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Endogenic Au-Ag polymetallic ore deposits and ore-bearing potentiality of strata 被引量:1
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作者 WANG Baode NIU Shuyin +4 位作者 SUN Aiqun XIE Yan LUO Yi LIU Hailong WANG Yanhua 《Chinese Journal Of Geochemistry》 EI CAS 2010年第4期407-415,共9页
The problem of ore-bearing potentiality of the strata involves metallogenic theory and ore-search orientation.Studies of the spatial distribution of endogenic Au-Ag polymetallic ore deposits in North Hebei indicated t... The problem of ore-bearing potentiality of the strata involves metallogenic theory and ore-search orientation.Studies of the spatial distribution of endogenic Au-Ag polymetallic ore deposits in North Hebei indicated that the strata in which ore deposits occurred range in age from Paleozoic,Proterozoic to Mesozoic.In addition the ore deposits are characterized as being strata-bound in nature.The arise and establishment of "extracting" viewpoint may be attributed to the following three reasons:1) influence by the idea of "ore-source bed";2) limitation of analytical techniques in the 1980s'(especially gold element);and 3) a small number of samples(sampling locations were mostly disturbed by mineralization).Studies have shown that ore-forming materials would most probably come from the deep interior of the Earth.Deep-seated ore-bearing materials including Au-Ag polymetals were brought to the shallow levels by way of mantle plume-mantle sub-plume-mantle branch structure multi-stage evolution,finally leading to the formation of ore deposits. 展开更多
关键词 银多金属矿床 含矿地层 地幔亚热柱 找矿方向 成矿理论 空间分布 地层性质 地球深部
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Mitochondria–cGAS–STING axis is a potential therapeutic target for senescence-dependent inflammaging-associated neurodegeneration
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作者 JoséM.Izquierdo 《Neural Regeneration Research》 SCIE CAS 2025年第3期805-807,共3页
The word “senescence” comes from the Latin senescens, meaning “to begin to age”, and is characterized by a long-lasting but reversible block in proliferation, resulting from stress-induced cell cycle arrest of pre... The word “senescence” comes from the Latin senescens, meaning “to begin to age”, and is characterized by a long-lasting but reversible block in proliferation, resulting from stress-induced cell cycle arrest of previously replication-competent cells. 展开更多
关键词 LATIN potentiAL lasting
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Normalized Solutions of Nonlinear Choquard Equations with Nonconstant Potential
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作者 LI Nan XU Liping 《应用数学》 北大核心 2025年第1期14-29,共16页
In this paper,we mainly focus on a type of nonlinear Choquard equations with nonconstant potential.Under appropriate hypotheses on potential function and nonlinear terms,we prove that the above Choquard equation with ... In this paper,we mainly focus on a type of nonlinear Choquard equations with nonconstant potential.Under appropriate hypotheses on potential function and nonlinear terms,we prove that the above Choquard equation with prescribed 2-norm has some normalized solutions by introducing variational methods. 展开更多
关键词 Nonlinear Choquard equation potential function Variational method Normalized solution
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Understanding the local structure and thermophysical behavior of Mg-La liquid alloys via machine learning potential
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作者 Jia Zhao Taixi Feng Guimin Lu 《International Journal of Minerals,Metallurgy and Materials》 SCIE EI CAS 2025年第2期439-449,共11页
The local structure and thermophysical behavior of Mg-La liquid alloys were in-depth understood using deep potential molecular dynamic(DPMD) simulation driven via machine learning to promote the development of Mg-La a... The local structure and thermophysical behavior of Mg-La liquid alloys were in-depth understood using deep potential molecular dynamic(DPMD) simulation driven via machine learning to promote the development of Mg-La alloys. The robustness of the trained deep potential(DP) model was thoroughly evaluated through several aspects, including root-mean-square errors(RMSEs), energy and force data, and structural information comparison results;the results indicate the carefully trained DP model is reliable. The component and temperature dependence of the local structure in the Mg-La liquid alloy was analyzed. The effect of Mg content in the system on the first coordination shell of the atomic pairs is the same as that of temperature. The pre-peak demonstrated in the structure factor indicates the presence of a medium-range ordered structure in the Mg-La liquid alloy, which is particularly pronounced in the 80at% Mg system and disappears at elevated temperatures. The density, self-diffusion coefficient, and shear viscosity for the Mg-La liquid alloy were predicted via DPMD simulation, the evolution patterns with Mg content and temperature were subsequently discussed, and a database was established accordingly. Finally, the mixing enthalpy and elemental activity of the Mg-La liquid alloy at 1200 K were reliably evaluated,which provides new guidance for related studies. 展开更多
关键词 magnesium-lanthanum liquid alloys local structure macroscopic properties thermodynamic behavior deep potential mo-lecular dynamic simulation
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Prediction of Wind Potential by Mathematical Methods: Application to the City of Mongo in CHAD
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作者 Ali Ramadan Ali Moussa Ali Abdoulaye +1 位作者 Ahmat Idriss Hassan Gogo Abakar Mahamat Tahir 《Open Journal of Applied Sciences》 2025年第2期389-399,共11页
Understanding the wind power potential of a site is essential for designing an optimal wind power conditioning system. The Weibull distribution and wind speed extrapolation methods are powerful mathematical tools for ... Understanding the wind power potential of a site is essential for designing an optimal wind power conditioning system. The Weibull distribution and wind speed extrapolation methods are powerful mathematical tools for efficiently predicting the frequency distribution of wind speeds at a site. Hourly wind speed and direction data were collected from the National Aeronautics and Space Administration (NASA) website for the period 2013 to 2023. MATLAB software was used to calculate the distribution parameters using the graphical method and to plot the corresponding curves, while WRPLOTView software was used to construct the wind rose. The average wind speed obtained is 3.33 m/s and can reach up to 5.71 m/s at a height of 100 meters. The wind energy is estimated to be 1315.30 kWh/m2 at a height of 100 meters. The wind rose indicates the prevailing winds (ranging from 3.60 m/s to 5.70 m/s) in the northeast-east direction. 展开更多
关键词 Wind potential Weibull Distribution Extrapolation Method Power Conditioning
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Theropods, Ornithischians and Pterosaurs from South Asia-Review with New Taxa: A Look at Paleontology, Stratigraphy and Mineral Potential of Pakistan
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作者 Muhammad Sadiq Malkani 《Open Journal of Geology》 2025年第1期22-68,共47页
Dinosaur discoveries from India have been known since 1844, while dinosaur discoveries from Pakistan have appeared recently since 2000. 3 large and 2 small theropod dinosaurs are known from Pakistan, while 11 large an... Dinosaur discoveries from India have been known since 1844, while dinosaur discoveries from Pakistan have appeared recently since 2000. 3 large and 2 small theropod dinosaurs are known from Pakistan, while 11 large and 4 small theropods are known from India. Pakistani land uncovered many footprints and trackways of Jurassic small and large theropods, Jurassic ankylosaur and Cretaceous hadrosaur ornithischian dinosaurs, while Indian land uncovered a footprint of small and a footprint of large theropod and 1 footprint of stegosaur. Pakistan uncovered a Jurassic bone taxon of ankylosaur ornithischian based on heavily armored synapomorphies. Recently, Pakistan yielded 1 bone taxon and 1 ichno taxon of pterosaurs, while Indian land yielded 1 bone taxon of pterosaur. Pakistani land uncovered 14 bone taxa (and 2 ichno taxa) of herbivorous sauropod dinosaurs, 5 bone taxa (and 2 ichnotaxa) of carnivorous theropod dinosaurs, 1 bone taxon of ankylosaur and 2 (ichnotaxa) of ornithischian (ankylosaur and hadrosaurs) dinosaurs, 1 bone taxon (and 1 ichno taxon) of pterosaurs, 1 plesiosaur, 7 crocodiles, 1 snake, 1 bird, 11 mammals, 3 fishes, 7 invertebrates and 1 plant. This study fills a significant gap in the literature by bringing together paleontological records from an understudied geographical location, enhancing the global understanding of dinosaur paleobiogeography. Pakistan hosts Precambrian to recent sediments igneous and metamorphic rocks. Pakistan is rich in mineral resources/rocks, but it needs more attention for its development to fulfill local requirements and earn foreign exchange. 展开更多
关键词 Theropods Ankylosaurs Hadrosaurs Stegosaurs ORNITHISCHIA PTEROSAURS Indo-Pakistan Subcontinent PALEONTOLOGY STRATIGRAPHY Mineral potential Pakistan
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Relationship between Cortical Auditory Evoked Potential (CAEP) Responses and Behavioral Thresholds in Children with Sensorineural Hearing Loss
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作者 Hee Yen Tan Wendi Shi Yonghua Wang 《Journal of Biosciences and Medicines》 2025年第2期480-490,共11页
Objective: To study the relationship between cortical auditory evoked potential (CAEP) thresholds and behavioral thresholds in pediatric populations with sensorineural hearing loss (SNHL). Methods: Fifteen children (m... Objective: To study the relationship between cortical auditory evoked potential (CAEP) thresholds and behavioral thresholds in pediatric populations with sensorineural hearing loss (SNHL). Methods: Fifteen children (mean age 6.8 years) with bilateral SNHL underwent behavioral pure-tone audiometry and CAEP testing at 0.5, 1, 2, and 4 kHz. CAEP thresholds were determined using tone bursts, and correlations between CAEP and pure-tone thresholds were analyzed using Pearson correlation and t-tests. Results: A strong positive correlation was observed between P1 thresholds and behavioral thresholds across all test frequencies: 0.5 kHz (r = 0.765, p Conclusion: The strong correlation between P1 and behavioral thresholds demonstrates the reliability of CAEP testing for estimating auditory thresholds in children. These findings support the use of CAEP testing as a reliable objective tool for threshold estimation, particularly in cases where behavioral responses cannot be reliably obtained. When adjusted with frequency-specific correction values, CAEP testing provides a reliable method for assessing hearing thresholds in pediatric populations. 展开更多
关键词 Cortical Auditory Evoked potentials Behavioral Thresholds Sensorineural Hearing Loss Hearing Threshold Estimation
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Economic Potential and Value Chain of Wild Edible Mushrooms and Cultivated Mushrooms from the Virunga National Park and Surrounding Area in the Democratic Republic of Congo
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作者 Jean Pierre Habineza Mpunga Edson Niyonsaba Sebigunda +6 位作者 Chantal Shalukoma Philippe Lebailly Fabio Berti Constantin Dushimimana François Muhashy Habiyaremye Philippe Burny Baudouin Michel 《Agricultural Sciences》 2025年第1期48-67,共20页
A substantial body of research has been conducted with the objective of enhancing the understanding of Non-Timber Forest Products (NTFP) in Central Africa. A significant proportion of the studies focus on medicinal pl... A substantial body of research has been conducted with the objective of enhancing the understanding of Non-Timber Forest Products (NTFP) in Central Africa. A significant proportion of the studies focus on medicinal plants, in contrast to those that examine food products. Nevertheless, studies on edible wild mushrooms as NTFPs and cultivated mushrooms, on their economic potential and value chains in the Great Lakes Region, remain scarce and largely absent for some NTFPs. In light of the aforementioned considerations, the present study aims to examine the economic potential and value chain of the production sector of wild edible mushrooms (WEM) and cultivated mushrooms (CM) within the Virunga National Park (PNVi) and its surrounding areas in North Kivu, Democratic Republic of the Congo (DRC). To this end, a sample of 432 respondents was selected, distributed equitably among the actors of the Goma-Kitshanga-Mweso value chain, the Goma-Rutshuru chain, the Beni-Mutwanga chain, and the Beni-Mangina chain. A digital questionnaire consisting of open and closed questions was administered, and observations were carried out concurrently. The quantities of mushrooms sold were weighed and photographed. The results demonstrated that, when the eight-month fruiting period of wild and cultivated mushrooms was considered as a single year for all actors within the value chain, a picker could sell 6.1 kg at $2 and earn $12. A seller could sell 16 kg at $4 and earn $64, while a grower could sell 502 kg at $3 and earn $1506. Consequently, the CM grower generates a significantly higher profit than other participants in the value chain, despite the expenses he incurs. Ultimately, the domestication of WEM, highly prized by the local population of the Virunga National Park, has the potential to enhance their household incomes, as evidenced by the findings of this study. 展开更多
关键词 Economic potential Cultivated Mushrooms Value Chain Wild Edible Mushrooms Virunga National Park North Kivu
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Spherical quantum dot described by a scalar exponential potential under the influence of a linear electric field
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作者 K Bakke 《Communications in Theoretical Physics》 2025年第2期170-173,共4页
We study the confinement of a spinless charged particle to a spherical quantum dot under the influence of a linear electric field.The spherical quantum dot is described by a short-range potential given by the power-ex... We study the confinement of a spinless charged particle to a spherical quantum dot under the influence of a linear electric field.The spherical quantum dot is described by a short-range potential given by the power-exponential potential.Then,by analysing the region near the spherical quantum dot centre,we discuss two cases where the energy levels can be obtained for s-waves and how the linear electric field modifies the spectrum of energy of the spherical quantum dot. 展开更多
关键词 spherical quantum dot power-exponential potential short-range potential linear electric field
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The Gravitational Potential and the Gravitational Force According to the Correct Reissner-Nordstrøm, Kerr and Kerr-Newman Metrics
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作者 Carlo Maria Pace 《Journal of Modern Physics》 2025年第1期52-92,共41页
In a recent article, we have corrected the traditional derivation of the Schwarzschild metric, thus obtaining the formulation of the correct Schwarzschild metric, which is different from the traditional Schwarzschild ... In a recent article, we have corrected the traditional derivation of the Schwarzschild metric, thus obtaining the formulation of the correct Schwarzschild metric, which is different from the traditional Schwarzschild metric. Then, in another article by starting from this correct Schwarzschild metric, we have corrected also the Reissner-Nordstrøm, Kerr and Kerr-Newman metrics. On the other hand, in a third article, always by starting from this correct Schwarzschild metric, we have obtained the formulas of the correct gravitational potential and of the correct gravitational force in the case described by this metric. Now, in this article, by starting from these correct Reissner-Nordstrøm, Kerr and Kerr-Newman metrics and proceeding in a manner analogous to this third article, we obtain the formulas of the correct gravitational potential and of the correct gravitational force in the cases described by these metrics. Moreover, we analyze these correct results and their consequences. Finally, we propose some possible crucial experiments between the commonly accepted theory and the same theory corrected according to this article. 展开更多
关键词 General Theory of Relativity SCHWARZSCHILD Reissner-Nordstrøm KERR Kerr-Newman Metric Gravitational potential Gravitational Force Orbital Motion
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Membrane-targeted push-pull azobenzenes for the optical modulation of membrane potential
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作者 Valentina Sesti Arianna Magni +17 位作者 Matteo Moschetta Chiara Florindi Marlene E.Pfeffer Mattia Lorenzo DiFrancesco Michele Guizzardi Giulia Folpini Luca Sala Alessandra Gilda Ritacca Beatrice Campanelli Paola Moretti Giuseppe Maria Paternò Luca Maragliano Matteo Tommasini Francesco Lodola Elisabetta Colombo Fabio Benfenati Chiara Bertarelli Guglielmo Lanzani 《Light(Science & Applications)》 2025年第1期93-109,共17页
We introduce a family of membrane-targeted azobenzenes(MTs)with a push-pull character as a new tool for cell stimulation.These molecules are water soluble and spontaneously partition in the cell membrane.Upon light ir... We introduce a family of membrane-targeted azobenzenes(MTs)with a push-pull character as a new tool for cell stimulation.These molecules are water soluble and spontaneously partition in the cell membrane.Upon light irradiation,they isomerize from trans to cis,changing the local charge distribution and thus stimulating the cell response.Specifically,MTs photoisomerization induces clear and reproducible depolarization.The most promising species,MTP2,was extensively studied.Time-resolved spectroscopy techniques provide insights into the excited state evolution and a complete understanding of its isomerization reaction.Molecular Dynamics simulations reveal the spontaneous and stable partitioning of the compound into the cellular membrane,without significant alterations to the bilayer thickness.MTP2 was tested in different cell types,including HEK293T cells,primary neurons,and cardiomyocytes,and a steady depolarization is always recorded.The observed membrane potential modulation in in-vitro models is attributed to the variation in membrane surface charge,resulting from the light-driven modulation of the MT dipole moment within the cell membrane.Additionally,a developed mathematical model successfully captures the temporal evolution of the membrane potential upon photostimulation.Despite being insufficient for triggering action potentials,the rapid light-induced depolarization holds potential applications,particularly in cardiac electrophysiology.Low-intensity optical stimulation with these modulators could influence cardiac electrical activity,demonstrating potential efficacy in destabilizing and terminating cardiac arrhythmias.We anticipate the MTs approach to find applications in neuroscience,biomedicine,and biophotonics,providing a tool for modulating cell physiology without genetic interventions. 展开更多
关键词 REACTION potentiAL holds
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Direct and Inverse Problems for a Third-order Differential Operator with Anti-periodic Boundary Conditions and a Non-local Potential
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作者 ZHANG Mingming LIU Yixuan 《数学理论与应用》 2025年第1期62-80,共19页
This paper focuses on the direct and inverse problems for a third-order self-adjoint differential operator with non-local potential and anti-periodic boundary conditions.Firstly,we obtain the expressions for the chara... This paper focuses on the direct and inverse problems for a third-order self-adjoint differential operator with non-local potential and anti-periodic boundary conditions.Firstly,we obtain the expressions for the characteristic function and resolvent of this third-order differential operator.Secondly,by using the expression for the resolvent of the operator,we prove that the spectrum for this operator consists of simple eigenvalues and a finite number of eigenvalues with multiplicity 2.Finally,we solve the inverse problem for this operator,which states that the non-local potential function can be reconstructed from four spectra.Specially,we prove the Ambarzumyan theorem and indicate that odd or even potential functions can be reconstructed by three spectra. 展开更多
关键词 Direct problem Inverse problem Non-local potential Anti-periodic boundary condition
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Kármán vortex street in Bose-Einstein condensate with PT symmetric potential
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作者 Kaihua Shao Baolong Xi +5 位作者 Zhonghong Xi Pu Tu Jinping Ma Xi Zhao Hongjuan Meng Yuren Shi 《Communications in Theoretical Physics》 2025年第3期165-173,共9页
Kármán vortex street not only exists in nature,but also widely appears in engineering practice,which is of great significance for understanding superfluid.Parity-time(PT)symmetric potential provides a good p... Kármán vortex street not only exists in nature,but also widely appears in engineering practice,which is of great significance for understanding superfluid.Parity-time(PT)symmetric potential provides a good platform for the study of Kármán vortex streets.In this paper,different patterns of vortex shedding formed behind PT symmetric potential in Bose-Einstein condensate(BEC)are simulated numerically.Kármán vortex streets and others are discovered to emerge in the wake of a moving obstacle with appropriate parameters.Compared with BEC without PT symmetric potential,the frequency and amplitude of the drag force are more complex.The parametric regions of the combined modes are scattered around the Kármán vortex street.Numerical simulations indicate that the imaginary part of the PT symmetric potential affects the vortex structure patterns.Finally,we proposed an experimental protocol that may observe a Kármán vortex street. 展开更多
关键词 Karman vortex street Bose-Einstein condensate PT symmetric potential
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Modeling the potential distribution of Argentine shortfin squid in the southwest Atlantic Ocean
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作者 Hewei LIU Wei YU 《Journal of Oceanology and Limnology》 2025年第1期326-340,共15页
The Argentine shortfin squid Illex argentinus is an economically important short-lived species widely distributed in the southwest Atlantic Ocean.The abundance and distribution of I.argentinus are associated with clim... The Argentine shortfin squid Illex argentinus is an economically important short-lived species widely distributed in the southwest Atlantic Ocean.The abundance and distribution of I.argentinus are associated with climate change and environmental fluctuations.The potential distribution of I.argentinus was modeled with various environmental variables including sea surface temperature(SST),sea surface height(SSH),chlorophyll a,sea surface salinity(SSS),net primary productivity(NPP),mixed layer depth(MLD),eddy kinetic energy(EKE),and photosynthetically active radiation(PAR)using the maximum entropy(MaxEnt)approach during the peak fishing seasons(January–April).The habitat suitability index(HSI)was defined as the probability of species emergence from the MaxEnt model and the area of HSI≥0.6 was regarded as suitable.Results indicate that the predicted habitat correlated with the actual fishing position,with similar trends in the percentages of suitable habitats and catch per unit effort(CPUE)of I.argentinus from January to April.Moreover,SST,SSH,PAR,and MLD were identified critical environmental variables for the distribution of I.argentinus.In addition,the median of preferred ranges of the critical environmental variables were concentrated within the suitable habitats of I.argentinus.The Area under the Receiver Operating Characteristic Curve(AUC)was greater than 0.96 for all four months.Variations in latitudinal and longitudinal gravity centers(LATG and LONG)of fishing effort were consistent with latitudinal and longitudinal gravity centers(LATG_H and LONG_H)of the HSI.Our findings suggest that the MaxEnt model is an effective tool to predict the potential distribution of I.argentinus.Meanwhile,SST,SSH,PAR,and MLD should be given with more extensive attention in predicting the potential distribution of I.argentinus,as they are important environmental indicators that can help decision-makers search for the fishing ground of I.argentinus in the Southwest Atlantic. 展开更多
关键词 Illex argentinus maximum entropy model potential distribution oceanographic environmental condition
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Sign-changing Solutions for a Fractional Schrödinger-Poisson System with Concave-convex Nonlinearities and a Steep Potential Well
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作者 FU Jiao LI Hongying LIAO Jiafeng 《数学理论与应用》 2025年第1期25-44,共20页
In this paper,we investigate the following fractional Schrödinger-Poisson system with concave-convex nonlinearities and a steep potential well{(-Δ)^(s)u+V_(λ)(x)u+ϕu=f(x)|u|^(q-2)u+|u|^(p-2)u,in R^(3),(-Δ)^(t)... In this paper,we investigate the following fractional Schrödinger-Poisson system with concave-convex nonlinearities and a steep potential well{(-Δ)^(s)u+V_(λ)(x)u+ϕu=f(x)|u|^(q-2)u+|u|^(p-2)u,in R^(3),(-Δ)^(t)ϕ=u^(2),in R^(3),where s∈(3/4,1),t∈(0,1),q∈(1,2),p∈(4,2_(s)^(*)),2_(s)^(*):=6/3-2s is the fractional critical exponent in dimension 3,V_(λ)(x)=λV(x)+1 withλ>0.Under the case of steep potential well,we obtain the existence of the sign-changing solutions for the above system by using the constraint variational method and the quantitative deformation lemma.Furthermore,we prove that the energy of ground state sign-changing solution is strictly more than twice of the energy of the ground state solution.Our results improve the recent results in the literature. 展开更多
关键词 Fractional Schrödinger-Poisson system Concave-convex nonlinearity Sign-changing solution Steep potential well
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A low redox potential and long life organic anode material for sodium-ion batteries
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作者 Zhi Li Yang Wei +7 位作者 Kang Zhou Xin Huang Xing Zhou Jie Xu Taoyi Kong Junwei Lucas Bao Xiaoli Dong Yonggang Wang 《Journal of Energy Chemistry》 2025年第1期557-564,共8页
Sodium-ion batteries (SIBs) with organic electrodes are an emerging research direction due to the sustainability of organic materials based on elements like C,H,O,and sodium ions.Currently,organic electrode materials ... Sodium-ion batteries (SIBs) with organic electrodes are an emerging research direction due to the sustainability of organic materials based on elements like C,H,O,and sodium ions.Currently,organic electrode materials for SIBs are mainly used as cathodes because of their relatively high redox potentials(>1 V).Organic electrodes with low redox potential that can be used as anode are rare.Herein,a novel organic anode material (tetrasodium 1,4,5,8-naphthalenetetracarboxylate,Na_(4)TDC) has been developed with low redox potential (<0.7 V) and excellent cyclic stability.Its three-sodium storage mechanism was demonstrated with various in-situ/ex-situ spectroscopy and theoretical calculations,showing a high capacity of 208 mAh/g and an average decay rate of merely 0.022%per cycle.Moreover,the Na_(4)TDC-hard carbon composite can further acquire improved capacity and cycling stability for 1200 cycles even with a high mass loading of up to 20 mg cm^(-2).By pairing with a thick Na_(3)V_(2)(PO_(4))_(3)cathode (20.6 mg cm^(-2)),the as-fabricated full cell exhibited high operating voltage (2.8 V),excellent rate performance and cycling stability with a high capacity retention of 88.7% after 200 cycles,well highlighting the Na_(4)TDC anode material for SIBs. 展开更多
关键词 Organic anode material Low redox potential Composite anode Sodium-ion batteries
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Interaction of Magnesium Ion and Acetate Anion in Bulk Water:Toward High-Level Machine Learning Potential
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作者 Jiaying Gu Jin Xiao +6 位作者 Xingyu Wu Xi Zhu Huimin Chen John ZHZhang Tong Zhu Ya Gao Zhixiang Yin 《Chinese Journal of Chemical Physics》 2025年第1期95-101,I0056,共8页
Metal ions play crucial roles in various biologi-cal functions,in-cluding maintain-ing homeostasis,regulating mus-cle contraction,and facilitating enzyme catalysis.However,accurately simulating the interaction between... Metal ions play crucial roles in various biologi-cal functions,in-cluding maintain-ing homeostasis,regulating mus-cle contraction,and facilitating enzyme catalysis.However,accurately simulating the interaction between metal ions and amino acid side chain analogs using high-level wave function theories remains challenging due to the significant computational costs involved.In this study,deep potential molecular dynamics(DeePMD)simulation was employed to investigate the solvation structure of the Mg^(2+)-Ac^(−)ion pair in aqueous solution.To address the computational bottleneck associated with expensive quan-tum mechanics(QM)methods,the Deep Kohn-Sham(DeePKS)approach was utilized,which allows us to generate highly accurate self-consistent energy functionals while significantly re-ducing computational costs.The root mean square error and mean absolute error of energies and atomic forces indicate close agreement between DeePKS predictions and QM strongly constrained and appropriately normed(SCAN)calculations.Moreover,the neural network potential(NNP)generated using the SCAN-level dataset predicted by DeePKS exhibits high-er accuracy compared to previous work,which employed a moderate BLYP functional.The potential of mean force for the Mg^(2+)-Ac−system was further examined,revealing a prefer-ence for monodentate coordination of Mg^(2+)with a~5.8 kcal/mol energy barrier between bidentate and monodentate geometries.Overall,this work provides a comprehensive,precise,and reliable methodology for investigating metal ions’properties in aqueous solutions. 展开更多
关键词 Molecular dynamics simulation Umbrella sampling Neural network potential Machine learning
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Constant-potential simulation of electrocatalytic N_(2) reduction over atomic metal-N-graphene catalysts
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作者 Sanmei Wang Yong Zhou +3 位作者 Hengxin Fang Chunyang Nie Chang Q Sun Biao Wang 《Chinese Chemical Letters》 2025年第3期439-443,共5页
Charge-neutral method(CNM)is extensively used in investigating the performance of catalysts and the mechanism of N_(2)electrochemical reduction(NRR).However,disparities remain between the predicted potentials required... Charge-neutral method(CNM)is extensively used in investigating the performance of catalysts and the mechanism of N_(2)electrochemical reduction(NRR).However,disparities remain between the predicted potentials required for NRR by the CNM methods and those observed experimentally,as the CNM method neglects the charge effect from the electrode potential.To address this issue,we employed the constant electrode potential(CEP)method to screen atomic transition metal-N-graphene(M_(1)/N-graphene)as NRR electrocatalysts and systematically investigated the underlying catalytic mechanism.Among eight types of M_(1)/N-graphene(M_(1)=Mo,W,Fe,Re,Ni,Co,V,Cr),W_(1)/N-graphene emerges as the most promising NRR electrocatalyst with a limiting potential as low as−0.13 V.Additionally,the W_(1)/N-graphene system consistently maintains a positive charge during the reaction due to its Fermi level being higher than that of the electrode.These results better match with the actual circumstances compared to those calculated by conventional CNM method.Thus,our work not only develops a promising electrocatalyst for NRR but also deepens the understanding of the intrinsic electrocatalytic mechanism. 展开更多
关键词 N_(2) reduction Single-atom catalysts Constant potential GRAPHENE DFT
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Identifying Three Shapes of Potential Vorticity Streamers Using Mask R-CNN
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作者 Luqiang HAO Zuowei XIE +1 位作者 Yuanfa GONG Jinfang YIN 《Advances in Atmospheric Sciences》 2025年第1期190-203,共14页
Potential vorticity(PV)streamers are elongated filaments of high PV intrusions that generally exhibit three distinct shapes:ordinarily southwestward,hook,and treble-clef,each with significant influences on weather.The... Potential vorticity(PV)streamers are elongated filaments of high PV intrusions that generally exhibit three distinct shapes:ordinarily southwestward,hook,and treble-clef,each with significant influences on weather.These PV streamers are most frequent over arid and semi-arid Central Asia in the mid–high latitudes.This study applied the Mask Region-based Convolutional Neural Network algorithm(Mask R-CNN)to PV streamers on the dynamical tropopause during the warm season(May to September)over the years 2000–04 to train a weighted variational model capable of identifying these different shapes.The trained model demonstrated a strong ability to distinguish between the three shapes.A climatological analysis of PV streamers over Central Asia spanning 2000 to 2021 revealed an increasingly deep and pronounced reversal of circulation from ordinary to treble-clef shapes.The treble-clef shape featured a PV tower and distinct cut-off low in the troposphere,but the associated upward motions and precipitation were confined within approximately 1200 km to the east of the PV tower.Although the hook-shape PV streamers were linked to a weaker cut-off low,the extent of upward motion and precipitation was nearly double that of the treble-clef category.In contrast,the ordinary PV streamer was primarily associated with tropopause Rossby wave breaking and exhibited relatively shallow characteristics,which resulted in moderate upward motion and precipitation to 500 km to its east. 展开更多
关键词 Rossby wave breaking potential vorticity streamers Mask-RCNN Central Asia dynamical tropopause
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Significant increase in thermal conductivity of cathode material LiFePO_(4) by Na substitution:A machine learning interatomic potential-assisted investigation
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作者 Shi-Yi Li Qian Liu +2 位作者 Yu-Jia Zeng Guofeng Xie Wu-Xing Zhou 《Chinese Physics B》 2025年第2期463-468,共6页
LiFePO_(4) is a cathode material with good thermal stability,but low thermal conductivity is a critical problem.In this study,we employ a machine learning potential approach based on first-principles methods combined ... LiFePO_(4) is a cathode material with good thermal stability,but low thermal conductivity is a critical problem.In this study,we employ a machine learning potential approach based on first-principles methods combined with the Boltzmann transport theory to investigate the influence of Na substitution on the thermal conductivity of LiFePO_(4) and the impact of Li-ion de-embedding on the thermal conductivity of Li_(3/4)Na_(1/4)FePO_(4),with the aim of enhancing heat dissipation in Li-ion batteries.The results show a significant increase in thermal conductivity due to an increase in phonon group velocity and a decrease in phonon anharmonic scattering by Na substitution.In addition,the thermal conductivity increases significantly with decreasing Li-ion concentration due to the increase in phonon lifetime.Our work guides the improvement of the thermal conductivity of Li FePO_4,emphasizing the crucial roles of both substitution and Li-ion detachment/intercalation for the thermal management of electrochemical energy storage devices. 展开更多
关键词 lattice thermal conductivity machine learning potential LiFePO_(4)
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