Hard carbon(HC)is a promising anode candidate for sodium-ion batteries(SIBs),yet its application is plagued by unstable interfaces and poor long-term cyclability.Herein,we develop a facile solvent evaporation strategy...Hard carbon(HC)is a promising anode candidate for sodium-ion batteries(SIBs),yet its application is plagued by unstable interfaces and poor long-term cyclability.Herein,we develop a facile solvent evaporation strategy to synthesize ultrathin Al_(2)O_(3)-coated biomass-derived HC(GSC-Al_(2)O_(3)-3%).The conformal Al_(2)O_(3)layer passivates defects and micropores,suppresses side reactions,and promotes the formation of a robust organic-inorganic hybrid solid electrolyte interphase.Comprehensive characterizations,including in situ X-ray diffraction,ex situ Raman spectra,X-ray photoelectron spectroscopy,time of flight secondary ion mass spectrometry,solid-state 27Al nuclear magnetic resonance,and atomic force microscope modulus mapping,demonstrate that Al_(2)O_(3)actively participates in SEI reconstruction,enhancing the chemical and mechanical stability.Electrochemical tests reveal that the optimized GSC-Al_(2)O_(3)-3%anode delivers 91%capacity retention after 1000 cycles at 1.0 A g^(-1),and possesses excellent wide-temperature tolerance(149.3 mAh g^(-1)at-30℃and 286.8 mAh g^(-1)at 60℃).Mechanistic studies confirm a synergistic Na+storage process involving"adsorption-intercalation-pore filling,"while density functional theory calculations and electrostatic potential mapping reveal that Al_(2)O_(3)coating regulates interfacial charge distribution and reduces Na+migration barriers.A full cell paired with a NaNi_(0.5)Fe_(0.5)MnO_(4)cathode exhibits a high initial capacity of 395.7 mAh g^(-1)and outstanding cycling stability(200 cycles).This work provides fundamental mechanistic insights into interfacial engineering of HC and establishes a cost-effective,scalable route for the next generation highperformance SIBs.展开更多
Searching for single-phase solid solutions(SPSSs)in high-entropy alloys(HEAs)is a prerequisite for the intentional design and manipulation of microstructures of alloys in vast composition space.However,to date,reporte...Searching for single-phase solid solutions(SPSSs)in high-entropy alloys(HEAs)is a prerequisite for the intentional design and manipulation of microstructures of alloys in vast composition space.However,to date,reported SPSS HEAs are still rare due to the lack of reliable guiding principles for the synthesis of new SPSS HEAs.Here,we demonstrate an ensemble machine-learning method capable of discovering SPSS HEAs by directly predicting quinary phase diagrams based only on atomic composition.A total of 2198 experimental structure data are extracted from as-sputtered quinary HEAs in the literature and used to train a random forest classifier(termed AS-RF)utilizing bagging,achieving a prediction accuracy of 94.6%compared with experimental results.The AS-RF model is then utilized to predict 224 quinary phase diagrams including∼32,000 SPSS HEAs in Cr-Co-Fe-Ni-Mn-Cu-Al composition space.The extrapolation capability of the AS-RF model is then validated by performing first-principle calculations using density functional theory as a benchmark for the predicted phase transition of newly predicted HEAs.Finally,interpretation of the AS-RF model weighting of the input parameters also sheds light on the driving forces behind HEA formation in sputtered systems with the main contributors being:valance electron concentration,work function,atomic radius difference and elementary symmetries.展开更多
We present the High-Throughput Computing and Statistical Analysis(HCSA)scheme,which efficiently and accurately predicts the stacking fault energies(SFEs)of multi-principal element alloys(MPEAs).Our approach estimates ...We present the High-Throughput Computing and Statistical Analysis(HCSA)scheme,which efficiently and accurately predicts the stacking fault energies(SFEs)of multi-principal element alloys(MPEAs).Our approach estimates the SFE of a single complex supercell by averaging numerous SFEs from small supercells,resulting in superior accuracy compared to traditional density functional theory(DFT)calculations.To validate our scheme,we applied it to NiFe and Ni_(10)Co_(60)Cr_(25)W_(5)alloys,achieving an SFE error of only 11%,in contrast to the 45%error obtained from traditional DFT calculations for NiFe.We observed a strong correlation between the average SFEs of samples with the same valence electron concentration as that of the experimental data.Our scheme provides an efficient and reliable tool for predicting SFEs in MPEAs and holds the potential to significantly accelerate materials design and discovery processes.展开更多
Magnetotelluric(MT)inversion is an illposed problem and the standard way to address it is through regularization,by adding a stabilizing functional to the data objective functional in order to obtain a stable solution...Magnetotelluric(MT)inversion is an illposed problem and the standard way to address it is through regularization,by adding a stabilizing functional to the data objective functional in order to obtain a stable solution.The traditional stabilizing functionals,in which a low-order differential operator is used,yield a smooth solution that may not be appropriate when anomalies occur in block patterns.In some cases the focused imaging of a sharp electrical boundary is necessary.Even though various experiments have used stabilizing functionals that are suitable to obtain a clear and sharp boundary,such as the minimum support(MS)and the minimum gradient support(MGS)functionals,there are still some limitations in practice.In this paper,the minimum support gradient(MSG)is proposed as the stabilizing functional.Under the uniform regularization framework,a regularized inversion with a variety of stabilizing functionals is performed and the inversion results are compared.This study shows that MSG inversion can not only obtain a clearly focused inversion but also a quite stable and robust one.展开更多
With continued exploration and the increased need for energy resources,deep reservoirs have gradually become the main target of oil and gas exploration in recent years.The Lower Wuerhe Formation on the northern slope ...With continued exploration and the increased need for energy resources,deep reservoirs have gradually become the main target of oil and gas exploration in recent years.The Lower Wuerhe Formation on the northern slope of the Central Depression of the Junggar Basin has a highquality,deep,glutenite(coarse-grained clastic)reservoir at depths greater than 4500 m.However,its genetic mechanism remains unclear.Here,we improve our understanding of the origin of this deep reservoir by performing comprehensive investigations via thin section analysis,field emission scanning electron microscopy,electron probe analysis,X-ray diffraction analysis,and whole-rock carbon and oxygen isotope analysis.The results reveal that the deep reservoir lithology within the study area comprises primarily gray-white gravelly gritstone and conglomerate.Zeolite cement is predominant,and secondary dissolution pores are the primary type of reservoir space in deep reservoirs.The Lower Wuerhe Formation has experienced significant compaction in the study area.Debris flow microfacies serve as the prevailing sedimentary microfacies containing substantial amounts of laumontite.The effect of dissolution of organic acids on laumontite is pivotal in the formation of high-quality deep reservoirs in the study area.These findings serve as valuable references for the genesis of deep zeolite-rich reservoirs in the Central Depression of the Junggar Basin and other areas worldwide.展开更多
Plant-derived peptides with antimicrobial bioactivity offer advantages,including a broad activity spectrum,high potency,and enhanced safety.This study prepared four antimicrobial peptides(AMPs)from pea isolate protein...Plant-derived peptides with antimicrobial bioactivity offer advantages,including a broad activity spectrum,high potency,and enhanced safety.This study prepared four antimicrobial peptides(AMPs)from pea isolate protein(PPI)using four enzymes with distinct cleavage sites,and their antimicrobial activities compared.The four AMPs,namely Alcalase-PPI,Papain-PPI,Neutrase-PPI and Trypsin-PPI,all demonstrated antimicrobial activity.Among them,Trypsin-PPI displayed the highest inhibitory effect against Escherichia coli(E.coli),Staphylococcus aureus(S.aureus)and Salmonella typhimurium(S.typhimurium).At 1 MIC(Minimum Inhibitory Concentration)concentration,the inhibition diameters(mm)were 13.24,13.52,and 12.65,respectively.The superior antimicrobial capacity of Trypsin-PPI may be attributed to its higher content of alkaline amino acids(22.45%)and small molecular peptides(43.89%).Furthermore,enzymatic hydrolysis led to the unfolding of the secondary structure of PPI,exposing more active peptide groups.Theα-helix content of the four AMPs increased,with Trypsin-PPI showing an increase from 13.01%to 19.82%.Mechanistic assays revealed that AMPs exert their antimicrobial effects by inducing inactivation and causing leakage of cellular contents through cell membrane disruption.Additionally,AMPs inhibit DNA replication,thereby suppressing bacterial growth and reproduction.The AMPs also reduced the proliferation rates of E.coli,S.aureus,and S.typhimurium.Furthermore,AMPs disrupted both inner and outer cellular membranes,affecting membrane permeability and causing bacterial death.Trypsin-PPI was identified and speculated to be KCHYFCHYTRSQ with antimicrobial activity.In a preservation experiment involving chilled pork,Trypsin-PPI exhibited a preservative effect,extending shelf life by three days in the 2 MIC treatment group.展开更多
基金supported by National Natural Science Foundation,China(Nos.52261135632,U21A20284)Natural Science Foundation of Henan,China(No.232300421080)+3 种基金Program for Innovative Team(in Science and Technology)in University of Henan Province,China(No.24IRTSTHN006)Henan Distinguished Foreign Scientists Workgroup in Electrochemical Energy Storage,China(No.GZS2015013)Key Scientific Research Programs in Universities of Henan Province,China-Special Projects for Basic Research(No.23ZX008)Cultivation Project of Tuoxin Team in Henan University of Technology,China(No.2024TXTD11)。
文摘Hard carbon(HC)is a promising anode candidate for sodium-ion batteries(SIBs),yet its application is plagued by unstable interfaces and poor long-term cyclability.Herein,we develop a facile solvent evaporation strategy to synthesize ultrathin Al_(2)O_(3)-coated biomass-derived HC(GSC-Al_(2)O_(3)-3%).The conformal Al_(2)O_(3)layer passivates defects and micropores,suppresses side reactions,and promotes the formation of a robust organic-inorganic hybrid solid electrolyte interphase.Comprehensive characterizations,including in situ X-ray diffraction,ex situ Raman spectra,X-ray photoelectron spectroscopy,time of flight secondary ion mass spectrometry,solid-state 27Al nuclear magnetic resonance,and atomic force microscope modulus mapping,demonstrate that Al_(2)O_(3)actively participates in SEI reconstruction,enhancing the chemical and mechanical stability.Electrochemical tests reveal that the optimized GSC-Al_(2)O_(3)-3%anode delivers 91%capacity retention after 1000 cycles at 1.0 A g^(-1),and possesses excellent wide-temperature tolerance(149.3 mAh g^(-1)at-30℃and 286.8 mAh g^(-1)at 60℃).Mechanistic studies confirm a synergistic Na+storage process involving"adsorption-intercalation-pore filling,"while density functional theory calculations and electrostatic potential mapping reveal that Al_(2)O_(3)coating regulates interfacial charge distribution and reduces Na+migration barriers.A full cell paired with a NaNi_(0.5)Fe_(0.5)MnO_(4)cathode exhibits a high initial capacity of 395.7 mAh g^(-1)and outstanding cycling stability(200 cycles).This work provides fundamental mechanistic insights into interfacial engineering of HC and establishes a cost-effective,scalable route for the next generation highperformance SIBs.
基金We acknowledge support from the National Natural Science Foundation of China(Nos.52271006,22173047)the Fundamental Research Funds for the Central Universities(Nos.30922010716,30920041116,0920021159,and 30919011405).
文摘Searching for single-phase solid solutions(SPSSs)in high-entropy alloys(HEAs)is a prerequisite for the intentional design and manipulation of microstructures of alloys in vast composition space.However,to date,reported SPSS HEAs are still rare due to the lack of reliable guiding principles for the synthesis of new SPSS HEAs.Here,we demonstrate an ensemble machine-learning method capable of discovering SPSS HEAs by directly predicting quinary phase diagrams based only on atomic composition.A total of 2198 experimental structure data are extracted from as-sputtered quinary HEAs in the literature and used to train a random forest classifier(termed AS-RF)utilizing bagging,achieving a prediction accuracy of 94.6%compared with experimental results.The AS-RF model is then utilized to predict 224 quinary phase diagrams including∼32,000 SPSS HEAs in Cr-Co-Fe-Ni-Mn-Cu-Al composition space.The extrapolation capability of the AS-RF model is then validated by performing first-principle calculations using density functional theory as a benchmark for the predicted phase transition of newly predicted HEAs.Finally,interpretation of the AS-RF model weighting of the input parameters also sheds light on the driving forces behind HEA formation in sputtered systems with the main contributors being:valance electron concentration,work function,atomic radius difference and elementary symmetries.
基金financially supported by the National Natural Science Foundation of China(Nos.22173047 and 51931003)the Natural Science Foundation of Jiangsu Province(No.BK20211198)+1 种基金the Sino-German Mobility Program of the Sino-German Center for Research Promotion(Grant M-0147)the Fundamental Research Funds for the Central Universities(Nos.30920041116,30919011254,and 30919011405).
文摘We present the High-Throughput Computing and Statistical Analysis(HCSA)scheme,which efficiently and accurately predicts the stacking fault energies(SFEs)of multi-principal element alloys(MPEAs).Our approach estimates the SFE of a single complex supercell by averaging numerous SFEs from small supercells,resulting in superior accuracy compared to traditional density functional theory(DFT)calculations.To validate our scheme,we applied it to NiFe and Ni_(10)Co_(60)Cr_(25)W_(5)alloys,achieving an SFE error of only 11%,in contrast to the 45%error obtained from traditional DFT calculations for NiFe.We observed a strong correlation between the average SFEs of samples with the same valence electron concentration as that of the experimental data.Our scheme provides an efficient and reliable tool for predicting SFEs in MPEAs and holds the potential to significantly accelerate materials design and discovery processes.
基金the National Natural Science Foundation of China(No.41630317)the National Key Research and Development Program of China(No.2017YFC0602405).
文摘Magnetotelluric(MT)inversion is an illposed problem and the standard way to address it is through regularization,by adding a stabilizing functional to the data objective functional in order to obtain a stable solution.The traditional stabilizing functionals,in which a low-order differential operator is used,yield a smooth solution that may not be appropriate when anomalies occur in block patterns.In some cases the focused imaging of a sharp electrical boundary is necessary.Even though various experiments have used stabilizing functionals that are suitable to obtain a clear and sharp boundary,such as the minimum support(MS)and the minimum gradient support(MGS)functionals,there are still some limitations in practice.In this paper,the minimum support gradient(MSG)is proposed as the stabilizing functional.Under the uniform regularization framework,a regularized inversion with a variety of stabilizing functionals is performed and the inversion results are compared.This study shows that MSG inversion can not only obtain a clearly focused inversion but also a quite stable and robust one.
基金financially supported by the National Natural Science Foundation of China(Grant No.42372150)Provincial University Basic Scientific Research Operating Cost Projects(No.2023RCZX-02).
文摘With continued exploration and the increased need for energy resources,deep reservoirs have gradually become the main target of oil and gas exploration in recent years.The Lower Wuerhe Formation on the northern slope of the Central Depression of the Junggar Basin has a highquality,deep,glutenite(coarse-grained clastic)reservoir at depths greater than 4500 m.However,its genetic mechanism remains unclear.Here,we improve our understanding of the origin of this deep reservoir by performing comprehensive investigations via thin section analysis,field emission scanning electron microscopy,electron probe analysis,X-ray diffraction analysis,and whole-rock carbon and oxygen isotope analysis.The results reveal that the deep reservoir lithology within the study area comprises primarily gray-white gravelly gritstone and conglomerate.Zeolite cement is predominant,and secondary dissolution pores are the primary type of reservoir space in deep reservoirs.The Lower Wuerhe Formation has experienced significant compaction in the study area.Debris flow microfacies serve as the prevailing sedimentary microfacies containing substantial amounts of laumontite.The effect of dissolution of organic acids on laumontite is pivotal in the formation of high-quality deep reservoirs in the study area.These findings serve as valuable references for the genesis of deep zeolite-rich reservoirs in the Central Depression of the Junggar Basin and other areas worldwide.
基金supported by the National Natural Science Foundation of China(32272325)Tianjin Science and Technology Program(23JCZDJC00560).
文摘Plant-derived peptides with antimicrobial bioactivity offer advantages,including a broad activity spectrum,high potency,and enhanced safety.This study prepared four antimicrobial peptides(AMPs)from pea isolate protein(PPI)using four enzymes with distinct cleavage sites,and their antimicrobial activities compared.The four AMPs,namely Alcalase-PPI,Papain-PPI,Neutrase-PPI and Trypsin-PPI,all demonstrated antimicrobial activity.Among them,Trypsin-PPI displayed the highest inhibitory effect against Escherichia coli(E.coli),Staphylococcus aureus(S.aureus)and Salmonella typhimurium(S.typhimurium).At 1 MIC(Minimum Inhibitory Concentration)concentration,the inhibition diameters(mm)were 13.24,13.52,and 12.65,respectively.The superior antimicrobial capacity of Trypsin-PPI may be attributed to its higher content of alkaline amino acids(22.45%)and small molecular peptides(43.89%).Furthermore,enzymatic hydrolysis led to the unfolding of the secondary structure of PPI,exposing more active peptide groups.Theα-helix content of the four AMPs increased,with Trypsin-PPI showing an increase from 13.01%to 19.82%.Mechanistic assays revealed that AMPs exert their antimicrobial effects by inducing inactivation and causing leakage of cellular contents through cell membrane disruption.Additionally,AMPs inhibit DNA replication,thereby suppressing bacterial growth and reproduction.The AMPs also reduced the proliferation rates of E.coli,S.aureus,and S.typhimurium.Furthermore,AMPs disrupted both inner and outer cellular membranes,affecting membrane permeability and causing bacterial death.Trypsin-PPI was identified and speculated to be KCHYFCHYTRSQ with antimicrobial activity.In a preservation experiment involving chilled pork,Trypsin-PPI exhibited a preservative effect,extending shelf life by three days in the 2 MIC treatment group.
