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Highly effective charge transfer on ultrathin CuInS_(2) nanosheets for photocatalytic hydrogen evolution 被引量:1
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作者 ZHAO Min JIANG Zishi +1 位作者 WANG Qiang SUN Jianhui 《黑龙江大学工程学报(中英俄文)》 2025年第1期10-18,共9页
Photocatalytic hydrogen production technology is an ideal approach to addressing energy and environmental issues,with efficient charge transfer being the key to achieving high-performance hydrogen production.Ultra-thi... Photocatalytic hydrogen production technology is an ideal approach to addressing energy and environmental issues,with efficient charge transfer being the key to achieving high-performance hydrogen production.Ultra-thin CuInS_(2)nanosheets were prepared through a solvothermal method.Subsequently,metallic Ni was surface-modified onto CuInS_(2)through photo-deposition to serve as a co-catalyst.The optimized photocatalyst exhibited a hydrogen production rate of 15.5 mmol·g^(-1)·h^(-1)in water when used an ascorbic acid as hole scavenger,which is 9 times that of the original CuInS_(2).Transient absorption spectra(TAS)analysis demonstrates that the hole transfer from CuInS_(2)nanosheets to ascorbic acid,yielding a long-lived electron with a lifetime of 45.6μs.The electrons in CuInS_(2)are efficiently captured by Ni as active sites for driving hydrogen evolution.In situ TAS further indicates that ascorbic acid and Ni sites synergistically promote the electron transfer dynamics of CuInS_(2),achieving an electron transfer efficiency of 48.4%.This work provides a viable strategy for designing highly efficient photocatalysts with enhanced charge transfer. 展开更多
关键词 semiconductor nanosheets CuInS_(2) photocatalytic hydrogen charge transfer dynamics transient absorption spectra
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Mobile blue-light communication over a signal optical path using a time-division multiplexing scheme 被引量:1
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作者 Pengzhan Liu Linning Wang +6 位作者 Jiayao Zhou Xinijie Mo Yingze Liang Jiahao Gou Ziqian Qi Ziping Cao Yongjin Wang 《Journal of Semiconductors》 2025年第3期82-88,共7页
Multiple quantum well(MQW) Ⅲ-nitride diodes that can simultaneously emit and detect light feature an overlapping region between their electroluminescence and responsivity spectra, which allows them to be simultaneous... Multiple quantum well(MQW) Ⅲ-nitride diodes that can simultaneously emit and detect light feature an overlapping region between their electroluminescence and responsivity spectra, which allows them to be simultaneously used as both a transmitter and a receiver in a wireless light communication system. Here, we demonstrate a mobile light communication system using a time-division multiplexing(TDM) scheme to achieve bidirectional data transmission via the same optical channel.Two identical blue MQW diodes are defined by software as a transmitter or a receiver. To address the light alignment issue, an image identification module integrated with a gimbal stabilizer is used to automatically detect the locations of moving targets;thus, underwater audio communication is realized via a mobile blue-light TDM communication mode. This approach not only uses a single link but also integrates mobile nodes in a practical network. 展开更多
关键词 multiple quantum well diodes electroluminescence and responsivity spectra overlap mobile light communication system time-division multiplexing scheme
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Construction of Even-Variable 2-Output Almost Optimal Five-Valued Spectra Boolean Functions
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作者 SONG Chao-Fan JI Yan-Han SUN Yu-Juan 《密码学报(中英文)》 北大核心 2025年第3期714-728,共15页
Five-valued Boolean functions play an important role in the design of symmetric cryptography.While the design and properties of single-output almost optimal five-valued spectra Boolean functions have been extensively ... Five-valued Boolean functions play an important role in the design of symmetric cryptography.While the design and properties of single-output almost optimal five-valued spectra Boolean functions have been extensively studied over the past few decades,there has been limited research on the construction of almost optimal five-valued spectra vectorial Boolean functions.In this paper,we present a construction method for even-variable 2-output almost optimal five-valued spectra balanced Boolean functions,whose Walsh spectra values belong to the set{0,±2^(n/2),±2^(n/2+1)},at the same time,we discuss the existence of sufficient conditions in the construction.Additionally,this paper presents a novel construction method for balanced single-output Boolean functions with even variables featuring a special five-valued spectral structure,whose Walsh spectra values are constrained to the set{0,±2^(n/2),±3·2^(n/2)}.These functions provide new canonical examples for the study of Boolean function spectral theory. 展开更多
关键词 Boolean function Walsh transform semi-bent function five-valued function totally disjoint spectra functions
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Time-resolved Electroluminescence of Charge Carrier Dynamics in Multiple-emitting-layer White QLEDs with Polyethyleneimine Interlayers
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作者 YAN Shanshan WANG Shen +2 位作者 LIANG Wencheng LIU Weiwei KONG Youchao 《发光学报》 北大核心 2025年第10期1851-1861,共11页
The charge carrier transport and recombination dynamics in the quantum dots-based light-emitting diodes(QLEDs)featuring multiple emitting layers(M-EMLs)has a great impact on the device performance.In this work,QLEDs b... The charge carrier transport and recombination dynamics in the quantum dots-based light-emitting diodes(QLEDs)featuring multiple emitting layers(M-EMLs)has a great impact on the device performance.In this work,QLEDs based on M-EMLs separated by polyethyleneimine ethoxylated(PEIE)layer with different stacking sequences of blue(B),green(G),and red(R)QDs layer were used to intuitively explore the injection,transportation and recombination processes of the charge carriers in QLEDs by using the time-resolved electroluminescence(TrEL)spectra.From the TrEL spectra mea-surements,green and red emissions were obtained first in the QLEDs with the EMLs sequences of G/PEIE/B/PEIE/R and B/PEIE/R/PEIE/G along the direction of light emission,respectively.While the QLEDs adopt EMLs sequences of B/PEIE/G/PEIE/R,the blue,green and red emissions were obtained nearly at the same time.The above phenomenon can be attributed to different charge carrier transmission and radiation recombination process in the EMLs due to different valence band offsets and conduction band offsets between R-,G-and B-QDs by using different sequences of EMLs.White emission with coordi-nates of(0.31,0.31)and correlated color temperature(CCT)of 5916 K was obtained in the QLEDs with the EMLs se-quences of B/PEIE/G/PEIE/R,which can be attributed to the relative uniform emission of B-,G-and R-QDs due to the effec-tive injection and radiation recombination of charge carriers in each of the EMLs.The above results have great significance for further understanding and improving the performance of QLEDs with M-EMLs. 展开更多
关键词 white QLEDs multiple emitting layers TrEL spectra charge carrier dynamics
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WITHDRAWAL:Predicting Irreducible Water Saturation of Unconventional Reservoirs by Using NMR T2 Spectra:Methods of Morphological Division and Fractal Models
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《Acta Geologica Sinica(English Edition)》 2025年第2期625-625,共1页
WITHDRAWAL:Zhang,J.J.,Guo,Y.Q.,Qin,Z.Y.,Wei,C.T.,Hu,Q.H.,Vandeginste,V.,Miao,H.Y.,Yao,P.,and Zhang,P.F.,“Predicting Irreducible Water Saturation of Unconventional Reservoirs by Using NMR T2 Spectra:Methods of Morphol... WITHDRAWAL:Zhang,J.J.,Guo,Y.Q.,Qin,Z.Y.,Wei,C.T.,Hu,Q.H.,Vandeginste,V.,Miao,H.Y.,Yao,P.,and Zhang,P.F.,“Predicting Irreducible Water Saturation of Unconventional Reservoirs by Using NMR T2 Spectra:Methods of Morphological Division and Fractal Models”,Acta Geologica Sinica-English Edition(Accepted Article):https://doi.org/10.1111/1755-6724.15094. 展开更多
关键词 fractal models morphological division nmr t spectra methods fractal models acta irreducible water saturation nmr t spectra
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Study on X-ray and electron-excited fluorescence spectroscopy of tungsten using TES
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作者 Bing-Jun Wu Jing-Kai Xia +5 位作者 Shuo Zhang Robin Cantor Wen-Tao Wu Jin-Hua Li Xiao-Ming Xie Zhi Liu 《Nuclear Science and Techniques》 2025年第4期119-126,共8页
In the exploration of celestial bodies,such as Mars,the Moon,and asteroids,X-ray fluorescence analysis has emerged as a critical tool for elemental analysis.However,the varying selection rules and excitation sources i... In the exploration of celestial bodies,such as Mars,the Moon,and asteroids,X-ray fluorescence analysis has emerged as a critical tool for elemental analysis.However,the varying selection rules and excitation sources introduce complexity.Specifically,these discrepancies can cause variations in the intensities of the characteristic spectral lines emitted by identical elements.These variations,compounded by the minimal energy spacing between these spectral lines,pose substantial challenges for conventional silicon drift detectors(SDD),hindering their ability to accurately differentiate these lines and provide detailed insights into the material structure.To overcome this challenge,a cryogenic X-ray spectrometer based on transition-edge sensor(TES)detector arrays is required to achieve precise measurements.This study measured and analyzed the K-edge characteristic lines of copper and the diverse L-edge characteristic lines of tungsten using a comparative analysis of the electron and X-ray excitation processes.For the electron excitation experiments,copper and tungsten targets were employed as X-ray sources,as they emit distinctive X-ray spectra upon electron-beam bombardment.In the photon excitation experiments,a molybdenum target was used to produce a continuous spectrum with the prominent Mo Kαlines to emit pure copper and tungsten samples.TES detectors were used for the comparative spectroscopic analysis.The initial comparison revealed no substantial differences in the Kαand Kβlines of copper across different excitation sources.Similarly,the Lαlines of tungsten exhibited uniformity under different excitation sources.However,this investigation revealed pronounced differences within the Lβline series.The study found that XRF spectra preferentially excite outer-shell electrons,in contrast to intrinsic spectra,owing to different photon and electron interaction mechanisms.Photon interactions are selection-ruledependent and involve a single electron,whereas electron interactions can involve multiple electrons without such limitations.This leads to varied excitation transitions,as evidenced in the observed Lβline series. 展开更多
关键词 X-ray spectra X-ray emission spectra and fluorescence Superconducting transition-edge sensor X-RAY γ-ray spectrometers
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Non-specific/specific SERS spectra concatenation for precise bacteria classifications with few samples using a residual neural network
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作者 Feihu Wu Gengwen Chen +10 位作者 Kaitao Lai Shiqing Zhang Yingchao Liu Ruijian Luo Xiaocong Wang Pinzhi Cao Yi Ye Jiarong Lian Junle Qu Zhigang Yang Xiaojun Peng 《Chinese Chemical Letters》 2025年第1期484-490,共7页
Deep learning neural network incorporating surface enhancement Raman scattering technique(SERS)is becoming as a powerful tool for the precise classifications and diagnosis of bacterial infections.However,the large amo... Deep learning neural network incorporating surface enhancement Raman scattering technique(SERS)is becoming as a powerful tool for the precise classifications and diagnosis of bacterial infections.However,the large amount of sample requirement and time-consuming sample collection severely hinder its applications.We herein propose a spectral concatenation strategy for residual neural network using nonspecific and specific SERS spectra for the training data augmentation,which is accessible to acquiring larger training dataset with same number of SERS spectra or same size of training dataset with fewer SERS spectra,compared with pure non-specific SERS spectra.With this strategy,the training loss exhibit rapid convergence,and an average accuracy up to 100%in bacteria classifications was achieved with50 SERS spectra for each kind of bacterium;even reduced to 20 SERS spectra per kind of bacterium,classification accuracy is still>95%,demonstrating marked advantage over the results without spectra concatenation.This method can markedly improve the classification accuracy under fewer samples and reduce the data collection workload,and can evidently enhance the performance when used in different machine learning models with high generalization ability.Therefore,this strategy is beneficial for rapid and accurate bacteria classifications with residual neural network. 展开更多
关键词 SERS Deep learning Resnet Bacteria classification Spectra concatenation
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Dataset for multifrequency terahertz sensing using photoluminescence spectroscopy of Rydberg atom vapor
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作者 Tao Li Xian-Zhe Li +7 位作者 Jun Wan Bin Zhang Xin-Yu Yang Qi-Rong Huang Lie Feng Wei Huang Kai-Qing Zhang Hai-Xiao Deng 《Nuclear Science and Techniques》 2025年第8期26-33,共8页
There is a growing interest in the rapid assessment of terahertz(THz)spectroscopy owing to its promising application pros-pects in nondestructive testing,security screening,and communication.In this study,we introduce... There is a growing interest in the rapid assessment of terahertz(THz)spectroscopy owing to its promising application pros-pects in nondestructive testing,security screening,and communication.In this study,we introduce a swift characterization method for THz spectroscopy that utilizes a THz-to-optical conversion system in a warm atomic vapor cell.By subtracting the photoluminescence(PL)spectra of cesium atoms with the THz field from those without the THz field,we obtained differential PL spectra that effectively characterized the 0.548 THz field.The differential PL spectra of Rydberg atoms offer the opportunity to quantify the THz field’s intensity and frequency,potentially paving the way for the development of THz spectroscopy based on warm atomic vapor cells. 展开更多
关键词 TERAHERTZ Rydberg state CESIUM Photoluminescence spectra
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Central-Pixel Guiding Sub-Pixel and Sub-Channel Convolution Network for Hyperspectral Image Classification
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作者 Xin Guan Shan Wang Qiang Li 《Journal of Beijing Institute of Technology》 2025年第5期510-525,共16页
In hyperspectral image classification(HSIC),accurately extracting spatial and spectral information from hyperspectral images(HSI)is crucial for achieving precise classification.However,due to low spatial resolution an... In hyperspectral image classification(HSIC),accurately extracting spatial and spectral information from hyperspectral images(HSI)is crucial for achieving precise classification.However,due to low spatial resolution and complex category boundary,mixed pixels containing features from multiple classes are inevitable in HSIs.Additionally,the spectral similarity among different classes challenge for extracting distinctive spectral features essential for HSIC.To address the impact of mixed pixels and spectral similarity for HSIC,we propose a central-pixel guiding sub-pixel and sub-channel convolution network(CP-SPSC)to extract more precise spatial and spectral features.Firstly,we designed spatial attention(CP-SPA)and spectral attention(CP-SPE)informed by the central pixel to effectively reduce spectral interference of irrelevant categories in the same patch.Furthermore,we use CP-SPA to guide 2D sub-pixel convolution(SPConv2d)to capture spatial features finer than the pixel level.Meanwhile,CP-SPE is also utilized to guide 1D sub-channel con-volution(SCConv1d)in selecting more precise spectral channels.For fusing spatial and spectral information at the feature-level,the spectral feature extension transformation module(SFET)adopts mirror-padding and snake permutation to transform 1D spectral information of the center pixel into 2D spectral features.Experiments on three popular datasets demonstrate that ours out-performs several state-of-the-art methods in accuracy. 展开更多
关键词 hyperspectral image classification similar spectra mixed pixel ATTENTION
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A deep learning approach for enhanced degradation diagnostics of NMC lithium-ion batteries via impedance spectra
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作者 Yue Sun Rui Xiong +2 位作者 Peng Wang Hailong Li Fengchun Sun 《Journal of Energy Chemistry》 2025年第8期894-907,共14页
Electrochemical impedance spectroscopy(EIS)offers valuable insights into the dynamic behaviors of lithium-ion batteries,making it a powerful and non-invasive tool for evaluating battery health.However,EIS falls short ... Electrochemical impedance spectroscopy(EIS)offers valuable insights into the dynamic behaviors of lithium-ion batteries,making it a powerful and non-invasive tool for evaluating battery health.However,EIS falls short in quantitatively determining the degree of specific degradation modes,which are essential for improving battery lifespan.This study introduces a novel approach employing deep neural networks enhanced by an attention mechanism to identify the degree of degradation modes.The proposed method can automatically determine the most relevant frequency ranges for each degradation mode,which can link impedance characteristics to battery degradation.To overcome the limitation of scarce labeled experimental data,simulation results derived from mechanistic models are incorporated into the model.Validation results demonstrate that the proposed method could achieve root mean square errors below 3%for estimating loss of lithium inventory and loss of active material of the positive electrode,and below 4%for estimating loss of active material of the negative electrode while requiring only 25%of early-stage experimental degradation data.By integrating simulation results,the proposed method achieves a reduction in maximum estimation error ranging from 42.92%to 66.30%across different temperatures and operating conditions compared to the baseline model trained solely on experimental data. 展开更多
关键词 Lithium-ion battery Degradation diagnostics Impedance spectra Integration strategy Deep learning
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Intermediate-high frequency dielectric permittivity of oil-wet rock and the wettability characterization
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作者 Pei-Qiang Zhao Yu Chen +3 位作者 Yu-Ting Hou Xiu-Ling Chen Wei Duan Shi-Zhen Ke 《Petroleum Science》 2025年第4期1485-1496,共12页
Wettability has complex effects on the physical properties of reservoir rocks.The wettability of rocks should be characterized accurately to explore and develop oil and gas.Researchers have studied the rock wettabilit... Wettability has complex effects on the physical properties of reservoir rocks.The wettability of rocks should be characterized accurately to explore and develop oil and gas.Researchers have studied the rock wettability by dielectric spectra which contained abundant information.To study the rock wettability from dielectric dispersion,four rock samples with different wettabilities were used to design an experimental measurement flow.The relative dielectric permittivity in the frequency range of 100 Hz-10MHz and nuclear magnetic resonance T_(2)spectra of the samples were obtained.Subsequently,the wettabilities of the rocks were verified by the T_(2)spectra.The dielectric dispersions of the samples under different conditions were analyzed.Furthermore,the simulated-annealing(SA)algorithm was used to invert the wettability and related parameters of the rocks by a dielectric dispersion model.The results indicated that the dielectric permittivity of lipophilic rocks is lower than that of hydrophilic rocks,and that the dielectric permittivity of hydrophilic rocks decreases faster as the frequency increases.The dielectric permittivity in the high-frequency band is associated with the water content.The rock wettability parameters obtained via inversion agreed well with the T_(2)spectra,and the saturation index of the rocks.The errors between the rock permittivity calculated by the inverted parameters and the experimentally measured values were minor,indicating that rock wettability could be accurately characterized using dielectric dispersion data. 展开更多
关键词 WETTABILITY Dielectric permittivity NMR T2 spectra Simulated annealing
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Impact of assimilating buoy directional spectra on tropical cyclone wind-wave modeling:a case study of Isaias(2020)
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作者 Jincan Liu Yongjun Jia +2 位作者 Jie Ding Jiagen Wang Jichao Wang 《Acta Oceanologica Sinica》 2025年第10期244-270,共27页
This study applies Ensemble Optimal Interpolation(EnOI)to assimilate individual spectral components derived from National Data Buoy Center(NDBC)buoy directional spectra into the WAVEWATCHⅢ(WW3)wave model during tropi... This study applies Ensemble Optimal Interpolation(EnOI)to assimilate individual spectral components derived from National Data Buoy Center(NDBC)buoy directional spectra into the WAVEWATCHⅢ(WW3)wave model during tropical cyclone(TC)Isaias(2020).The analysis provides a comprehensive evaluation of the assimilation’s impact on wave parameters,frequency spectra,and directional spectra.Two series of assimilation experiments—one based on spectral components(Exp^(*)-DaSpec)and the other on significant wave height(Exp^(*)-DaSWH)—are evaluated against a non-assimilated control run(Exp-NoDa).Particular focus is placed on six key parameters:SWH,mean wave period(MWP),mean wave direction(MWD),mean wave directional spread(MWS),dominant wave period(DWP),and dominant wave direction(DWD).Sensitivity analyses suggest 400 km and 0.30 as appropriate values for the localization radius and observation error variance,respectively,though no single setting is optimal across all wave parameters.Exp4-DaSWH and Exp4-DaSpec are therefore selected as representative experiments.In non-independent validation,Exp4-DaSpec generally outperforms Exp-NoDa across MWP,MWD,MWS,DWP,and DWD,demonstrating closer agreement with observed frequency spectra and directional patterns.In independent validation,Exp4-DaSpec maintains superior overall performance,whereas Exp4-DaSWH shows only limited improvement.Exp4-DaSWH may capture the spectral peak near 0.1 Hz,although its directional characteristics remain largely similar to those of Exp-NoDa.Importantly,the assimilation experiments significantly improve SWH in both non-independent and independent validations,with Exp4-DaSWH slightly outperforming Exp4-DaSpec overall. 展开更多
关键词 tropical cyclone spectral component data assimilation buoy directional spectra wave modeling significant wave height
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Effect of orbital symmetry on atomic ionization in near-infrared laser fields
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作者 Manqi Xu Shilin Hu +1 位作者 Li Guo Jing Chen 《Chinese Physics B》 2025年第1期289-292,共4页
We have performed a comparative study of the photoelectron spectra adopting different initial states(2s or 2_(p0))of hydrogen atoms in a near-infrared laser pulse by using the full three-dimensional time-dependent Sch... We have performed a comparative study of the photoelectron spectra adopting different initial states(2s or 2_(p0))of hydrogen atoms in a near-infrared laser pulse by using the full three-dimensional time-dependent Schr?dinger equation.It is demonstrated that the atomic photoelectron spectra oscillate out of step as a function of electron kinetic energies for different initial states(2s or 2_(p0)),which is well reproduced by the simulations based on strong field approximation,and the above distinct feature is ascribed to the different interferences from the partial electron wave packets detached by positive and negative electric fields for different initial states of 2s and 2_(p0). 展开更多
关键词 orbital symmetry photoelectron spectra strong-field approximation
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Study of shell evolution in neutron-rich boron,carbon,and nitrogen isotopes with in-medium similarity renormalization group calculations
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作者 Liu-Yuan Shen Qi Yuan +3 位作者 Hong-Hui Li Meng-Ran Xie Jian-Guo Li Wei Zuo 《Nuclear Science and Techniques》 2025年第11期315-325,共11页
Neutron-rich boron,carbon,and nitrogen isotopes have garnered extensive experimental and theoretical interest.In the present work,we conducted a comprehensive study of these nuclei by utilizing ab initio valence-space... Neutron-rich boron,carbon,and nitrogen isotopes have garnered extensive experimental and theoretical interest.In the present work,we conducted a comprehensive study of these nuclei by utilizing ab initio valence-space in-medium similarity renormalization group calculations with chiral nucleon-nucleon and three-nucleon interactions.First,we systematically calculated the spectra of nuclei.Our results align well with the available experimental data,which are comparable to phenomenological shell model calculations.Subsequently,the evolution of the N=14 and N=16 shell gaps is discussed based on the calculated spectra and the effective single-particle energies.Our calculations suggest that the N=14 neutron subshell is present in the oxygen isotopes but disappears in the boron,carbon,and nitrogen isotopic chains.Moreover,the N=16 subshell is present in all isotopes but gradually decreases from^(24)O to^(21)B.These results provide valuable information for future studies. 展开更多
关键词 Ab initio calculations Chiral nuclear forces Shell evolution Low-lying spectra
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Excitation of long-period free oscillations by the 2011 Tohoku earthquake:Numerical experiments and influence of source parameters
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作者 Wei Luan Chuanyi Zou Wenbin Shen 《Geodesy and Geodynamics》 2025年第5期546-557,共12页
Long-period free oscillations provide robust information for the spatio-temporal characteristics of large earthquakes.In this study,we employ a normal-mode summation algorithm to generate threecomponent seismograms wi... Long-period free oscillations provide robust information for the spatio-temporal characteristics of large earthquakes.In this study,we employ a normal-mode summation algorithm to generate threecomponent seismograms within an aspherical,anelastic,and rotating Earth model,focusing on the excitation of seismic normal modes by the 2011 Tohoku megathrust earthquake.Specifically,we analyze the effects of seismic source parameters,including fault geometry,focal depth,and rupture duration.By comparing synthetic free oscillation spectra with observed data,we validate several source mechanisms and emphasize the need for horizontal observations to improve seismic mechanism inversions.Our quantitative analyses reveal that among fault geometry parameters,dip and slip angles have a more pronounced impact on excitation amplitudes than fault strikes.Certain fault configurations enhance the detectability of specific modes,underscoring the relationship between fault geometry and mode excitation.Normal modes also exhibit varying sensitivity to focal depth,with significant excitation amplitude changes at discontinuity boundaries.Additionally,we demonstrate that while rupture duration can be inferred by minimizing differences between observed and synthetic spectra,more extensive records and modes should be included. 展开更多
关键词 Synthetic free oscillation spectra 2011 Tohoku earthquake Normal-mode summation Excitation amplitude Source mechanism
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Anharmonic and Damped Correction to Displaced Franck-Condon Factors for Simulating Molecular Absorption and Fluorescence Spectra
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作者 Chaoyuan Zhu 《Chinese Journal of Chemical Physics》 2025年第5期546-564,I0147,共20页
The anharmonic correction to displaced Franck-Condon(FC)factors introduces a first-order perturbative correction to the Huang-Rhys factors,enabling accurate simulation of vibronic spectra in the gas phase.In contrast,... The anharmonic correction to displaced Franck-Condon(FC)factors introduces a first-order perturbative correction to the Huang-Rhys factors,enabling accurate simulation of vibronic spectra in the gas phase.In contrast,the damped correction to displaced FC factors provides a non-perturbative modification to the Huang-Rhys factors for simulating vibronic spectra in solution,where the damped local-mode motions of the solute molecule effectively represent strong solute-solvent interactions.Practically,the damped FC method is implemented by transforming the mass-weighted unperturbed Hessian matrix(gas phase)into a perturbed Hessian matrix(solution phase)through effective scaling of atomic masses.The anharmonic FC method is applied to simulate the absorption and fluorescence spectra of the pyridine molecule.The results reveal an enhancement in absorption intensity and a corresponding weakening of fluorescence in the first excited state,which are in good agreement with experimental observations.The damped FC method is further employed to reproduce solvent-enhanced absorption and fluorescence spectra for perylene and carbazole molecules in solution.For perylene in benzene,a single-group mass-scaling parameter successfully reproduces the observed spectral enhancement.For carbazole in n-hexane,however,multiple-group mass-scaling parameters are required to capture the extremely enhanced spectral features.Overall,the present anharmonic and damped corrections to displaced Franck-Condon factors provide an analytically tractable and efficient framework for simulating vibronic spectra of large and complex molecular systems. 展开更多
关键词 Franck-Condon factors Molecular absorption and fluorescence spectra Huang-Rhys factors Solvent effects
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Mossbauer,optical and structural properties of Fe^(3+) ion in borate glass
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作者 Essam A.Elkelany Hesham Y.Amin +3 位作者 A.Samir M.M.EL-Hady H.H.El-Bahnasawy Moukhtar A.Hassan 《Journal of Rare Earths》 2025年第1期162-170,I0006,共10页
Lanthanum-bearing iron lithium borate glass is a quaternary system for oxide glasses and was prepared via the melt-quenching method.The present article correlates the structure,optical,ligand field and M?ssbauer data ... Lanthanum-bearing iron lithium borate glass is a quaternary system for oxide glasses and was prepared via the melt-quenching method.The present article correlates the structure,optical,ligand field and M?ssbauer data on iron lithium borate glass co ntaining La^(3+).The density was measured,while the molar volume was calculated.Other physical parameters are well-described.With increasing the La_(2)O_(3) content within the glass network,infrared spectra analysis reveals structural modifications such as the increase in BO_(4) units and the decline in both BO_(3) units and NBO bonds content.Furthermore,optical absorption spectra were measured.The absorption spectra disclose a plethora of electronic transitions that are related to Fe^(3+)in tetrahedral and octahedral sites,however,Fe^(2+)phase is not observed in optical spectra,but it has a clear signature in M?ssbauer spectra.Besides,the glass absorption edges undergo a clear blue shift,reflecting an increased band gap energy(1.96-2.28 eV).The decline in NBO bonds justifies this trend.Bewitchingly,the values of crystal field splitting are increased,while the values of Racah parameters are decreased.This trend is justified by the decline in NBO bonds and increases electron localization around Fe cations.M?ssbauer spectra confirm the existence of Fe^(3+)in tetrahedral and octahedral sites,while Fe^(2+)exists in only a tetrahedral state.With increasing La_(2)O_(3) content,the isomer shift of Fe^(3+)in tetrahedral sites changes to be 0.312-0.329 mm/s,while the isomer shift of octahedral Fe^(3+)is 0.424-0.456 mm/s.These findings coincide with optical data.While the isomer shift of tetrahedral Fe^(2+)is 0.902-0.911 mm/s.Our results of structural,optical and ligand field associated with M?ssbauer spectra open more vistas toward the utility of these samples in the optics realm. 展开更多
关键词 Fe3+ions Rare-earth oxide Mossbauer spectra Ligand field parameters Optical properties
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Optimization of the prompt fission neutron spectra of ^(239)Pu(n,f)via criticality benchmarking
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作者 Jia-Hao Chen Bo Yang +5 位作者 Qing-Gang Jia Rui Li Wen-Di Chen Hai-Rui Guo Wei-Li Sun Tao Ye 《Nuclear Science and Techniques》 2025年第9期139-149,共11页
Prompt fission neutron spectra(PFNS)have a significant role in nuclear science and technology.In this study,the PFNS for^(239)Pu are evaluated using both differential and integral experimental data.A method that lever... Prompt fission neutron spectra(PFNS)have a significant role in nuclear science and technology.In this study,the PFNS for^(239)Pu are evaluated using both differential and integral experimental data.A method that leverages integral criticality benchmark experiments to constrain the PFNS data is introduced.The measured central values of the PFNS are perturbed by constructing a covariance matrix.The PFNS are sampled using two types of covariance matrices,either generated with an assumed correlation matrix and incorporating experimental uncertainties or derived directly from experimental reports.The joint Monte Carlo transport code is employed to perform transport simulations on five criticality benchmark assemblies by utilizing perturbed PFNS data.Extensive simulations result in an optimized PFNS that shows improved agreement with the integral criticality benchmark experiments.This study introduces a novel approach for optimizing differential experimental data through integral experiments,particularly when a covariance matrix is not provided. 展开更多
关键词 Prompt fission neutron spectra Differential nuclear data Criticality benchmark Random sample Transport simulation
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In Situ Unraveling Surface Reconstruction of Ni-CoP Nanowire for Excellent Alkaline Water Electrolysis
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作者 Haiquan Liu Sihang Hu +9 位作者 Baojun Long Huan Dai Yafei Yang Menghua Yang Qi Zhang Zunjian Ke Wenqing Li Dong He Ziyu Wang Xiangheng Xiao 《Energy & Environmental Materials》 2025年第2期167-175,共9页
The surface reconstruction behavior of transition metal phosphides precursors is considered as an important method to prepare efficient oxygen evolution catalysts,but there are still significant challenges in guiding ... The surface reconstruction behavior of transition metal phosphides precursors is considered as an important method to prepare efficient oxygen evolution catalysts,but there are still significant challenges in guiding catalyst design at the atomic scale.Here,the CoP nanowire with excellent water splitting performance and stability is used as a catalytic model to study the reconstruction process.Obvious double redox signals and valence evolution behavior of the Co site are observed,corresponding to Co^(2+)/Co^(3+)and Co^(3+)/Co4+caused by auto-oxidation process.Importantly,the in situ Raman spectrum exhibits the vibration signal of Co-OH in the non-Faradaic potential interval for oxygen evolution reaction,which is considered the initial step in reconstruction process.Density functional theory and ab initio molecular dynamics are used to elucidate this process at the atomic scale:First,OH^(-)exhibits a lower adsorption energy barrier and proton desorption energy barrier at the configuration surface,which proposes the formation of a single oxygen(-O)group.Under a higher-O group coverage,the Co-P bond is destroyed along with the POx groups.Subsequently,lower P vacancy formation energy confirm that the Ni-CoP configuration can fast transform into a highly active phase.Based on the optimized reconstruction behavior and rate-limiting barrier,the Ni-CoP nanowire exhibit an excellent overpotential of 1.59 V at 10 mA cm^(-2) for overall water splitting,which demonstrates low degradation(2.62%)during the 100 mA cm^(-2) for 100 h.This work provide systematic insights into the atomic-level reconstruction mechanism of transition metal phosphides,which benefit further design of water splitting catalysts. 展开更多
关键词 in situ Raman spectra oxygen evolution reaction phase transformation surface reconstruction transition metal phosphides
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Empirical relationship between significant wave period and wave energy period in the coastal waters of China
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作者 Yuhuan Xue Chuanjiang Huang +2 位作者 Gang Wang Dejun Dai Fangli Qiao 《Acta Oceanologica Sinica》 2025年第1期50-58,共9页
Significant wave period is an important parameter in coastal and offshore engineering design.Traditional spectral wave models do not directly calculate this parameter,which means that it needs to be estimated from the... Significant wave period is an important parameter in coastal and offshore engineering design.Traditional spectral wave models do not directly calculate this parameter,which means that it needs to be estimated from the spectral periods using empirical formulas.The wave energy period is one of the wave periods directly output by many wave models and is often used in studies of wave energy.This study investigated the relationship between significant wave period and wave energy period using wave data measured at three stations in the coastal waters of China.The observations recorded at these stations in the South China Sea,the East China Sea,and the Bohai Sea covered a wide range of surface wave conditions.Analysis indicated that the ratio of significant wave period to wave energy period is closely related to the Goda peakedness parameter of the wave spectra.Therefore,we proposed an empirical formula in which significant wave period is a function of wave energy period and the Goda peakedness parameter.Evaluation results showed that the performance of this formula is substantially better than that of fitting formulas that use constant coefficients. 展开更多
关键词 surface waves significant wave period wave energy period wave spectral parameter wave spectra
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