transition metal oxide to guide the design of more active catalysts.Herein,Fe_(3)O_(4)with oxygen vacancies(Fe_(3)O_(4)-Vac)was synthesized via Ar ion irradiation method and its OER activity was greatly improved by properly modulating the electron density around Fe atoms.The electron density of Fe_(3)O_(4)-Vac around Fe atoms increased compared to that of Fe_(3)O_(4)according to the characterization of synchrotron-based X-ray absorption near-edge structure(XANES),extended X-ray absorption fine structure(EXAFS)spectra,and density functional theory(DFT)calculation.Moreover,the DFT results indicate the enhancement of the desorption of HOO^(*)groups which significantly reduced the OER reaction barrier.Fe_(3)O_(4)-Vac catalyst shows an overpotential of 353 m V,lower than that of Fe OOH(853 m V)and Fe_(3)O_(4)(415 m V)at 10 m A cm^(-2),and a low Tafel slope of 50 m V dec^(-1)in 1 M KOH,which was even better than commercial RuO_(2)at high potential.This modulation approach provides us with valuable insights for exploring efficient and robust water-splitting electrocatalysts.
