Global optimization of Morse clusters with shortrange potential is a great challenge.Here,we apply our recently developed unbiased fuzzy global optimization method to systematically study Morse clusters with the poten...Global optimization of Morse clusters with shortrange potential is a great challenge.Here,we apply our recently developed unbiased fuzzy global optimization method to systematically study Morse clusters with the potential rangeρ=14 and the number of atoms N up to 400.All the putative global minima reported in the literature have been successfully reproduced with relatively high success ratios.Compared to the available results for N≤240 and several larger Morse clusters,new global minima(and local minima)with lower energies have been found out for N=164,175,188,193,194,197,239,246,260,318,and 389.Clusters with magic numbers are figured out through fitting the size-dependent global minimum energies.The cluster structures tend to be close-packed for short-range potential with large N.展开更多
Using the numerical solution of the time-dependent SchrSdinger equation of a one-dimensional model atom in a two-colour laser field, we have investigated the effects of the potential models on coherent control of atom...Using the numerical solution of the time-dependent SchrSdinger equation of a one-dimensional model atom in a two-colour laser field, we have investigated the effects of the potential models on coherent control of atomic multiphoton ionization. It is found that the photoelectron spectra are obviously different for the long-range （Coulomb-like） and short-range （with no excited bound states） potential model atoms, which are produced by two-colour coherent control of atomic multiphoton ionization in a few laser cycles. Our results indicate that two-colour coherent control of atomic multiphoton ionization can be observed in simulations, depending on the choice of the model potentials.展开更多
We present multi-threading and SIMD optimizations on short-range potential calculation kernel in Molecular Dynamics.For the multi-threading optimization,we design a partition-and-two-steps(PTS)method to avoid write co...We present multi-threading and SIMD optimizations on short-range potential calculation kernel in Molecular Dynamics.For the multi-threading optimization,we design a partition-and-two-steps(PTS)method to avoid write conflicts caused by using Newton’s third law.Our method eliminates serialization bottle-neck without extra memory.We implement our PTS method using OpenMP.Afterwards,we discuss the influence of the cutoff if statement on the performance of vectorization in MD simulations.We propose a pre-searching neighbors method,which makes about 70%atoms meet the cutoff check,reducing a large amount of redundant calculation.The experiment results prove our PTS method is scalable and efficient.In double precision,our 256-bit SIMD implementation is about 3×faster than the scalar version.展开更多
Chemical short-range order(SRO),a phenomenon at the atomic scale resulting from inhomogeneities in the local chemical environment,is usually studied using machine learning force field-based molecular dynamics simulati...Chemical short-range order(SRO),a phenomenon at the atomic scale resulting from inhomogeneities in the local chemical environment,is usually studied using machine learning force field-based molecular dynamics simulations due to the limitations of experimental methods.To promote the reliable application of machine potentials in high-entropy alloy simulations,first,this work uses NEP models trained on two different datasets to predict the SRO coefficients of NbMoTaW.The results show that within the same machine learning framework,there are significant differences in the prediction of SRO coefficients for the Nb-Nb atomic pair.Subsequently,this work predicts the SRO coefficients of NbMoTaW using the NEP model and the SNAP model,both of which are trained on the same dataset.The results reveal significant discrepancies in SRO predictions for like-element pairs(e.g.,Nb-Nb and W-W)between the two potentials,despite the identical training data.The findings of this study indicate that discrepancies in the prediction results of SRO coefficients can arise from either the same machine learning framework trained on different datasets or different learning frameworks trained on the same dataset.This reflects possible incompleteness in the current training set's coverage of local chemical environments at the atomic scale.Future research should establish unified evaluation standards to assess the capability of training sets to accurately describe complex atomic-scale behaviors such as SRO.展开更多
Oxidative potential(OP)can be used as an indicator of the health risks of particulate matter in the air.To study the variation and sources of OP,we conducted an observation of PM_(2.5) in a megacity in southern China ...Oxidative potential(OP)can be used as an indicator of the health risks of particulate matter in the air.To study the variation and sources of OP,we conducted an observation of PM_(2.5) in a megacity in southern China in winter and spring of 2021.The results show that the average concentration of PM_(2.5) decreased by 47%from winter to spring,while volume-normalized and mass-normalized OP(i.e.,OP_(v) and OP_(m))increased by 6%and 69%,respectively.It suggests that the decline of PM_(2.5) may not necessarily decrease the health risks and the intrinsic toxicity of PM_(2.5).Variations of OP_(v) and OP_(m) among different periods were related to the different source contributions and environmental conditions.The positive matrix factorization model was used to identify the major sources of OP_(v).OP_(v) was mainly contributed by biomass burning/industrial emissions(29%),soil/road dust(20%),secondary sulfate(14%),and coal combustion(13%)in winter.Different major sources were resolved to be secondary sulfate(36%),biological sources(21%),and marine vessels(20%)in spring,presenting the substantial contribution of biological sources.The analysis shows strong associations between OP_(v) and both live and dead bacteria,further confirming the important contribution of bioaerosols to the enhancement of OP.This study highlights the importance of understanding OP in ambient PM_(2.5) in terms of public health impact and provides a new insight into the biological contribution to OP.展开更多
To understand the transmission paths and potential source areas of fine particulate matter(PM_(2.5))and ozone(O_(3))in Urumqi,using the monitoring data from 2020 to 2022,the pollution characteristics and the transmiss...To understand the transmission paths and potential source areas of fine particulate matter(PM_(2.5))and ozone(O_(3))in Urumqi,using the monitoring data from 2020 to 2022,the pollution characteristics and the transmission paths of PM_(2.5) and O_(3) were studied.Based on the MeteoInfo software,the potential source areas and concentration contributions via the weighted potential source contribution function(WPSCF)and the weighted concentration weighted trajectory(WCWT)were analyzed.Besides,trajectory distribution at different starting heights were compared.The results of the backward trajectory(500 m)showed that the PM_(2.5) and O_(3) clustering trajectories were mainly derived from the northwest and passed through Yining/Ili and Tacheng.The air flow proportion of PM_(2.5) pollution was 44.83%in winter.With the highest pollution concentration(119.2μg/m^(3)),the pollution airflow proportion of O_(3) was 30.52%in summer.According to an analysis of the pressure profile,the atmospheric pressure was below 850 hPa in winter,indicating that the near-surface air mass had a substantial impact on PM_(2.5) concentrations,whereas in summer the pressure for O_(3) rose above 750 hP1,leading to higher pollutant concentrations.The WPSCF/WCWT results of PM_(2.5) demonstrated that the largest potential areas were identified in winter and were mainly distributed in Bozhou,Kuitun,and Shihezi(west of Urumqi,cultivated land/grassland),while the largest potential areas of O_(3) were distributed in Changji(east of Urumqi,barren land)and Turpan(southeast of Urumqi,grassland)in summer.The study indicates that the government should implement stricter measures to control regional transmission and air pollution.展开更多
The published article titled“Truncated Bid Overexpression Induced by Recombinant Adenovirus Cre/LoxP System Suppresses the Tumorigenic Potential of CD133+Ovarian Cancer Stem Cells”has been retracted from Oncology Re...The published article titled“Truncated Bid Overexpression Induced by Recombinant Adenovirus Cre/LoxP System Suppresses the Tumorigenic Potential of CD133+Ovarian Cancer Stem Cells”has been retracted from Oncology Research,Vol.25,No.4,2017,pp.595–603.展开更多
Using the asymptotic iteration method, we obtain the S-wave solution for a short-range three-parameter central potential with 1/r singularity and with a non-orbital barrier. To the best of our knowledge, this is the f...Using the asymptotic iteration method, we obtain the S-wave solution for a short-range three-parameter central potential with 1/r singularity and with a non-orbital barrier. To the best of our knowledge, this is the first attempt at calculating the energy spectrum for this potential, which was introduced by H. Bahlouli and A. D. Alhaidari and for which they obtained the “potential parameter spectrum”. Our results are also independently verified using a direct method of diagonalizing the Hamiltonian matrix in the J-matrix basis.展开更多
This paper presents recurrence spectra of highly excited lithium atoms with M = 1 state in parallel electric and magnetic fields at a fixed scaled energy ε = -0.03. Short-ranged potentials including ionic core potent...This paper presents recurrence spectra of highly excited lithium atoms with M = 1 state in parallel electric and magnetic fields at a fixed scaled energy ε = -0.03. Short-ranged potentials including ionic core potential and centrifugal barrier are taken into account. Their effects on the states and photo-absorption spectrum are analysed in detail. This demonstrates that the geometric features of classical orbits are of special importance for modulations of the spectral pattern. Thus the weak polarization as well as the reduction of correlation of electrons induced by short-ranged potentials give rise to the recurrence spectra of lithium M = 1 atoms more compact than that of the M = 0 one, which is in good agreement with the experimental prediction.展开更多
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
The synchrotron radiation beamline BL17B of the National Facility for Protein Science(NFPS)in Shanghai,situated at the Shanghai Synchrotron Radiation Facility(SSRF),was originally designed for diffraction experiments ...The synchrotron radiation beamline BL17B of the National Facility for Protein Science(NFPS)in Shanghai,situated at the Shanghai Synchrotron Radiation Facility(SSRF),was originally designed for diffraction experiments and accommodates techniques including single-crystal diffraction,powder diffraction,and grazing-incidence wide-angle X-ray scattering(GIWAXS)to enable the characterization of long-range ordered atomic structures.The academic community associated with BL17B engages in research domains encompassing biology,environment,energy,and materials,and a pronounced demand for characterizing short-range ordered structures exists.To address these requirements,BL17B established an advanced X-ray absorption fine structure(XAFS)experimental platform that enabled it to address a wide range of systems,from crystalline to amorphous and from long-range order to short-range order.The XAFS platform allows simultaneous XAFS data acquisition for both the transmission and fluorescence modes within an energy range of 5-23 keV,encompassing the K-edges of titanium to ruthenium and the L3-edges of cesium to bismuth.The platform exemplifies high levels of automation achieved through automated sample assessment and data collection based on large-capacity sample wheels that facilitate remote sample loading.When integrated with a highly integrated control system that simplifies experimental preparation and data collection,the XAFS platform significantly bolsters experimental efficiency and enhances user experience.Notably,the platform boasts an impressively low extended X-ray absorption fine structure(EXAFS)detection limit of 0.04 wt%for dilute copper phthalocyanine(CuPc)samples and an even more remarkable X-ray absorption near edge structure(XANES)detection threshold of 0.01 wt%.These results demonstrate the methodology?s reliability in low-concentration sample analysis,confirming its capability to generate high-quality XAFS data.展开更多
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
By reviewing the research progress and exploration practices of shale gas geology in China,analyzing and summarizing the geological characteristics,enrichment laws,and resource potential of different types of shale ga...By reviewing the research progress and exploration practices of shale gas geology in China,analyzing and summarizing the geological characteristics,enrichment laws,and resource potential of different types of shale gas,the following understandings have been obtained:(1)Marine,transitional,and lacustrine shales in China are distributed from old to new in geological age,and the complexity of tectonic reworking and hydrocarbon generation evolution processes gradually decreases.(2)The sedimentary environment controls the type of source-reservoir configuration,which is the basis of“hydrocarbon generation and reservoir formation”.The types of source-reservoir configuration in marine and lacustrine shales are mainly source-reservoir integration,with occasional source-reservoir separation.The configuration types of transitional shale are mainly source-reservoir integration and source-reservoir symbiosis.(3)The resistance of rigid minerals to compression for pore preservation and the overpressure facilitate the enrichment of source-reservoir integrated shale gas.Good source reservoir coupling and preservation conditions are crucial for the shale gas enrichment of source-reservoir symbiosis and source-reservoir separation types.(4)Marine shale remains the main battlefield for increasing shale gas reserves and production in China,while transitional and lacustrine shales are expected to become important replacement areas.It is recommended to carry out the shale gas exploration at three levels:Accelerate the exploration of Silurian,Cambrian,and Permian marine shales in the Upper-Middle Yangtze region;make key exploration breakthroughs in ultra-deep marine shales of the Upper-Middle Yangtze region,the new Ordovician marine shale strata in the North China region,the transitional shales of the Carboniferous and Permian,as well as the Mesozoic lacustrine shale gas in basins such as Sichuan,Ordos and Songliao;explore and prepare for new shale gas exploration areas such as South China and Northwest China,providing technology and resource reserves for the sustainable development of shale gas in China.展开更多
The toxicity of PM_(2.5)does not necessarily change synchronously with its mass concentration.In this study,the chemical composition(carbonaceous species,water-soluble ions,and metals)and oxidative potential(dithiothr...The toxicity of PM_(2.5)does not necessarily change synchronously with its mass concentration.In this study,the chemical composition(carbonaceous species,water-soluble ions,and metals)and oxidative potential(dithiothreitol assay,DTT)of PM_(2.5)were investigated in 2017/2018 and 2022 in Xiamen,China.The decrease rate of volume-normalized DTT(DTTv)(38%)was lower than that of PM_(2.5)(55%)between the two sampling periods.However,the mass-normalized DTT(DTTm)increased by 44%.Clear seasonal patterns with higher levels in winter were found for PM_(2.5),most chemical constituents and DTTv but not for DTTm.The large decrease in DTT activity(84%−92%)after the addition of EDTA suggested that watersoluble metals were the main contributors to DTT in Xiamen.The increased gap between the reconstructed and measured DTTv and the stronger correlations between the reconstructed/measured DTT ratio and carbonaceous species in 2022were observed.The decrease rates of the hazard index(32.5%)and lifetime cancer risk(9.1%)differed from those of PM_(2.5)and DTTv due to their different main contributors.The PMF-MLR model showed that the contributions(nmol/(min·m^(3)))of vehicle emission,coal+biomass burning,ship emission and secondary aerosol to DTTv in 2022 decreased by 63.0%,65.2%,66.5%,and 22.2%,respectively,compared to those in 2017/2018,which was consistent with the emission reduction of vehicle exhaust and coal consumption,the adoption of low-sulfur fuel oil used on board ships and the reduced production of WSOC.However,the contributions of dust+sea salt and industrial emission increased.展开更多
Multiple instances of the Late Cretaceous granodiorites within the Anglonggangri region of the northwestern Lhasa Block were identified,their petrogenesis were explored and mineralization potential were assessed.The z...Multiple instances of the Late Cretaceous granodiorites within the Anglonggangri region of the northwestern Lhasa Block were identified,their petrogenesis were explored and mineralization potential were assessed.The zircon U-Pb dating of the Anglonggangri granodiorites revealed ages of 82.8 and 80.8 Ma.Granodiorite samples have SiO2 contents of 64.36-68.33 wt%,with high Sr/Y(55-95)and A/CNK ratios(0.99-1.06).Zirconε_(Hf)(t)values range from−0.3 to+16.2.Two granodiorite samples have(^(87)Sr/^(86)Sr)i values of 0.7034 and 0.7043 and positiveɛNd(t)values of 3.51 and 3.83.These geochemical properties indicate that they are adakitic rocks formed by partial melting of the juvenile thickened lower crust,slightly contaminated with material from the mantle due to the small-scale delamination of the lower crust.The zircons in the granodiorites have moderate Ce/Nd(2.5-43),logfO2(−20.0 to−9.6),andΔFMQ(−1.28 to+4.00)values;low(Ce/Nd)/Y(0.001-0.049)ratios;and high Dy/Yb(0.17-1.16)ratios,which indicate that these granodiorites exhibit moderate oxygen fugacity and lower magma water content than the Miocene Gangdese porphyry copper deposits associated with high-Sr/Y granites.Their ability to create porphyry-type copper deposits could have been hampered by their low magma water content and moderate oxygen fugacity.展开更多
The Early Cambrian Yuertusi Formation(Є_(1)y)in the Tarim Basin of China deposits a continuously developed suite of organic-rich black mudstones,which constitute an important source of oil and gas reservoirs in the Pa...The Early Cambrian Yuertusi Formation(Є_(1)y)in the Tarim Basin of China deposits a continuously developed suite of organic-rich black mudstones,which constitute an important source of oil and gas reservoirs in the Paleozoic.However,its hydrocarbon generation and evolution characteristics and resource potential have long been constrained by deeply buried strata and previous research.In this paper,based on the newly obtained ultra-deep well drilling data,the hydrocarbon generation and expulsion model ofЄ_(1)y shale was established by using data-driven Monte Carlo simulation,upon which the hydrocarbon generation,expulsion,and retention amounts were calculated by using the diagenetic method.The research indicates that theЄ_(1)y shale reaches the hydrocarbon generation and expulsion threshold at equivalent vitrinite reflectances of 0.46%and 0.72%,respectively.The cumulative hydrocarbon generation is 68.88×10^(10)t,the cumulative hydrocarbon expulsion is 35.59×10^(10)t,and the cumulative residual hydrocarbon is 33.29×10^(10)t.This paper systematically and quantitatively calculates the hydrocarbon expulsion at various key geological periods for theЄ_(1)y source rocks in the study area for the first time,more precisely confirming that the black shale of theЄ_(1)y is the most significant source rock contributing to the marine oil and gas resources in the Tarim Basin,filling the gap in hydrocarbon expulsion calculation in the study area,and providing an important basis for the formation and distribution of Paleozoic hydrocarbon reservoirs.The prospect of deep ultra-deep oil and gas exploration in the Tarim Basin is promising.Especially,the large area of dolomite reservoirs under the Cambrian salt and source rock interiors are the key breakthrough targets for the next exploration in the Tarim Basin.展开更多
Rationally regulating the porosity of hard carbon(HC),especially the closed pores matching the low potential plateau and the ultra-microporous structure suitable for Na+embedding,has been shown to be the key to improv...Rationally regulating the porosity of hard carbon(HC),especially the closed pores matching the low potential plateau and the ultra-microporous structure suitable for Na+embedding,has been shown to be the key to improving the sodium storage performance and initial coulombic efficiency(ICE).However,the preparation of such HC materials with specific pore structures still faces great challenges.Herein,a simple pre-oxidation strategy is employed to construct abundant closed ultra-microporous structures in soy protein powder-derived HC material,achieving a significant improvement in its ICE and platform capacity.The pre-oxidation process promotes the cross-linking degree of the soy protein,thereby hindering the directional growth of graphite domains during the carbonization process.The optimized HC exhibits ultra-high platform capacity(329 mAh g^(-1))and considerable energy density(148.5 Wh kg^(-1)).Based on the ex-situ Raman and X-ray photoelectron spectroscopy characterization results,the excellent sodium storage capacity of the HC material is attributed to the synergistic effect of adsorption-intercalation/filling.The presented work provides novel insights into the synthesis of other biomass-derived HC materials with abundant closed ultra-micro pores.展开更多
Due to advantages of high power-conversion efficiency(PCE), large power-to-weight ratio(PWR), low cost and solution processibility, flexible perovskite solar cells(f-PSCs) have attracted extensive attention in recent ...Due to advantages of high power-conversion efficiency(PCE), large power-to-weight ratio(PWR), low cost and solution processibility, flexible perovskite solar cells(f-PSCs) have attracted extensive attention in recent years. The PCE of f-PSCs has developed rapidly to over 25%, showing great application prospects in aerospace and wearable electronic devices. This review systematically sorts device structures and compositions of f-PSCs, summarizes various methods to improve its efficiency and stability recent years. In addition, the applications and potentials of f-PSCs in space vehicle and aircraft was discussed. At last, we prospect the key scientific and technological issues that need to be addressed for f-PSCs at current stage.展开更多
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
Reductive soil disinfestation(RSD)is commonly employed for soil remediation in greenhouse cultivation.However,its influence on antibiotic resistance genes(ARGs)in soil remains uncertain.This study investigated the dyn...Reductive soil disinfestation(RSD)is commonly employed for soil remediation in greenhouse cultivation.However,its influence on antibiotic resistance genes(ARGs)in soil remains uncertain.This study investigated the dynamic changes in soil communities,potential bacterial pathogens,and ARG profiles under various organicmaterial treatments during RSD,including distillers’grains,potato peel,peanut vine,and peanut vine combined with charcoal.Results revealed that applying diverse organic materials in RSD significantly altered bacterial community composition and diminished the relative abundance of potential bacterial pathogens(P<0.05).The relative abundance of high-risk ARGs decreased by 10.7%-30.6%after RSD treatments,the main decreased ARG subtypeswere AAC(3)_Via,dfrA1,ErmB,lnuB,aadA.Actinobacteria was the primary host of ARGs and was suppressed by RSD.Soil physicochemical properties,such as total nitrogen,soil pH,total carbon,were crucial factors affecting ARG profiles.Our findings demonstrated that RSD treatment inhibited pathogenic bacteria and could be an option for reducing high-risk ARG proliferation in soil.展开更多
基金supported by the National Natural Science Foundation of China(No.21803053)the Natural Science Foundation of Zhejiang Province,China(No.LY20B030005)the Open Project Fund of Key Laboratory of Excited-State Materials of Zhejiang Province。
文摘Global optimization of Morse clusters with shortrange potential is a great challenge.Here,we apply our recently developed unbiased fuzzy global optimization method to systematically study Morse clusters with the potential rangeρ=14 and the number of atoms N up to 400.All the putative global minima reported in the literature have been successfully reproduced with relatively high success ratios.Compared to the available results for N≤240 and several larger Morse clusters,new global minima(and local minima)with lower energies have been found out for N=164,175,188,193,194,197,239,246,260,318,and 389.Clusters with magic numbers are figured out through fitting the size-dependent global minimum energies.The cluster structures tend to be close-packed for short-range potential with large N.
基金Project supported by the National Natural Science Foundation of China （Grant No 10674112） and the Young Teachers Foundation of Northwest Normal University （Grant No NWNU-QN-04-25）.
文摘Using the numerical solution of the time-dependent SchrSdinger equation of a one-dimensional model atom in a two-colour laser field, we have investigated the effects of the potential models on coherent control of atomic multiphoton ionization. It is found that the photoelectron spectra are obviously different for the long-range （Coulomb-like） and short-range （with no excited bound states） potential model atoms, which are produced by two-colour coherent control of atomic multiphoton ionization in a few laser cycles. Our results indicate that two-colour coherent control of atomic multiphoton ionization can be observed in simulations, depending on the choice of the model potentials.
文摘We present multi-threading and SIMD optimizations on short-range potential calculation kernel in Molecular Dynamics.For the multi-threading optimization,we design a partition-and-two-steps(PTS)method to avoid write conflicts caused by using Newton’s third law.Our method eliminates serialization bottle-neck without extra memory.We implement our PTS method using OpenMP.Afterwards,we discuss the influence of the cutoff if statement on the performance of vectorization in MD simulations.We propose a pre-searching neighbors method,which makes about 70%atoms meet the cutoff check,reducing a large amount of redundant calculation.The experiment results prove our PTS method is scalable and efficient.In double precision,our 256-bit SIMD implementation is about 3×faster than the scalar version.
基金Project supported by the Hunan Provincial Natural Science Foundation(Grant Nos.2024JJ6190 and 2024JK2007-1)。
文摘Chemical short-range order(SRO),a phenomenon at the atomic scale resulting from inhomogeneities in the local chemical environment,is usually studied using machine learning force field-based molecular dynamics simulations due to the limitations of experimental methods.To promote the reliable application of machine potentials in high-entropy alloy simulations,first,this work uses NEP models trained on two different datasets to predict the SRO coefficients of NbMoTaW.The results show that within the same machine learning framework,there are significant differences in the prediction of SRO coefficients for the Nb-Nb atomic pair.Subsequently,this work predicts the SRO coefficients of NbMoTaW using the NEP model and the SNAP model,both of which are trained on the same dataset.The results reveal significant discrepancies in SRO predictions for like-element pairs(e.g.,Nb-Nb and W-W)between the two potentials,despite the identical training data.The findings of this study indicate that discrepancies in the prediction results of SRO coefficients can arise from either the same machine learning framework trained on different datasets or different learning frameworks trained on the same dataset.This reflects possible incompleteness in the current training set's coverage of local chemical environments at the atomic scale.Future research should establish unified evaluation standards to assess the capability of training sets to accurately describe complex atomic-scale behaviors such as SRO.
基金supported by the National Natural Science Foundation of China(No.41975156)and the Fundamental Research Funds for the Central Universities.
文摘Oxidative potential(OP)can be used as an indicator of the health risks of particulate matter in the air.To study the variation and sources of OP,we conducted an observation of PM_(2.5) in a megacity in southern China in winter and spring of 2021.The results show that the average concentration of PM_(2.5) decreased by 47%from winter to spring,while volume-normalized and mass-normalized OP(i.e.,OP_(v) and OP_(m))increased by 6%and 69%,respectively.It suggests that the decline of PM_(2.5) may not necessarily decrease the health risks and the intrinsic toxicity of PM_(2.5).Variations of OP_(v) and OP_(m) among different periods were related to the different source contributions and environmental conditions.The positive matrix factorization model was used to identify the major sources of OP_(v).OP_(v) was mainly contributed by biomass burning/industrial emissions(29%),soil/road dust(20%),secondary sulfate(14%),and coal combustion(13%)in winter.Different major sources were resolved to be secondary sulfate(36%),biological sources(21%),and marine vessels(20%)in spring,presenting the substantial contribution of biological sources.The analysis shows strong associations between OP_(v) and both live and dead bacteria,further confirming the important contribution of bioaerosols to the enhancement of OP.This study highlights the importance of understanding OP in ambient PM_(2.5) in terms of public health impact and provides a new insight into the biological contribution to OP.
基金supported by the Central Guiding Local Science and Technology Development Fund Projects(No.236Z4203G)the Science Research Project of Hebei Education Department(No.BJK2024008)+2 种基金Hebei Provincial Graduate Demonstration Course Project and Construction Project(No.KCJSX2022085)Tangshan Municipal Science and Technology Plan-Key Research and Development Plan project(No.22150231J)the Opening Project of Shanghai Key Laboratory of Atmospheric Particle Pollution and Prevention(LAP3)(No.FDLAP20005).
文摘To understand the transmission paths and potential source areas of fine particulate matter(PM_(2.5))and ozone(O_(3))in Urumqi,using the monitoring data from 2020 to 2022,the pollution characteristics and the transmission paths of PM_(2.5) and O_(3) were studied.Based on the MeteoInfo software,the potential source areas and concentration contributions via the weighted potential source contribution function(WPSCF)and the weighted concentration weighted trajectory(WCWT)were analyzed.Besides,trajectory distribution at different starting heights were compared.The results of the backward trajectory(500 m)showed that the PM_(2.5) and O_(3) clustering trajectories were mainly derived from the northwest and passed through Yining/Ili and Tacheng.The air flow proportion of PM_(2.5) pollution was 44.83%in winter.With the highest pollution concentration(119.2μg/m^(3)),the pollution airflow proportion of O_(3) was 30.52%in summer.According to an analysis of the pressure profile,the atmospheric pressure was below 850 hPa in winter,indicating that the near-surface air mass had a substantial impact on PM_(2.5) concentrations,whereas in summer the pressure for O_(3) rose above 750 hP1,leading to higher pollutant concentrations.The WPSCF/WCWT results of PM_(2.5) demonstrated that the largest potential areas were identified in winter and were mainly distributed in Bozhou,Kuitun,and Shihezi(west of Urumqi,cultivated land/grassland),while the largest potential areas of O_(3) were distributed in Changji(east of Urumqi,barren land)and Turpan(southeast of Urumqi,grassland)in summer.The study indicates that the government should implement stricter measures to control regional transmission and air pollution.
文摘The published article titled“Truncated Bid Overexpression Induced by Recombinant Adenovirus Cre/LoxP System Suppresses the Tumorigenic Potential of CD133+Ovarian Cancer Stem Cells”has been retracted from Oncology Research,Vol.25,No.4,2017,pp.595–603.
文摘Using the asymptotic iteration method, we obtain the S-wave solution for a short-range three-parameter central potential with 1/r singularity and with a non-orbital barrier. To the best of our knowledge, this is the first attempt at calculating the energy spectrum for this potential, which was introduced by H. Bahlouli and A. D. Alhaidari and for which they obtained the “potential parameter spectrum”. Our results are also independently verified using a direct method of diagonalizing the Hamiltonian matrix in the J-matrix basis.
基金Project supported by the National Natural Science Foundation of China(Grant Nos10774093 and 10374061)
文摘This paper presents recurrence spectra of highly excited lithium atoms with M = 1 state in parallel electric and magnetic fields at a fixed scaled energy ε = -0.03. Short-ranged potentials including ionic core potential and centrifugal barrier are taken into account. Their effects on the states and photo-absorption spectrum are analysed in detail. This demonstrates that the geometric features of classical orbits are of special importance for modulations of the spectral pattern. Thus the weak polarization as well as the reduction of correlation of electrons induced by short-ranged potentials give rise to the recurrence spectra of lithium M = 1 atoms more compact than that of the M = 0 one, which is in good agreement with the experimental prediction.
文摘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.
基金supported by the Chinese Academy of Science(CAS)Key Technology Talent Program(No.2021000022)。
文摘The synchrotron radiation beamline BL17B of the National Facility for Protein Science(NFPS)in Shanghai,situated at the Shanghai Synchrotron Radiation Facility(SSRF),was originally designed for diffraction experiments and accommodates techniques including single-crystal diffraction,powder diffraction,and grazing-incidence wide-angle X-ray scattering(GIWAXS)to enable the characterization of long-range ordered atomic structures.The academic community associated with BL17B engages in research domains encompassing biology,environment,energy,and materials,and a pronounced demand for characterizing short-range ordered structures exists.To address these requirements,BL17B established an advanced X-ray absorption fine structure(XAFS)experimental platform that enabled it to address a wide range of systems,from crystalline to amorphous and from long-range order to short-range order.The XAFS platform allows simultaneous XAFS data acquisition for both the transmission and fluorescence modes within an energy range of 5-23 keV,encompassing the K-edges of titanium to ruthenium and the L3-edges of cesium to bismuth.The platform exemplifies high levels of automation achieved through automated sample assessment and data collection based on large-capacity sample wheels that facilitate remote sample loading.When integrated with a highly integrated control system that simplifies experimental preparation and data collection,the XAFS platform significantly bolsters experimental efficiency and enhances user experience.Notably,the platform boasts an impressively low extended X-ray absorption fine structure(EXAFS)detection limit of 0.04 wt%for dilute copper phthalocyanine(CuPc)samples and an even more remarkable X-ray absorption near edge structure(XANES)detection threshold of 0.01 wt%.These results demonstrate the methodology?s reliability in low-concentration sample analysis,confirming its capability to generate high-quality XAFS data.
基金supported by the Ministry of Science and Innovation and the Spanish Research Agency through FEDER funds (PID2021-1261520B-100) (MICINN/AEI/FEDER, EU)CBM receives an institutional grant from the Fundación Ramón Areces, Spain。
文摘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.
基金Supported by the National Natural Science Foundation of China(42172165,42272143)Project of SINOPEC Science and Technology Department(P24181,KLP24017).
文摘By reviewing the research progress and exploration practices of shale gas geology in China,analyzing and summarizing the geological characteristics,enrichment laws,and resource potential of different types of shale gas,the following understandings have been obtained:(1)Marine,transitional,and lacustrine shales in China are distributed from old to new in geological age,and the complexity of tectonic reworking and hydrocarbon generation evolution processes gradually decreases.(2)The sedimentary environment controls the type of source-reservoir configuration,which is the basis of“hydrocarbon generation and reservoir formation”.The types of source-reservoir configuration in marine and lacustrine shales are mainly source-reservoir integration,with occasional source-reservoir separation.The configuration types of transitional shale are mainly source-reservoir integration and source-reservoir symbiosis.(3)The resistance of rigid minerals to compression for pore preservation and the overpressure facilitate the enrichment of source-reservoir integrated shale gas.Good source reservoir coupling and preservation conditions are crucial for the shale gas enrichment of source-reservoir symbiosis and source-reservoir separation types.(4)Marine shale remains the main battlefield for increasing shale gas reserves and production in China,while transitional and lacustrine shales are expected to become important replacement areas.It is recommended to carry out the shale gas exploration at three levels:Accelerate the exploration of Silurian,Cambrian,and Permian marine shales in the Upper-Middle Yangtze region;make key exploration breakthroughs in ultra-deep marine shales of the Upper-Middle Yangtze region,the new Ordovician marine shale strata in the North China region,the transitional shales of the Carboniferous and Permian,as well as the Mesozoic lacustrine shale gas in basins such as Sichuan,Ordos and Songliao;explore and prepare for new shale gas exploration areas such as South China and Northwest China,providing technology and resource reserves for the sustainable development of shale gas in China.
基金supported by the Science and Technology Program of Fujian Province,China(No.2023R1014002)the National Natural Science Foundation of China(No.41471390).
文摘The toxicity of PM_(2.5)does not necessarily change synchronously with its mass concentration.In this study,the chemical composition(carbonaceous species,water-soluble ions,and metals)and oxidative potential(dithiothreitol assay,DTT)of PM_(2.5)were investigated in 2017/2018 and 2022 in Xiamen,China.The decrease rate of volume-normalized DTT(DTTv)(38%)was lower than that of PM_(2.5)(55%)between the two sampling periods.However,the mass-normalized DTT(DTTm)increased by 44%.Clear seasonal patterns with higher levels in winter were found for PM_(2.5),most chemical constituents and DTTv but not for DTTm.The large decrease in DTT activity(84%−92%)after the addition of EDTA suggested that watersoluble metals were the main contributors to DTT in Xiamen.The increased gap between the reconstructed and measured DTTv and the stronger correlations between the reconstructed/measured DTT ratio and carbonaceous species in 2022were observed.The decrease rates of the hazard index(32.5%)and lifetime cancer risk(9.1%)differed from those of PM_(2.5)and DTTv due to their different main contributors.The PMF-MLR model showed that the contributions(nmol/(min·m^(3)))of vehicle emission,coal+biomass burning,ship emission and secondary aerosol to DTTv in 2022 decreased by 63.0%,65.2%,66.5%,and 22.2%,respectively,compared to those in 2017/2018,which was consistent with the emission reduction of vehicle exhaust and coal consumption,the adoption of low-sulfur fuel oil used on board ships and the reduced production of WSOC.However,the contributions of dust+sea salt and industrial emission increased.
基金jointly supported by the National Key Research&Development Program of China(2021YFC2900100)the Basic Research Fund of the Chinese Academy of Geological Sciences(KK2306)+1 种基金the Geological Survey Project(DD20230360,DD20243483)the Sichuan Provincial Natural Science Foundation(2023NSFSC0798).
文摘Multiple instances of the Late Cretaceous granodiorites within the Anglonggangri region of the northwestern Lhasa Block were identified,their petrogenesis were explored and mineralization potential were assessed.The zircon U-Pb dating of the Anglonggangri granodiorites revealed ages of 82.8 and 80.8 Ma.Granodiorite samples have SiO2 contents of 64.36-68.33 wt%,with high Sr/Y(55-95)and A/CNK ratios(0.99-1.06).Zirconε_(Hf)(t)values range from−0.3 to+16.2.Two granodiorite samples have(^(87)Sr/^(86)Sr)i values of 0.7034 and 0.7043 and positiveɛNd(t)values of 3.51 and 3.83.These geochemical properties indicate that they are adakitic rocks formed by partial melting of the juvenile thickened lower crust,slightly contaminated with material from the mantle due to the small-scale delamination of the lower crust.The zircons in the granodiorites have moderate Ce/Nd(2.5-43),logfO2(−20.0 to−9.6),andΔFMQ(−1.28 to+4.00)values;low(Ce/Nd)/Y(0.001-0.049)ratios;and high Dy/Yb(0.17-1.16)ratios,which indicate that these granodiorites exhibit moderate oxygen fugacity and lower magma water content than the Miocene Gangdese porphyry copper deposits associated with high-Sr/Y granites.Their ability to create porphyry-type copper deposits could have been hampered by their low magma water content and moderate oxygen fugacity.
基金supported by the CNPC Science and Technology Major Project of the Fourteenth Five-Year Plan(2021DJ0101)the National Natural Science Foundation of China(U19B600302,41872148)。
文摘The Early Cambrian Yuertusi Formation(Є_(1)y)in the Tarim Basin of China deposits a continuously developed suite of organic-rich black mudstones,which constitute an important source of oil and gas reservoirs in the Paleozoic.However,its hydrocarbon generation and evolution characteristics and resource potential have long been constrained by deeply buried strata and previous research.In this paper,based on the newly obtained ultra-deep well drilling data,the hydrocarbon generation and expulsion model ofЄ_(1)y shale was established by using data-driven Monte Carlo simulation,upon which the hydrocarbon generation,expulsion,and retention amounts were calculated by using the diagenetic method.The research indicates that theЄ_(1)y shale reaches the hydrocarbon generation and expulsion threshold at equivalent vitrinite reflectances of 0.46%and 0.72%,respectively.The cumulative hydrocarbon generation is 68.88×10^(10)t,the cumulative hydrocarbon expulsion is 35.59×10^(10)t,and the cumulative residual hydrocarbon is 33.29×10^(10)t.This paper systematically and quantitatively calculates the hydrocarbon expulsion at various key geological periods for theЄ_(1)y source rocks in the study area for the first time,more precisely confirming that the black shale of theЄ_(1)y is the most significant source rock contributing to the marine oil and gas resources in the Tarim Basin,filling the gap in hydrocarbon expulsion calculation in the study area,and providing an important basis for the formation and distribution of Paleozoic hydrocarbon reservoirs.The prospect of deep ultra-deep oil and gas exploration in the Tarim Basin is promising.Especially,the large area of dolomite reservoirs under the Cambrian salt and source rock interiors are the key breakthrough targets for the next exploration in the Tarim Basin.
基金supported by the National Natural Science Foundation of China(42167068,22269020)the Gansu Province Higher Education Industry Support Plan Project(2023CYZC-68)the Central Guidance for Local Science and Technology Development Funds Project(YDZX20216200001007)。
文摘Rationally regulating the porosity of hard carbon(HC),especially the closed pores matching the low potential plateau and the ultra-microporous structure suitable for Na+embedding,has been shown to be the key to improving the sodium storage performance and initial coulombic efficiency(ICE).However,the preparation of such HC materials with specific pore structures still faces great challenges.Herein,a simple pre-oxidation strategy is employed to construct abundant closed ultra-microporous structures in soy protein powder-derived HC material,achieving a significant improvement in its ICE and platform capacity.The pre-oxidation process promotes the cross-linking degree of the soy protein,thereby hindering the directional growth of graphite domains during the carbonization process.The optimized HC exhibits ultra-high platform capacity(329 mAh g^(-1))and considerable energy density(148.5 Wh kg^(-1)).Based on the ex-situ Raman and X-ray photoelectron spectroscopy characterization results,the excellent sodium storage capacity of the HC material is attributed to the synergistic effect of adsorption-intercalation/filling.The presented work provides novel insights into the synthesis of other biomass-derived HC materials with abundant closed ultra-micro pores.
基金supported by National Natural Science Foundation of China (Grant Nos. 62204104, 42005138, 12274190, 12274189, 62275115)Shandong Province High Education Youth Innovation Team Program (Grant No. 2023KJ210)Science and Technology Program of Yantai (Grant No. 2023JCYJ047)。
文摘Due to advantages of high power-conversion efficiency(PCE), large power-to-weight ratio(PWR), low cost and solution processibility, flexible perovskite solar cells(f-PSCs) have attracted extensive attention in recent years. The PCE of f-PSCs has developed rapidly to over 25%, showing great application prospects in aerospace and wearable electronic devices. This review systematically sorts device structures and compositions of f-PSCs, summarizes various methods to improve its efficiency and stability recent years. In addition, the applications and potentials of f-PSCs in space vehicle and aircraft was discussed. At last, we prospect the key scientific and technological issues that need to be addressed for f-PSCs at current stage.
基金National Key Research and Development Program of China (2022YFB2402200)National Natural Science Foundation of China (22225201,22379028)+2 种基金Fundamental Research Funds for the Central Universities (20720220010)Shanghai Pilot Program for Basic Research–Fudan University 21TQ1400100 (21TQ009)Key Basic Research Program of Science and Technology Commission of Shanghai Municipality (23520750400)。
文摘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.
基金supported by the Key Research and Development Program of Shandong Province,China(No 2021CXGC010803)Pan’an County Chinese Medicine Industry Project(No.PZYF202103).
文摘Reductive soil disinfestation(RSD)is commonly employed for soil remediation in greenhouse cultivation.However,its influence on antibiotic resistance genes(ARGs)in soil remains uncertain.This study investigated the dynamic changes in soil communities,potential bacterial pathogens,and ARG profiles under various organicmaterial treatments during RSD,including distillers’grains,potato peel,peanut vine,and peanut vine combined with charcoal.Results revealed that applying diverse organic materials in RSD significantly altered bacterial community composition and diminished the relative abundance of potential bacterial pathogens(P<0.05).The relative abundance of high-risk ARGs decreased by 10.7%-30.6%after RSD treatments,the main decreased ARG subtypeswere AAC(3)_Via,dfrA1,ErmB,lnuB,aadA.Actinobacteria was the primary host of ARGs and was suppressed by RSD.Soil physicochemical properties,such as total nitrogen,soil pH,total carbon,were crucial factors affecting ARG profiles.Our findings demonstrated that RSD treatment inhibited pathogenic bacteria and could be an option for reducing high-risk ARG proliferation in soil.
