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A Benchmark Study of Density Functional Theory(DFT)Methods for Mo-Catalyzed Carbonyl Oxidative Addition
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作者 Chen Zitong Wang Liwei +1 位作者 Shen Xiao Qi Xiaotian 《有机化学》 北大核心 2026年第2期507-514,共8页
In molybdenum chemistry,the oxidative addition of o-quinone or 1,2-dicarbonyl compounds to molybdenum has been widely used in Mo-catalyzed C—C bond construction.The carbonyl oxidative addition to Mo(0)or Mo(Ⅱ)is the... In molybdenum chemistry,the oxidative addition of o-quinone or 1,2-dicarbonyl compounds to molybdenum has been widely used in Mo-catalyzed C—C bond construction.The carbonyl oxidative addition to Mo(0)or Mo(Ⅱ)is the critical elementary reaction of molybdenum catalysis.However,the relevant density functional theory(DFT)studies are relatively scarce,especially regarding the rational selection of functionals.In this work,14 functionals were employed to investigate the Mo-catalyzed carbonyl oxidative addition step.A benchmark study was carried out to evaluate their performance in structure optimization and energy calculation.Analyses of mean absolute error(MAE)and mean squared error(MSE)indicated that the B3LYP-D3(BJ),TPSSh,and ωB97X-D functionals exhibited superior performance in structure optimization.Using the DLPNO-CCSD(T)functional as the reference,the M06,M06-L,and MN15-L functionals exhibited good performance for energy calculation based on the structures optimized using the B3LYP-D3(BJ)functional.In particular,MN15-L provided the best performance with the smallest MAE and MSE. 展开更多
关键词 molybdenum catalysis carbonyl oxidation addition density functional theory(DFT)calculation DFT benchmark study
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Density of Anisotropic Infinite Dimensional Banach Space-Valued Musielak-Orlicz Spaces
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作者 Yali HE Jingshi XU 《Journal of Mathematical Research with Applications》 2026年第2期273-284,共12页
In this paper,we first obtain the density of compactly supported bounded functions in anisotropic infinite dimensional Banach space-valued Musielak-Orlicz spaces.Then,we present the sufficient condition for the space ... In this paper,we first obtain the density of compactly supported bounded functions in anisotropic infinite dimensional Banach space-valued Musielak-Orlicz spaces.Then,we present the sufficient condition for the space of compactly supported smooth functions to be dense in anisotropic infinite dimensional Banach space-valued Musielak-Orlicz spaces.Moreover,the modular density is also given. 展开更多
关键词 ANISOTROPIC Banach space-valued density Musielak-Orlicz space
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Ab initio density functional theory approach to warm dense hydrogen:From density response to electronic correlations
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作者 Zhandos A.Moldabekov Xuecheng Shao +5 位作者 Hannah M.Bellenbaum Cheng Ma Wenhui Mi Sebastian Schwalbe Jan Vorberger Tobias Dornheim 《Matter and Radiation at Extremes》 2026年第2期14-20,共7页
Understanding the properties of warm dense hydrogen is of key importance for the modeling of compact astrophysical objects and to understand and further optimize inertial confinement fusion applications.The workhorse ... Understanding the properties of warm dense hydrogen is of key importance for the modeling of compact astrophysical objects and to understand and further optimize inertial confinement fusion applications.The workhorse of warm dense matter theory is thermal density functional theory(DFT),which,however,suffers from two limitations:(i)its accuracy can depend on the utilized exchange-correlation functional,which has to be approximated,and(ii)it is generally limited to single-electron properties such as the density distribution.Here,we present a new ansatz combining time-dependent DFT results for the dynamic structure factor S_(ee)(q,ω)with static DFT results for the density response.This allows us to estimate the electron-electron static structure factor S_(ee)(q)of warm dense hydrogen with high accuracy over a broad range of densities and temperatures.In addition to its value for the study of warm dense matter,our work opens up new avenues for the future study of electronic correlations exclusively within the framework of DFT for a host of applications. 展开更多
关键词 thermal density functional theory dft whichhoweversuffers understanding properties warm dense hydrogen thermal density functional theory understand further optimize inertial confinement fusion applicationsthe warm dense matter theory electronic correlations warm dense hydrogen density functional theory
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The sequestration of metal nanoparticles in the liver:A trade-off between density and degradability
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作者 Junjie Ma Li Zeng +14 位作者 Yaquan Liu Shunhao Wang Min Li Linlin Yao Gang Tang Ziniu Wang Jiexia Cheng Qi Wu Guangxuan Wang Chunzhen Shi Liqun Chen Runzeng Liu Jie Gao Guangbo Qu Guibin Jiang 《Journal of Environmental Sciences》 2026年第2期682-689,共8页
The widespread use and casual disposal of nanoproducts increase human exposure to nanoparticles(NPs),posing potential health risks.When coming into contact with biofluid,NPs passively move in the bloodstream and reach... The widespread use and casual disposal of nanoproducts increase human exposure to nanoparticles(NPs),posing potential health risks.When coming into contact with biofluid,NPs passively move in the bloodstream and reach target organs and cells.The nano-bio interactions,distribution,and fate of NPs are highly dependent on their physicochemical properties after direct exposure into the systemic circulation.In this study,silver nanoparticles(AgNPs)and gold nanoparticles(AuNPs)with the same size,shape,surface chemistry,and particle number but different densities were co-exposed to mice to explore their blood circulation and liver accumulation.The co-exposure avoids the individual differences in a single-material exposure model.Post-exposure,Au remained longer in the bloodstream than Ag,while 92.2%of the injected dose(%ID)of Ag accumulated in the liver compared to 78.0%for Au.Over a span of 3 to 72 h,Ag content in bloodstream increased while Au was undetectable.In the liver,the%ID of Ag sharply decreased to 9.4%,while the%ID of Au remained nearly unchanged.We proved the gradual dissociation of AgNPs into Ag ions using a fluorescent probe.Therefore,density-dependent dynamics of NPs in the blood caused greater liver accumulation of low-density Ag.However,the gradual degradation of AgNPs contributes to a high degree of distribution of Ag in the body while the AuNPs remain sequestered in the liver.This study implies that the dynamic transformation of NPs complicates their density-dependent retention,which are plausible to determine the accumulation and biological effects to the organisms. 展开更多
关键词 Metal nanoparticles Stability density DISSOLUTION CO-EXPOSURE Fluorescent probe
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Neutron‑gamma density measurement method using the mass attenuation coefficient function
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作者 Jun‑Yan Chen Qiong Zhang 《Nuclear Science and Techniques》 2026年第1期180-192,共13页
Although traditional gamma-gamma density(GGD)logging technology is widely utilized,its potential environmental risks have prompted the development of more environmentally friendly neutron-gamma density(NGD)logging tec... Although traditional gamma-gamma density(GGD)logging technology is widely utilized,its potential environmental risks have prompted the development of more environmentally friendly neutron-gamma density(NGD)logging technology.However,NGD measurements are influenced by both neutron and gamma radiations.In the logging environment,variations in the formation composition indicate different elemental compositions,which affect the neutron-gamma reaction cross-sections and gamma generation.Compared to traditional gamma sources such as Cs-137,these changes significantly affect the generation and transport of neutron-induced inelastic gamma rays and hinder accurate measurements.To address this,a novel method is proposed that incorporates the mass attenuation coefficient function to account for the effects of various lithologies and pore contents on gamma-ray attenuation,thereby achieving more accurate density measurements by clarifying the transport processes of inelastic gamma rays with varying energies and spatial distributions in varied logging environments.The proposed method avoids the complex correction of neutron transport and is verified through Monte Carlo simulations for its applicability across various lithologies and pore contents,demonstrating absolute density errors that are less than 0.02 g/cm^(3)in clean formations and indicating good accuracy.This study clarifies the NGD mechanism and provides theoretical guidance for the application of NGD logging methods.Further studies will be conducted on extreme environmental conditions and tool calibration. 展开更多
关键词 Neutron-gamma density Mass attenuation coefficient Monte Carlo simulation
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Effective Density of Ambient Black Carbon Aerosols:Implications for Morphological Transformation and Dry Deposition
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作者 Hang LIU Xiaole PAN +11 位作者 Xueshun CHEN Aodong DU Shandong LEI Yuting ZHANG Weijie YAO Jing Ye Zhuolun Li Jinyuan XIN Jie LI Yele SUN Junji CAO Zifa WANG 《Advances in Atmospheric Sciences》 2026年第5期1019-1032,I0024-I0033,共24页
The effective density(ρ_(eff))is a key parameter of black carbon-containing(BCc)particles and is related to their morphologies,deposition processes,and optical properties.In this study,a tandem system was established... The effective density(ρ_(eff))is a key parameter of black carbon-containing(BCc)particles and is related to their morphologies,deposition processes,and optical properties.In this study,a tandem system was established and used to determine theρ_(eff)of ambient BCc particles.The results showed that theρ_(eff)distribution of ambient BCc particles exhibited a bimodal pattern with a left peak located at 0.69 g cm^(-3)and a right peak at 1.45 g cm^(-3).The averageρ_(eff)of BCc particles over the entire observation period was 1.38 g cm^(-3).Theρ_(eff)of BCc particles showed a clear diurnal pattern with a relatively stable distribution at night and large variations during the daytime.Theρ_(eff)value was demonstrated to be a good indicator of BCc particle morphology.BCc particles became more regular with increasingρ_(eff)related to the increasing coating thickness.More coating led to morphological restructuring of BCc particles.The restructuring could be more efficient under high relative humidity conditions.The observed data were further used in a dry deposition scheme,and it was found that the dry deposition velocity of fresh emitted BCc could be largely influenced by its irregular shape.This study reveals the presence of a significant amount of low-density/irregularly shaped black carbon in the environment with rapid morphological changes occurring during the daytime and highlights the need to consider morphological influences in future research on the physicochemical properties of BCc. 展开更多
关键词 black carbon effective density particle morphology dry deposition mass-mobility relationship
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The effect of exercise rehabilitation on bone mineral density,muscle strength,and physical function outcomes in ACL ruptures:A randomized controlled clinical trial
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作者 Yue Wu Ruilan Dai +4 位作者 Yunan Zhou Wenqiang Yan Shuang Ren Xi Gong Yingfang Ao 《Sports Medicine and Health Science》 2026年第2期185-192,共8页
The purpose is to explore the effects of Exercise rehabilitation(ER)on bone mineral density(BMD)of the knee,muscle strength(MS),and physical function(PF)after ACL rupture.Finally,A total of 58 patients were randomized... The purpose is to explore the effects of Exercise rehabilitation(ER)on bone mineral density(BMD)of the knee,muscle strength(MS),and physical function(PF)after ACL rupture.Finally,A total of 58 patients were randomized into 2 groups(Control Group[CON]:conventional treatment,male=16,female=13,age=[31.63±8.01]years;Exercise rehabilitation group[ER]:6-week ER on CON basis,male=17,female=12,age=[31.26±7.07]years).At baseline and 6 weeks,the knee BMD was measured using DEXA,MS and PF measures were recorded by isokinetic strength test,IKDC,Lysholm,and VAS score.T-tests,analysis of variance(ANOVA),and Mann-Whitney tests were used for comparisons.The BMD outcomes:after a 6-week period,the BMD of the CON([1.47±0.24]g·cm^(-2))was significantly lower than that of the ER([1.65±0.37]g·cm^(-2))at lateral condyle of femur(LCF)(p=0.041).MS outcomes:at 6 weeks,the relative peak torque(RPT)of the quadriceps and hamstrings during concentric contractions in ER group were significantly higher than that in CON group(p<0.001,p=0.017).Similarly,during eccentric contractions in ER group,the RPT of the quadriceps and the H/Q ratio revealed significant variations from the CON group(p=0.033,p=0.043).PF outcomes:the IKDC,Lysholm,and VAS scores of the ER group were significantly improved compared to the CON group(p<0.001,p<0.001,p=0.002).The conclusion is that 6 weeks of ER intervention for patients with ACL rupture can effectively delay the decline of BMD in the LCF of the knee joint,and enhance the restoration of MS and PF.This provides guidance for clinical rehabilitation. 展开更多
关键词 Anterior cruciate ligament REHABILITATION Bone mineral density Joint function
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Atomic density disturbance rejection in atomic gyroscopes via faraday polarimetric decoupling
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作者 Zehua Liu Yifan Yan +5 位作者 Haoying Pang Xinhui Liu Jixi Lu Xusheng Lei Zhuo Wang Wei Quan 《Defence Technology(防务技术)》 2026年第1期1-10,共10页
Atomic spin gyroscopes are promising candidates for next-generation inertial navigation due to extremely high theoretical precision,relatively small size among atomic gyroscopes,and promising potential for miniaturiza... Atomic spin gyroscopes are promising candidates for next-generation inertial navigation due to extremely high theoretical precision,relatively small size among atomic gyroscopes,and promising potential for miniaturization.In particular,the spin-exchange relaxation-free(SERF)atomic gyroscope relies on optical pumping to polarize atoms,enabling rotation sensing through the Faraday optical rotation angle(FORA).However,fluctuations in atomic density introduce systematic errors in FORA measurements,limiting long-term stability.We present a data-driven decoupling method that isolates atomic density fluctuations from the FORA signal by modeling spatially resolved light absorption in the vapor cell.The model accounts for the spatial distribution of spin polarization in the pump-light interaction volume,density-dependent relaxation rates,wall-induced relaxation,and polarization diffusion,and is implemented within a finite-element framework.Compared to the conventional Lambert-Beer law,which assumes one-dimensional homogeneity,our approach captures the full threedimensional density and polarization distribution,significantly improving the accuracy of light absorption modeling.The resulting absorption-density maps are used to train a feedforward neural network,yielding a high-precision estimator for atomic density fluctuations.This estimator enables the construction of a decoupling equation that separates the density contribution from the FORA signal.Experimental validation shows that this method improves the bias instability atσ(100 s)of the gyroscope was improved by 73.1%compared to traditional platinum-resistance-based stabilization.The proposed framework is general and can be extended to other optical pumping-based sensors,such as optically pumped magnetometers. 展开更多
关键词 Atomic gyroscope SERF gyroscope Atomic density Optically pumped sensors
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Effects of Nitrogen Rate and Planting Density on the Growth and Quality of Tobacco Cultivar Chuxue 80
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作者 Xiao WANG Jiuchang SHI +4 位作者 Guangpu ZHANG Changhe CHENG Guanghua HUANG Huan HUANG Baoming QIAO 《Asian Agricultural Research》 2026年第1期36-38,45,共4页
[Objectives]To investigate the effects of different planting densities and nitrogen application rates on the yield and quality of the tobacco cultivar Chuxue 80.[Methods]A field experiment was conducted in Hubei Provi... [Objectives]To investigate the effects of different planting densities and nitrogen application rates on the yield and quality of the tobacco cultivar Chuxue 80.[Methods]A field experiment was conducted in Hubei Province,evaluating various combinations of planting density and nitrogen rate for Chuxue 80.[Results]At the maturity stage,the TN1 treatment(5 kg N per 667 m^(2) with a density of 1900 plants per 667 m^(2))demonstrated the most favorable agronomic performance.The TN9 treatment(11 kg N per 667 m^(2) with a density of 1110 plants per 667 m^(2))achieved the highest wrapper tobacco yield and output value.Meanwhile,the TN5 treatment(8 kg N per 667 m^(2) with a density of 1515 plants per 667 m^(2))resulted in the best smoking quality.[Conclusions]The TN9 treatment,with a planting density of 1110 plants per 667 m^(2) and a nitrogen application rate of 11 kg per 667 m^(2),is recommended as the optimal cultivation practice for Chuxue 80 in Hubei Province. 展开更多
关键词 TOBACCO Nitrogen application rate Planting density Agronomic traits Smoking quality
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Land use type shapes carbon pathways in Tibetan alpine ecosystems:Characterization of ^(13)C abundance in aggregates and density fractions
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作者 Xin Wan Dangjun Wang +7 位作者 Junya Li Shuaiwen Zhang Linyang Li Minghui He Zhiguo Li Hao Jiang Peng Chen Yi Liu 《Journal of Integrative Agriculture》 2026年第2期448-459,共12页
Insight into the carbon turnover in soil aggregates and density fractions is essential for reducing the uncertainty in estimating carbon pools on the Tibetan Plateau,and how they vary with land use type is unclear.In ... Insight into the carbon turnover in soil aggregates and density fractions is essential for reducing the uncertainty in estimating carbon pools on the Tibetan Plateau,and how they vary with land use type is unclear.In this study,the effect of land use type on carbon storage and fractionation was quantified based on organic carbon and its^(13)C abundance at the microscale of soil aggregates and density fractions in Tibetan alpine ecosystems.The sequence of soil aggregate destruction in the land use types of plantation(13.1%)<shrubland(32.7%)<grassland(47.9%)<farmland(61.8%)shows that plantations strengthen the soil structure.Plantation land had a greater contribution of light fraction organic carbon(28.3%)but a lower contribution of mineral-associated organic carbon(40.6%)to the carbon stock compared to farmland(13.5 and 70.3%).Interestingly,plantation land enhanced the aggregational differentiation of organic carbon and^(13)C in each density fraction,whereas no such phenomenon existed in the soil organic carbon.Carbon isotope analyses revealed that carbon transfer in the plantation land occurred from the light fraction in macroaggregates(–24.9‰)to the mineral-associated fraction in microaggregates(–19.9‰).When compared to the other three land use types,the low transferability of carbon in aggregates and density fractions in plantation land provides a stable carbon pool for the Tibetan Plateau.This study shows that plantations can mitigate global climate change by slowing carbon transfer and increasing carbon storage at the microscale of aggregates and density fractions in alpine regions. 展开更多
关键词 land use type soil aggregate density fractions carbon transfer Tibetan Plateau
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Enhancing yield of modern maize(Zea mays L.)hybrids through optimization of population photosynthetic capacity and light-nitrogen use efficiency under high planting density
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作者 Zhenlong Wang Pin He +7 位作者 Xuyao Li Tieshan Liu Saud Shah Hao Ren Baizhao Ren Peng Liu Jiwang Zhang Bin Zhao 《Journal of Integrative Agriculture》 2026年第3期938-951,共14页
In maize production,the development of density-tolerant and lodging-resistant varieties has made dense planting an effective strategy for achieving high and stable yields,with superior hybrids serving as a prerequisit... In maize production,the development of density-tolerant and lodging-resistant varieties has made dense planting an effective strategy for achieving high and stable yields,with superior hybrids serving as a prerequisite for successful highdensity cultivation.However,the photosynthetic mechanisms underlying improved density tolerance in maize hybrids released across different eras in China remain unclear.This study investigates 40 years of breeding progress toward enhanced photosynthetic traits under varying planting densities and elucidates the physiological and ecological bases of improved density tolerance in maize hybrids.A three-year field experiment was conducted from 2019 to 2021 to compare eight major Chinese hybrids from four decadal cohorts under three planting densities:45,000(D1),67,500(D2),and 90,000(D3)plants ha^(-1).At high density(D3),modern hybrids exhibited a more optimal canopy architecture and superior leaf photosynthetic performance compared to older hybrids,despite a slight reduction in specific leaf nitrogen.Notably,modern hybrids(2000s)were able to maintain higher net photosynthetic rates and photosynthetic nitrogen use efficiency(PNUE)at D3,resulting in the highest grain yield(GY),which was 118.47%greater than that of older hybrids(1970s).Leaf area duration after anthesis,total chlorophyll content,key photosynthetic enzyme activities,and maximum quantum efficiency of PSII photochemistry were all positively correlated with GY.Among these,PNUE showed the strongest correlation with grain yield and thus represents a key indicator for optimizing maize hybrids.Based on these findings,breeders should continue selecting hybrids under high-density and suboptimal conditions,focusing on optimizing population architecture and enhancing photosynthetic capacity while fine-tuning leaf nitrogen status to develop high-yielding,density-tolerant hybrids capable of sustaining long-term increases in maize grain yield. 展开更多
关键词 maize hybrids planting density photosynthetic characteristics photosynthetic use efficiency grain yield
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Data-driven simulation of storm-enhanced density and tongue of ionization during the May 10–11,2024,superstorm
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作者 XiangYu Niu Jing Liu +4 位作者 JiaoJiao Zhang HaoNan Wu JianJun Liu YaQi Jin ShuHan Li 《Earth and Planetary Physics》 2026年第2期302-314,共13页
Storm-enhanced density(SED)and the tongue of ionization(TOI)are key ionospheric storm-time structures whose rapid evolution and fine-scale variability remain challenging to capture with conventional empirical high-lat... Storm-enhanced density(SED)and the tongue of ionization(TOI)are key ionospheric storm-time structures whose rapid evolution and fine-scale variability remain challenging to capture with conventional empirical high-latitude drivers.In this study,we examine the May 10–11,2024,superstorm using the Thermosphere–Ionosphere–Electrodynamics General Circulation Model(TIEGCM)with observation-constrained high-latitude forcing.Auroral precipitation parameters(energy flux and mean energy)are assimilated from a Defense Meteorological Satellite Program(DMSP)Special Sensor Ultraviolet Spectrographic Imager(SSUSI)using a multi-resolution Gaussian process(Lattice Kriging)approach,whereas high-latitude convection potentials are derived by assimilating Super Dual Auroral Radar Network(SuperDARN)observations with the Thomas and Shepherd(2018)model(TS18).For comparison,an additional simulation is performed using empirical models for both convection and auroral forcing.The results show that during the main phase of the May 10 storm,the data-driven simulation provides a more realistic depiction of the SED source region than does the empirical model run by capturing its rapid intensification more clearly and reproducing its spatial location and structural features with higher fidelity.These improvements lead to a more accurate representation of its poleward extension into the polar cap that develops into the TOI.Above the ionospheric F2 peak over the SED source region,SuperDARN-constrained potentials generate stronger and more localized E×B drifts that dominate plasma uplift and drive its transport into the polar cap,although neutral winds and downward ambipolar diffusion partially offset these effects.Below the F2 peak,neutral winds and photochemical processes play a major role in shaping the spatial extent and intensity of the SED and TOI.These results highlight the role of observation-constrained high-latitude drivers in representing ionosphere–thermosphere responses during extreme storms and suggest their relevance for improving physical interpretation and model performance. 展开更多
关键词 data-driven simulation storm-enhanced density tongue of ionization continuity term analysis
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Monotonic triaxial testing and hypoplastic modelling of calcareous sand:A focus on particle breakage and initial relative density
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作者 Jiarui Chen Yaolan Tang +4 位作者 Shun Wang Chunshun Zhang Wei Wei Jie Dong Congying Li 《Journal of Rock Mechanics and Geotechnical Engineering》 2026年第2期1504-1525,共22页
The stress-strain behavior of calcareous sand is significantly influencedby particle breakage(B)and initial relative density(Dri),but few constitutive models consider their combined effects.To bridge this gap,we condu... The stress-strain behavior of calcareous sand is significantly influencedby particle breakage(B)and initial relative density(Dri),but few constitutive models consider their combined effects.To bridge this gap,we conducted a series of triaxial tests on calcareous sand with varying Dri and stress paths,examining particle breakage and critical state behavior.Key findingsinclude:(1)At a constant stress ratio(η),B follows a hyperbolic relationship with mean effective stress(p'),and for a given p',B increases proportionally withη;(2)The critical state line(CSL)moves downward with increasing Dri,whereas the critical state friction angle(φcs)decreases with increasing B.Based on these findings,we propose a unifiedbreakage evolution model to quantify particle breakage in calcareous sand under various loading conditions.Integrating this model with the Normal Consolidation Line(NCL)and CSL equations,we successfully simulate the steepening of NCL and CSL slopes as B increases with the onset of particle breakage.Furthermore,we quantitatively evaluate the effect of B onφcs.Finally,within the framework of Critical State Soil Mechanics and Hypoplasticity theory,we develop a hypoplastic model incorporating B and Dri.The model is validated through strong agreement with experimental results across various initial relative densities,stress paths and drainage conditions. 展开更多
关键词 Calcareous sand Constitutive model HYPOPLASTICITY Particle breakage Initial relative density Triaxial test
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Cooperative d-electron density regulation on layered double hydroxides for boosting overall water/seawater splitting
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作者 Jianqing Zhou Runxin Duan +8 位作者 Jiayong Xiao Siyu Zhang Chuqiang Huang Yunlong Xie Lun Yang Yisi Liu Yue Du Luo Yu Ying Yu 《Journal of Energy Chemistry》 2026年第3期808-817,共10页
NiFe layered double hydroxide(NiFe LDH)has emerged as a promising catalyst for the oxygen evolution reaction(OER);however,its hydrogen evolution reaction(HER)activity remains suboptimal due to unfavorable electronic s... NiFe layered double hydroxide(NiFe LDH)has emerged as a promising catalyst for the oxygen evolution reaction(OER);however,its hydrogen evolution reaction(HER)activity remains suboptimal due to unfavorable electronic structures,particularly the d-electron density of metal sites,which impede water dissociation and lead to poor hydrogen adsorption/desorption capabilities.Herein,we introduce an efficient cooperative d-electron density regulation(CDDR)engineering to comprehensively optimize the delectron density of NiFe LDH by grafting MoO_(x) -modified NiFe LDH nanosheets onto porous nickel particles(PNPs).The PNPs facilitate d-electron density modulation along the edges of the nanosheets,while the MoO_(x) species enable d-electron density modulation across the plane of the nanosheets,thus cooperatively constructing enriched d-electron density in NiFe LDH.Theoretical studies validate the CDDR process and reveal that the enriched d-electron density accelerates water dissociation and optimizes the hydrogen adsorption behavior of NiFe LDH.As a result,the engineered catalyst exhibits significantly improved HER activity,achieving an ultra-low overpotential of 38 mV at 10 mA cm^(-2)in 1 M KOH.Additionally,the CDDR-optimized catalyst also exhibits good OER performance,demonstrating excellent bifunctional performance for overall water splitting in both alkaline freshwater and seawater electrolytes.This work presents a novel CDDR strategy for engineering NiFe LDH into efficient HER catalysts without compromising its OER activity,potentially paving the way for the development of active and robust electrocatalysts for sustainable energy applications. 展开更多
关键词 Bifunctional catalysts Overall water splitting d-Electron density Cooperative regulation Layered double hydroxides
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Global thermospheric density response to the May 2024 extreme storm:TianMu-1 constellation observations
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作者 JiangZhao Ai XianGuo Zhang +8 位作者 YongPing Li YueQiang Sun WenLu Bai XiaoYu Guo JiaoJiao Zhang XiaoLiang Zheng Jia Li YuJie Wang XinChun Tang 《Earth and Planetary Physics》 2026年第1期105-116,共12页
In this study,we analyze the impact of the May 2024 geomagnetic storm on the thermospheric mass density by using TianMu-1 constellation satellite(TM02,TM06,TM07,TM11,TM15)observations.These observations reveal intense... In this study,we analyze the impact of the May 2024 geomagnetic storm on the thermospheric mass density by using TianMu-1 constellation satellite(TM02,TM06,TM07,TM11,TM15)observations.These observations reveal intense large-scale traveling atmospheric disturbances(TADs)originating at high latitudes and propagating equatorward.Observations by TM02 captured the evolution of a TAD structure:An initial amplitude of~3.89×10^(-12)kg/m^(3)at hundred-kilometer scale subsequently intensified to 4.78×10^(-12)kg/m^(3),with the spatial extent expanding to the thousand-kilometer level.Significant hemispheric asymmetry was observed:the absolute density was higher predominantly in the northern hemisphere(TM02,TM06,TM07,TM11),whereas the difference in the relative density consistently showed greater enhancements in the southern hemisphere across all satellites,with the maximum north-south density differences exceeding 195%-640%above 60°latitude.In conjunction with SuperDARN(Super Dual Auroral Radar Network)observations,this striking hemispheric asymmetry can likely be attributed to disparities in plasma convection patterns between the two hemispheres.Furthermore,density perturbation characteristics exhibited strong local time(LT)dependence:Near noon(~10.7 LT,TM02 descending),the northern hemisphere onset preceded the southern onset.Conversely,near dusk(~17.6 LT,TM15 descending),the southern onset led the northern onset by approximately 3 hours.Ascending orbits(TM02,TM06,TM07,TM15)typically yielded larger global density enhancements compared with smaller southern-confined enhancements during descending orbits.Satellite TM11 showed comparable perturbations in both ascending and descending orbits.By leveraging its unique orbital architecture,the TianMu-1 constellation enables global near-simultaneous multi-LT sampling,providing a robust data foundation for both scientific research and engineering applications. 展开更多
关键词 TianMu-1 constellation thermosphere density magnetic storm hemispheric asymmetry traveling atmospheric disturbances
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Critical role of outside xylem hydraulic conductance in regulating stomatal conductance and water use efficiency in cotton across different planting densities
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作者 Yunrui Chen Dayong Fan +5 位作者 Ziliang Li Yujie Zhang Yang He Minzhi Chen Wangfeng Zhang Yali Zhang 《Journal of Integrative Agriculture》 2026年第3期965-976,共12页
Hydraulic theory predicts a positive coupling between leaf hydraulic conductance(K_(leaf))and stomatal conductance(g_(s));however,this theory has not been fully supported by observations,and underlying mechanisms are ... Hydraulic theory predicts a positive coupling between leaf hydraulic conductance(K_(leaf))and stomatal conductance(g_(s));however,this theory has not been fully supported by observations,and underlying mechanisms are poorly understood.Partitioning K_(leaf)into inside-xylem(K_(x))and outside-xylem(K_(ox))components offers a refined framework for elucidating the regulation of g_(s) by leaf hydraulics.While optimal planting density may enhance water use efficiency(WUE)through modulation of g_(s),corresponding changes in leaf hydraulic properties and their influence on gas exchange remain unclear.We examined relationships among K_(x),K_(ox),g_(s),leaf photosynthetic rate(A_(N)),and WUE,and analyzed the structural determinants of K_(ox)in cotton grown under eight planting densities:12,18,24,36,48,60,72,and 84 plants m^(–2).Results showed that as planting density increased,K_(leaf)and A_(N) remained stable,whereas K_(ox)and g_(s) declined significantly.Leaf thickness and the volume fraction of inter-cellular air space were key structural factors influencing K_(ox).Neither K_(leaf)nor K_(x)correlated with A_(N) or g_(s);however,K_(ox)exhibited a significant positive correlation with g_(s).Furthermore,K_(ox)was negatively correlated with WUE.These findings indicate that K_(ox)modulates g_(s) to minimize water loss without compromising A_(N),thereby enhancing WUE in cotton across varying planting densities. 展开更多
关键词 COTTON leaf hydraulic conductance water use efficiency planting density mesophyll structure stomatal conductance
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Developments in the applications of density functional theory to fractional quantum Hall systems
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作者 Yi Yang Yayun Hu Zi-Xiang Hu 《Communications in Theoretical Physics》 2026年第2期220-230,共11页
The fractional quantum Hall effect remains a captivating area in condensed matter physics,characterized by strongly correlated topological order,which manifests as fractionalized excitations and anyonic statistics.Num... The fractional quantum Hall effect remains a captivating area in condensed matter physics,characterized by strongly correlated topological order,which manifests as fractionalized excitations and anyonic statistics.Numerical simulations,such as exact diagonalization,density matrix renormalization groups,matrix product states,and Monte Carlo methods are essential for examining the properties of strongly correlated systems.Recently,density functional theory has been employed in this field within the framework of composite fermion theory.This paper systematically evaluates how density functional theory approaches have addressed fundamental challenges in fractional quantum Hall systems,including ground state and low-energy excitations.Special attention is given to the insights provided by density functional theory regarding composite fermion behavior,edge effects,and the nature of fractional charge and magnetoroton excitations.The discussion critically examines both the advantages and limitations of these approaches,while highlighting the productive interplay between numerical simulations and theoretical models.Future directions are explored,particularly the promising potential of time-dependent density functional theory for modeling non-equilibrium dynamics in quantum Hall systems. 展开更多
关键词 composite fermions fractional quantum Hall effect density functional theory low-lying excitations topological physics
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Effects of stand density regulation on soil carbon pools in different-aged Larix principis-rupprechtii plantations and soil respiration model enhancement
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作者 Tairui Liu Daoli Peng +4 位作者 Shaoming Ye Meng Yang Zhijie Tan Yunxiang Zhang Jinping Guo 《Journal of Forestry Research》 2026年第2期185-200,共16页
Soil respiration is the key process driving CO_(2) exchange between forest soils and the atmosphere and regulated by soil organic carbon(SOC)characteristics and extracellular enzyme activities.However,the direction an... Soil respiration is the key process driving CO_(2) exchange between forest soils and the atmosphere and regulated by soil organic carbon(SOC)characteristics and extracellular enzyme activities.However,the direction and magnitude of the effects of stand density on labile SOC fractions,extracellular enzymes,and soil respiration across plantation ages remain unclear.We constructed enhanced soil respiration models using heterogeneous soil data under density regulation to better characterize soil processes.Study plots encompassing stand-density gradients were implemented in Larix principis-rupprechtii plantations spanning three age-class strata.During the growing season,systematic measurements were conducted on soil respiration rates,labile organic carbon fractions,and extracellular enzyme activities.A process-driven soil respiration model was developed by integrating nonlinear mixed-effects modeling frameworks with measured data.The moderate density stands showed increases in soil respiration(Rs),microbial biomass carbon(MBC),light fraction organic carbon(LFOC),β-1,4-glucosidase(BGC),andβ-N-acetyl glycosaminidase+leucine aminopeptidase(NAG+LAP).In 36a and 48a stands,the moderate-density stands NAG+LAP had a~35%increase compared to other density levels,while readily oxidized carbon(ROC)concentrations showed a significant~30%-50%reduction.All labile organic carbon components were stable with age,so that soil microorganisms were promoted to acquire C,N,and P.Temperature,moisture,MBC,BGC,and NAG+LAP were essential factors that affected soil respiration.Stand density has important impacts on soil respiration as it regulates the soil organic carbon and activities of extracellular enzymes.The roles of temperature,microbial biomass carbon,soil organic carbon and dissolved organic carbon are complex and directly affect autotrophic and heterotrophic respiration and regulate soil respiration by influencing microbial C and N acquisition.A mixed-effects model with nested stand density and age mathematically optimized the soil respiration model,enabling enhanced characterization of covariation patterns of soil respiration with related soil carbon pool variables. 展开更多
关键词 Stand density Soil organic carbon Soil enzyme activities Soil respiration Soil respiration model
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Predictions of charge density distributions for nuclei with Z≥8
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作者 Yun-Dong Wang Tian-Shuai Shang +3 位作者 Hui-Hui Xie Peng-Xiang Du Jian Li Hao-Zhao Liang 《Nuclear Science and Techniques》 2026年第5期5-181,共177页
A deep neural network(DNN)was developed to accurately predict the nuclear charge density distributions for nuclei with proton numbers Z≥8.By incorporating essential nuclear structure features,the model achieved a sig... A deep neural network(DNN)was developed to accurately predict the nuclear charge density distributions for nuclei with proton numbers Z≥8.By incorporating essential nuclear structure features,the model achieved a significant improvement in predictive accuracy over conventional methods.The charge density distributions were analyzed using a Fourier-Bessel(FB)series expansion,and the DNN was trained on a comprehensive dataset derived from relativistic continuum Hartree-Bogoliubov(RCHB)theory calculations.The model demonstrated exceptional performance,with root-mean-square deviations of 0.0123fm and 0.0198 fm for the charge radii on the training and validation sets,respectively,which remarkably surpassed the precision of the original RCHB calculations.In addition to advancing nuclear physics research,this high-precision model provides critical data for applications in atomic physics,nuclear astrophysics,and related fields. 展开更多
关键词 Nuclear charge density distribution Nuclear charge radii Nuclear charge high-order moment Deep neural network
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Suppressive effect of Armoracia rusticana and three main glucosinolates on heterocyclic amine generation in roasted fish patties and their potential mechanism analyzed by density functional theory
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作者 Zhuoming Huang Tiantian Huang +5 位作者 Hang Su Zihao Yang Jie Luo Qingwu Shen Chaoyi Xue Wei Quan 《Food Science and Human Wellness》 2026年第1期154-163,共10页
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
关键词 Heterocyclic amines Armoracia rusticana GLUCOSINOLATE Electron paramagnetic resonance Frontier molecular orbital theory Conceptual density functional theory
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