Existing quantitative trait locus(QTL)mapping had low efficiency in identifying small-effect and closely linked QTL-by-environment interactions(QEIs)in recombinant inbred lines(RILs),especially in the era of global cl...Existing quantitative trait locus(QTL)mapping had low efficiency in identifying small-effect and closely linked QTL-by-environment interactions(QEIs)in recombinant inbred lines(RILs),especially in the era of global climate change.To address this challenge,here we integrate the compressed variance component mixed model with our GCIM to propose 3vGCIM for identifying QEIs in RILs,and extend 3vGCIM-random to 3vGCIM-fixed.3vGCIM integrates genome-wide scanning with machine learning,significantly improving power.In the mixed full model,we consider all possible effects and control for all possible polygenic backgrounds.In simulation studies,3vGCIM exhibits higher power(∼92.00%),higher accuracy of the estimates for QTL position(∼1.900 cM2)and effect(∼0.050),and lower false positive rate(∼0.48‰)and false negative rate(<8.10%)in three environments of 300 RILs each than ICIM(47.57%;3.607 cM2,0.583;2.81‰;52.43%)and MCIM(60.30%;5.279 cM2,0.274;2.17‰;39.70%).In the real data analysis of rice yield-related traits in 240 RILs,3vGCIM mines more known genes(57–60)and known gene-by-environment interactions(GEIs)(14–19)and candidate GEIs(21–23)than ICIM(27,2,and 7),and MCIM(21,1,and 3),especially in small-effect and linked QTLs and QEIs.This makes 3vGCIM a powerful and sensitive tool for QTL mapping and molecular QTL mapping.展开更多
Cubic-shaped magnetic particles subjected to a dimensionless uniaxial anisotropy(Q=0.1)aligned with one of the crystallographic axes provide an ideal system for investigating magnetic equilibrium states.In this system...Cubic-shaped magnetic particles subjected to a dimensionless uniaxial anisotropy(Q=0.1)aligned with one of the crystallographic axes provide an ideal system for investigating magnetic equilibrium states.In this system,three fundamental magnetization configurations are identified:(i)the flower state,(ii)the twisted flower state,and(iii)the vortex state.This problem corresponds to standard problem No.3 proposed by the NIST Micromagnetics Modeling Group,widely adopted as a benchmark for validating computational micromagnetics methods.In this work,we approach the problem using a computational method based on direct dipolar interactions,in contrast to conventional techniques that typically compute the demagnetizing field via finite difference-based fast Fourier transform(FFT)methods,tensor grid approaches,or finite element formulations.Our results are compared with established literature data,focusing on the dimensionless parameterλ=L/l_(ex),where L is the cube edge length and l_(ex)is the exchange length of the material.To analyze equilibrium state transitions,we systematically varied the size L as a function of the simulation cell number N and intercellular spacing a,determining the criticalλvalue associated with configuration changes.Our simulations reveal that the transition between the twisted flower and vortex states occurs atλ≈8.45,consistent with values reported in the literature,validating our code(Grupo de Física da Matéeria Condensada-UFJF),and shows that this standard problem can be resolved using only interaction dipolar of a direct way without the need for sophisticated additional calculations.展开更多
Metal-support interaction(MSI) is crucial for fine-tuning the active-site structure of supported catalysts and enhancing performance.Here,we present an ammonia-directed reactive gas-metal-support interaction(RGMSI),in...Metal-support interaction(MSI) is crucial for fine-tuning the active-site structure of supported catalysts and enhancing performance.Here,we present an ammonia-directed reactive gas-metal-support interaction(RGMSI),in which NH_(3) reduces ZnO and assembles an anti-perovskite Ni_(3)ZnN structure with interstitial nitrogen,significantly boosting hydrogenation efficiency.Nitrogen incorporation expands the lattice parameter,increasing the(111) lattice spacing from 2.04Å in Ni to 2.18Å in Ni_(3)ZnN,with an extended Ni-Ni interatomic distance from 2.49Å to 2.65Å.Additionally,Ni-N coordination shifts the d-band center downward and induces electron deficiency in Ni via charge transfer.These modifications optimize reactant adsorption on the tailored Ni_(3)ZnN structure compared to Ni,leading to a remarkable increase in 1,3-butadiene hydrogenation selectivity from 30.0 % to 92.9 %,along with an enhanced TOF from 0.067 s^(-1) to 0.079 s^(-1).These findings highlight RGMSI as a versatile and effective strategy for designing supported metal catalysts,offering new insights into selective hydrogenation catalysis.展开更多
The 3CL protease, a highly conserved enzyme in the coronavirus, plays a crucial role in the viral life cycle by facilitating viral replication through precise cleavage of polyproteins. Beyond its proteolytic function,...The 3CL protease, a highly conserved enzyme in the coronavirus, plays a crucial role in the viral life cycle by facilitating viral replication through precise cleavage of polyproteins. Beyond its proteolytic function, the 3CL protease also engages in intricate interactions with host cell proteins involved in critical cellular processes such as transcription, translation, and nuclear-cytoplasmic transport, effectively hijacking cellular machinery to promote viral replication. Additionally, it disrupts innate immune signaling pathways, suppresses interferon activity and cleaves antiviral proteins. Furthermore, it modulates host cell death pathways including pyroptosis and apoptosis, interferes with autophagy and inhibits stress granule formation to maintain viral infection and exacerbate viral pathogenesis. This review highlights the molecular mechanisms by which the 3CL protease orchestrates virus-host interactions, emphasizing its central role in coronavirus pathogenesis and highlighting potential therapeutic targets for future interventions.展开更多
A γ-TiAl alloy with nominal composition of Ti-47%Al（molar fraction） was directionally solidified in an alumina mould with an Y2O3 protective coating.The effects of processing parameters（melting temperature and int...A γ-TiAl alloy with nominal composition of Ti-47%Al（molar fraction） was directionally solidified in an alumina mould with an Y2O3 protective coating.The effects of processing parameters（melting temperature and interaction time） on the metal-coating interface,microstructure and chemical composition of the alloy were evaluated.The result shows that the Y2O3 protective coating exhibits an effective barrier capability to avoid direct contact between the mould base material and the TiAl melt,although the Y2O3 coating is found to suffer some erosion and be slightly dissolved by the molten TiAl due to the coating-metal interactions.The directionally solidified alloys were contaminated with Y and O,and Y2O3 inclusions were dispersed in the metal matrix.The reason for this metal contamination is the Y2O3 coating dissolution by the TiAl melt.One mode of the interaction between Y2O3 and the TiAl melt is dissolution of yttrium and atomic oxygen in the melt by reaction Y2O3（s）=2Y（in TiAl melt）＋3O（in TiAl melt）.Both the extent of alloy contamination and the volume fractions of Y2O3 inclusions depend on the melting temperature and the interaction time.展开更多
With the help of a modified mapping method and a new mapping method, we re-study the （3＋1）-dimensional Burgers equation, and derive two families of variable separation solutions. By selecting appropriate functions ...With the help of a modified mapping method and a new mapping method, we re-study the （3＋1）-dimensional Burgers equation, and derive two families of variable separation solutions. By selecting appropriate functions in the variable separation solution, we discuss the interaction behaviors among taper-like, plateau-type rings, and rectangle-type embed-solitons in the periodic wave background. All the interaction behaviors are completely elastic, and no phase shift appears after interaction.展开更多
The mechanical properties and microstructures of Al_(2)O_(3)whiskers and graphene nano-platelets(GNPs)co-reinforced Cu-matrix composites were studied.Cu-matrix composites with a variation of GNPs amount were fabricate...The mechanical properties and microstructures of Al_(2)O_(3)whiskers and graphene nano-platelets(GNPs)co-reinforced Cu-matrix composites were studied.Cu-matrix composites with a variation of GNPs amount were fabricated by mechanical alloying followed by vacuum hot-pressing sintering and hot isostatic pressing.The Cu-matrix composite with 0.5 wt.%GNPs(GNPs-0.5)suggests a good interfacial bonding of both Cu/C and Cu/Al_(2)O_(3)interfaces.Both the hardness and compressive strength of Cu-matrix composites show a consistent tendency that firstly increases to a critical value and then decreases with increasing GNPs amount.It is suggested that the most possible strengthening mechanisms of both GNPs and Al_(2)O_(3)whisker working in the Cu-matrix composites involve energy dissipating and load transfer,as well as grain refinements for GNPs.The synergetic effect of GNPs and Al_(2)O_(3)whiskers is highlighted that the embedded GNPs would hinder the crack path generated at the Al_(2)O_(3)/Cu interface and enhance the already outstanding strengthening effect that Al_(2)O_(3)whiskers provide.展开更多
In this paper, a 3D time domain technique is adopted to calculate the coupled hydrodynamic interaction between two bodies without flare in waves. For verifying the code, two same cylinders are selected to calculate co...In this paper, a 3D time domain technique is adopted to calculate the coupled hydrodynamic interaction between two bodies without flare in waves. For verifying the code, two same cylinders are selected to calculate coupled hydrodynamic effects by comparison with the results obtained by 3D frequency method which has been proved to be efficient for solving such problems. In order to improve efficiency of calculation, the effect of history time has been discussed, and an improved method is presented. Moreover, the effect of lateral separation distance is also discussed in detail. The technique developed here may serve as a more rigorous tool to analyze the related transient problems of two ships doing underway replenishment in waves.展开更多
In this work,we fabricated three kinds of Ag/Fe2O3 model catalysts with different morphologies to study the interfacial interactions between Ag and Fe2O3,and how they affected the catalytic activity in hydrogenation o...In this work,we fabricated three kinds of Ag/Fe2O3 model catalysts with different morphologies to study the interfacial interactions between Ag and Fe2O3,and how they affected the catalytic activity in hydrogenation of p-nitrophenol was explored.The hydrothermal method was used to synthesize the metal oxide supported silver catalyst,with various morphologies including nanoplates(NPs),nanospheres(NSs),and nanocubes(NCs).The crystal structure,morphology and surface elements of the composite were investigated by various measurements,such as X-ray diffraction(XRD),scanning electron microscopy(SEM),transmission electron microscopy(TEM)and X-ray photoelectron spectroscopy(XPS).The catalytic activity was also evaluated by the reduction of p-nitrophenol to p-aminophenol.It was found that the activities of the above catalysts varied with the morphology of the support.Among them,Ag/Fe2O3 NPs promoted the highest performance,Ag/Fe2O3 NSs were slightly inferior,and Ag/Fe2O3 NCs were the worst.At last,we ascribed the remarkable activity of Ag/Fe2O3 NPs to the strong metal-support interactions between Ag and Fe2O3.展开更多
Accurate description of potential energy curves driven by nonbonded interactions remains a great challenge for pure density functional approximations(DFAs).It is because the Rdecay behavior of dispersion cannot be int...Accurate description of potential energy curves driven by nonbonded interactions remains a great challenge for pure density functional approximations(DFAs).It is because the Rdecay behavior of dispersion cannot be intrinsically captured by the(semi)-local ingredients and the exact-exchange used in the popular hybrid DFAs.Overemphasizing the accuracy on the equilibrium region for the functional construction would likely deteriorate the overall performance on the other regions of potential energy surfaces.In consequence,the empirical dispersion correction becomes the standard component in DFAs to treat the non-bonded interactions.In this Letter,we demonstrate that without the use of empirical dispersion correction,doubly hybrid approximations,in particular two recently proposed rev XYG3 and XYG7 functionals,hold the promise to have a balanced description of non-bonded interactions on the whole potential energy curves for several prototypes ofπ-π,CH/π,and SH/πinteractions.The error of rev XYG3 and XYG7 for non-bonded interactions is around 0.1 kcal/mol,and their potential energy curves almost coincide with the accurate CCSD(T)/CBS curves.展开更多
Tuning metal-support interactions(MSIs)is an important strategy in heterogeneous catalysis to realize the desirable metal dispersion and redox ability of metal catalysts.Herein,we use pre-reduced Co_(3)O_(4)nanowires(...Tuning metal-support interactions(MSIs)is an important strategy in heterogeneous catalysis to realize the desirable metal dispersion and redox ability of metal catalysts.Herein,we use pre-reduced Co_(3)O_(4)nanowires(Co-NWs)in situ grown on monolithic Ni foam substrates to support Ag catalysts(Ag/Co-NW-R)for soot combustion.The macroporous structure of Ni foam with crossed Co_(3)O_(4)nanowires remarkably increases the soot-catalyst contact effi ciency.Our characterization results demonstrate that Ag species exist as Ag 0 because of the equation Ag^(+)+Co^(2+)=Ag^(0)+Co^(3+),and the pre-reduction treatment enhances interactions between Ag and Co_(3)O_(4).The number of active oxygen species on the Ag-loaded catalysts is approximately twice that on the supports,demonstrating the signifi cant role of Ag sites in generating active oxygen species.Additionally,the strengthened MSI on Ag/Co-NW-R further improves this number by increasing metal dispersion and the intrinsic activity determined by the turnover frequency of these oxygen species for soot oxidation compared with the catalyst without pre-reduction of Co-NW(Ag/Co-NW).In addition to high activity,Ag/Co-NW-R exhibits high catalytic stability and water resistance.The strategy used in this work might be applicable in related catalytic systems.展开更多
^1H and ^13C NMR chemical shifts were determined to investigate the interactions of acetone with a room temperature ionic liquid 1-hexyl-3- methylimidazolium bromide [C6mim]Br at various mole fractions. Changes in che...^1H and ^13C NMR chemical shifts were determined to investigate the interactions of acetone with a room temperature ionic liquid 1-hexyl-3- methylimidazolium bromide [C6mim]Br at various mole fractions. Changes in chemical shifts of hydrogen nuclei and of carbon nuclei with the acetone concentration indicated the formation of hydrogen bond between anion of the ionic liquid and methyl protons of acetone. The NMR results were in good agreement with the ab initio computational results.展开更多
Supported metal oxide catalysts have garnered significantattention in oxidative dehydrogenation(ODH)due to their tunable metal-support interactions.The pentacoordinate Al^(3+)(Al_(V)^(3+))in γ-Al_(2)O_(3)supports pla...Supported metal oxide catalysts have garnered significantattention in oxidative dehydrogenation(ODH)due to their tunable metal-support interactions.The pentacoordinate Al^(3+)(Al_(V)^(3+))in γ-Al_(2)O_(3)supports plays a pivotal role in modulating metal-support interaction.This study investigates oxalic acid(OA)pretreatment as a defect engineering strategy to enhance the catalytic performance of CeO_(2)/γ-Al_(2)O_(3)in cyclohexane ODH.Through integrated characterization(XRD,27Al MAS NMR,H_(2)-TPR,TPRO,MS,XPS)and catalytic testing,we demonstrate that optimal OA treatment(1:10 ratio)eliminates 100%of surface Al_(V)^(3+)defects while enhancing CeO_(2)crystallinity and interfacial oxygen mobility.The removal of Al_(V)^(3+)species restructures metal-support interaction,accelerating interfacial oxygen mobility.In oxidation dehydrogenation of cyclohexane,the modified CeO_(2)/γ-Al_(2)O_(3)achieves 29%of cyclohexane conversion with stable selectivity of 49%cyclohexene.These findingsprovide an initial framework for designing redox-active catalysts via targeted support modificationin CeO_(2)/γ-Al_(2)O_(3)systems,emphasizing the relationship between metal-support interaction and oxygen mobility.展开更多
In the context of the prevalent winter air quality issues in China marked by declining PM_(2.5)and rising O_(3),this study employed amodified WRF-Chem model to examine the aerosol radiation interaction(ARI),heterogene...In the context of the prevalent winter air quality issues in China marked by declining PM_(2.5)and rising O_(3),this study employed amodified WRF-Chem model to examine the aerosol radiation interaction(ARI),heterogeneous chemistry(AHC),and their combined impact(ALL)on the variations in O_(3)and PM_(2.5)during the 2014–2020 in eastern China.Our analysis confirmed that ARI curtailed O_(3)while elevating PM_(2.5).AHC reduced O_(3)through heterogeneous absorption of NOx and hydroxideswhile notably fostering fine-grained sulfate,resulting in a PM_(2.5)increase.Emission reductions mitigated the inhibitory impact of ARI on meteorological fields and photolysis rates.Emission reduction individually without aerosol feedback led to a 5.43 ppb O_(3)increase and a 22.89μg/m^(3)PM_(2.5)decrease.ARI and AHC amplified the emission-reduction-induced(ERI)O_(3)rise by 1.83 and 0.31 ppb,respectively.The response of ARI to emission diminution brought about a modest PM_(2.5)increase of 0.31μg/m^(3).Conversely,AHC,acting as the primary contributor,caused a noteworthy PM_(2.5)decrease of 4.60μg/m^(3).As efforts concentrate on reducing PM_(2.5),the promotion of ARI on PM_(2.5)counterbalanced the efficacy of emission reduction and the AHC-induced strengthening of PM_(2.5)decrease.The ALL magnified the ERI O_(3)increase by 38.9%and PM_(2.5)decrease by 18.7%.Sensitivity experiments with different degrees of emission reduction demonstrated a consistent linear relationship between the ALL-induced enhancement of O_(3)increase and PM_(2.5)decrease to the ERI PM_(2.5)decline.Our investigation revealed the complex connection between emissions and aerosol feedback in influencing air quality.展开更多
The study of ligand-receptor interactions is of great significance in food flavor perception.In this study,a computer simulation method was used to investigate the mechanism of interaction between umami peptides and T...The study of ligand-receptor interactions is of great significance in food flavor perception.In this study,a computer simulation method was used to investigate the mechanism of interaction between umami peptides and T1R1/T1R3-Venus-flytrap domain(VFT)receptor.The binding site,conformational changes,and binding free energy between umami peptides and T1R1/T1R3-VFT were analyzed through molecular modeling,molecular docking,and molecular dynamics simulations.The receptor model constructed using AlphaFold2 has the best rationality.The molecular docking results showed that umami peptides primarily bound to T1R1-VFT through hydrogen bonding,with key binding residues such as Thr149,Arg151,and Asp108.The binding of umami peptides led to a more stable complex system,and the positively charged amino acids contributed positively to the overall binding free energy.This study provides theoretical support for the development of a better understanding of the interaction between umami substances and the umami receptor.展开更多
Herein,an oxygen-doped porous g-C_(3)N_(4)photocatalyst modified with atomically dispersed Fe(Fe_(1)/OPCN)issuccessfully prepared and exhibits significant superiority in removing refractory sulfonic azo contaminants f...Herein,an oxygen-doped porous g-C_(3)N_(4)photocatalyst modified with atomically dispersed Fe(Fe_(1)/OPCN)issuccessfully prepared and exhibits significant superiority in removing refractory sulfonic azo contaminants fromwater via catalyst-contaminant interaction.The elimination performance of Fe_(1)/OPCN towards acid red 9,acidred 13 and amaranth containing similar azonaphthalene structure and increasing sulfonic acid groups increasesgradually.The amaranth degradation rate of Fe_(1)/OPCN is 17.7 and 6.1 times as that of homogeneous Fenton andOPCN,respectively.In addition,Fe_(1)/OPCN also has more outstanding removal activities towards other con-taminantswith sulfonic acid and azo groups alone.The considerable enhancement for removing sulfonic azocontaminants of Fe_(1)/OPCN is mainly ascribed to the following aspects:(1)The modified Fe could enhance theadsorption towards sulfonic azo compounds to accelerate the mass transfer,act as e^(-)acceptor to promoteinterfacial charge separation,and trigger the self-Fenton reaction to convert in-situ generated H_(2)O_(2)into·OH.(2)Fe(Ⅲ)could coordinate with-N=N-to form d-πconjugation,which could attract e^(-)transfer to attack-N=N-bond.Meanwhile,the inhibited charge recombination could release more free h^(þ)to oxidize sulfonicacid groups into SO4^(-)·.(3)Under the cooperation of abundant multiple active species(·O_(2)^(-),h^(þ),e^(-),·OH,SO4^(-)·)formed during the degradation reaction,sulfonic azo compounds could be completely mineralized into harmlesssmall molecules(CO_(2),H_(2)O,etc.)by means of-N=N-cleavage,hydroxyl substitution,and aromatic ringopening.This work offers a novel approach for effectively eliminating refractory sulfonic azo compounds fromwastewater.展开更多
基金supported by the National Natural Science Foundation of China(32270673 and 32470657).
文摘Existing quantitative trait locus(QTL)mapping had low efficiency in identifying small-effect and closely linked QTL-by-environment interactions(QEIs)in recombinant inbred lines(RILs),especially in the era of global climate change.To address this challenge,here we integrate the compressed variance component mixed model with our GCIM to propose 3vGCIM for identifying QEIs in RILs,and extend 3vGCIM-random to 3vGCIM-fixed.3vGCIM integrates genome-wide scanning with machine learning,significantly improving power.In the mixed full model,we consider all possible effects and control for all possible polygenic backgrounds.In simulation studies,3vGCIM exhibits higher power(∼92.00%),higher accuracy of the estimates for QTL position(∼1.900 cM2)and effect(∼0.050),and lower false positive rate(∼0.48‰)and false negative rate(<8.10%)in three environments of 300 RILs each than ICIM(47.57%;3.607 cM2,0.583;2.81‰;52.43%)and MCIM(60.30%;5.279 cM2,0.274;2.17‰;39.70%).In the real data analysis of rice yield-related traits in 240 RILs,3vGCIM mines more known genes(57–60)and known gene-by-environment interactions(GEIs)(14–19)and candidate GEIs(21–23)than ICIM(27,2,and 7),and MCIM(21,1,and 3),especially in small-effect and linked QTLs and QEIs.This makes 3vGCIM a powerful and sensitive tool for QTL mapping and molecular QTL mapping.
基金CAPES,CNPq,and FAPEMIG(Brazilian Agencies)for their financial support。
文摘Cubic-shaped magnetic particles subjected to a dimensionless uniaxial anisotropy(Q=0.1)aligned with one of the crystallographic axes provide an ideal system for investigating magnetic equilibrium states.In this system,three fundamental magnetization configurations are identified:(i)the flower state,(ii)the twisted flower state,and(iii)the vortex state.This problem corresponds to standard problem No.3 proposed by the NIST Micromagnetics Modeling Group,widely adopted as a benchmark for validating computational micromagnetics methods.In this work,we approach the problem using a computational method based on direct dipolar interactions,in contrast to conventional techniques that typically compute the demagnetizing field via finite difference-based fast Fourier transform(FFT)methods,tensor grid approaches,or finite element formulations.Our results are compared with established literature data,focusing on the dimensionless parameterλ=L/l_(ex),where L is the cube edge length and l_(ex)is the exchange length of the material.To analyze equilibrium state transitions,we systematically varied the size L as a function of the simulation cell number N and intercellular spacing a,determining the criticalλvalue associated with configuration changes.Our simulations reveal that the transition between the twisted flower and vortex states occurs atλ≈8.45,consistent with values reported in the literature,validating our code(Grupo de Física da Matéeria Condensada-UFJF),and shows that this standard problem can be resolved using only interaction dipolar of a direct way without the need for sophisticated additional calculations.
基金the financial support provided by the National Natural Science Foundation of China (Nos.22072164,22472180,22002173)Energy Revolution S&T Program of Yulin Innovation Institute of Clean Energy (No.E411030705)+2 种基金Natural Science Foundation of Liaoning Province (No.2022-MS004)China Postdoctoral Science Foundation (No.2020M680999)the Research Fund of Shenyang National Laboratory for Materials Science。
文摘Metal-support interaction(MSI) is crucial for fine-tuning the active-site structure of supported catalysts and enhancing performance.Here,we present an ammonia-directed reactive gas-metal-support interaction(RGMSI),in which NH_(3) reduces ZnO and assembles an anti-perovskite Ni_(3)ZnN structure with interstitial nitrogen,significantly boosting hydrogenation efficiency.Nitrogen incorporation expands the lattice parameter,increasing the(111) lattice spacing from 2.04Å in Ni to 2.18Å in Ni_(3)ZnN,with an extended Ni-Ni interatomic distance from 2.49Å to 2.65Å.Additionally,Ni-N coordination shifts the d-band center downward and induces electron deficiency in Ni via charge transfer.These modifications optimize reactant adsorption on the tailored Ni_(3)ZnN structure compared to Ni,leading to a remarkable increase in 1,3-butadiene hydrogenation selectivity from 30.0 % to 92.9 %,along with an enhanced TOF from 0.067 s^(-1) to 0.079 s^(-1).These findings highlight RGMSI as a versatile and effective strategy for designing supported metal catalysts,offering new insights into selective hydrogenation catalysis.
基金supported by the National Natural Science Foundation of China(grant no.82370015).
文摘The 3CL protease, a highly conserved enzyme in the coronavirus, plays a crucial role in the viral life cycle by facilitating viral replication through precise cleavage of polyproteins. Beyond its proteolytic function, the 3CL protease also engages in intricate interactions with host cell proteins involved in critical cellular processes such as transcription, translation, and nuclear-cytoplasmic transport, effectively hijacking cellular machinery to promote viral replication. Additionally, it disrupts innate immune signaling pathways, suppresses interferon activity and cleaves antiviral proteins. Furthermore, it modulates host cell death pathways including pyroptosis and apoptosis, interferes with autophagy and inhibits stress granule formation to maintain viral infection and exacerbate viral pathogenesis. This review highlights the molecular mechanisms by which the 3CL protease orchestrates virus-host interactions, emphasizing its central role in coronavirus pathogenesis and highlighting potential therapeutic targets for future interventions.
文摘A γ-TiAl alloy with nominal composition of Ti-47%Al（molar fraction） was directionally solidified in an alumina mould with an Y2O3 protective coating.The effects of processing parameters（melting temperature and interaction time） on the metal-coating interface,microstructure and chemical composition of the alloy were evaluated.The result shows that the Y2O3 protective coating exhibits an effective barrier capability to avoid direct contact between the mould base material and the TiAl melt,although the Y2O3 coating is found to suffer some erosion and be slightly dissolved by the molten TiAl due to the coating-metal interactions.The directionally solidified alloys were contaminated with Y and O,and Y2O3 inclusions were dispersed in the metal matrix.The reason for this metal contamination is the Y2O3 coating dissolution by the TiAl melt.One mode of the interaction between Y2O3 and the TiAl melt is dissolution of yttrium and atomic oxygen in the melt by reaction Y2O3（s）=2Y（in TiAl melt）＋3O（in TiAl melt）.Both the extent of alloy contamination and the volume fractions of Y2O3 inclusions depend on the melting temperature and the interaction time.
基金Project supported by the National Natural Science Foundation of China (Grant No. 11005092)the Undergraduate Scientific and Technological Innovation Project of Zhejiang Province of China (Grant No. 2012R412018)the Undergraduate Innovative Base Program of Zhejiang A & F University
文摘With the help of a modified mapping method and a new mapping method, we re-study the （3＋1）-dimensional Burgers equation, and derive two families of variable separation solutions. By selecting appropriate functions in the variable separation solution, we discuss the interaction behaviors among taper-like, plateau-type rings, and rectangle-type embed-solitons in the periodic wave background. All the interaction behaviors are completely elastic, and no phase shift appears after interaction.
基金the financial supports from the National Natural Science Foundation of China (No. 52101183)China Postdoctoral Science Foundation (Nos. 2017M623054, 2018T110993)
文摘The mechanical properties and microstructures of Al_(2)O_(3)whiskers and graphene nano-platelets(GNPs)co-reinforced Cu-matrix composites were studied.Cu-matrix composites with a variation of GNPs amount were fabricated by mechanical alloying followed by vacuum hot-pressing sintering and hot isostatic pressing.The Cu-matrix composite with 0.5 wt.%GNPs(GNPs-0.5)suggests a good interfacial bonding of both Cu/C and Cu/Al_(2)O_(3)interfaces.Both the hardness and compressive strength of Cu-matrix composites show a consistent tendency that firstly increases to a critical value and then decreases with increasing GNPs amount.It is suggested that the most possible strengthening mechanisms of both GNPs and Al_(2)O_(3)whisker working in the Cu-matrix composites involve energy dissipating and load transfer,as well as grain refinements for GNPs.The synergetic effect of GNPs and Al_(2)O_(3)whiskers is highlighted that the embedded GNPs would hinder the crack path generated at the Al_(2)O_(3)/Cu interface and enhance the already outstanding strengthening effect that Al_(2)O_(3)whiskers provide.
文摘In this paper, a 3D time domain technique is adopted to calculate the coupled hydrodynamic interaction between two bodies without flare in waves. For verifying the code, two same cylinders are selected to calculate coupled hydrodynamic effects by comparison with the results obtained by 3D frequency method which has been proved to be efficient for solving such problems. In order to improve efficiency of calculation, the effect of history time has been discussed, and an improved method is presented. Moreover, the effect of lateral separation distance is also discussed in detail. The technique developed here may serve as a more rigorous tool to analyze the related transient problems of two ships doing underway replenishment in waves.
基金financially supported by the 111 Project of the Ministry of Science and Technology of China(No.B17019)Talent Project of Southwest University of the Ministry of Education of China(No.SWU115034)。
文摘In this work,we fabricated three kinds of Ag/Fe2O3 model catalysts with different morphologies to study the interfacial interactions between Ag and Fe2O3,and how they affected the catalytic activity in hydrogenation of p-nitrophenol was explored.The hydrothermal method was used to synthesize the metal oxide supported silver catalyst,with various morphologies including nanoplates(NPs),nanospheres(NSs),and nanocubes(NCs).The crystal structure,morphology and surface elements of the composite were investigated by various measurements,such as X-ray diffraction(XRD),scanning electron microscopy(SEM),transmission electron microscopy(TEM)and X-ray photoelectron spectroscopy(XPS).The catalytic activity was also evaluated by the reduction of p-nitrophenol to p-aminophenol.It was found that the activities of the above catalysts varied with the morphology of the support.Among them,Ag/Fe2O3 NPs promoted the highest performance,Ag/Fe2O3 NSs were slightly inferior,and Ag/Fe2O3 NCs were the worst.At last,we ascribed the remarkable activity of Ag/Fe2O3 NPs to the strong metal-support interactions between Ag and Fe2O3.
基金supported by the National Natural Science Foundation of China(No.21973015,No.22125301,No.91427301)the Science Challenge Project(TZ2018004)+1 种基金Innovative Research Team of High-Level Local universities in Shanghaia Key Laboratory Program of the Education Commission of Shanghai Municipality(ZDSYS14005)。
文摘Accurate description of potential energy curves driven by nonbonded interactions remains a great challenge for pure density functional approximations(DFAs).It is because the Rdecay behavior of dispersion cannot be intrinsically captured by the(semi)-local ingredients and the exact-exchange used in the popular hybrid DFAs.Overemphasizing the accuracy on the equilibrium region for the functional construction would likely deteriorate the overall performance on the other regions of potential energy surfaces.In consequence,the empirical dispersion correction becomes the standard component in DFAs to treat the non-bonded interactions.In this Letter,we demonstrate that without the use of empirical dispersion correction,doubly hybrid approximations,in particular two recently proposed rev XYG3 and XYG7 functionals,hold the promise to have a balanced description of non-bonded interactions on the whole potential energy curves for several prototypes ofπ-π,CH/π,and SH/πinteractions.The error of rev XYG3 and XYG7 for non-bonded interactions is around 0.1 kcal/mol,and their potential energy curves almost coincide with the accurate CCSD(T)/CBS curves.
基金supported by the National Natu-ral Science Foundation of China(Nos.21878213,21808211)the open foundation of the State Key Laboratory of Chemical Engineer-ing(SKL-ChE-20B01)Authors are also grateful to the Program of Introducing Talents of Disciplines to China Universities(BP0618007).
文摘Tuning metal-support interactions(MSIs)is an important strategy in heterogeneous catalysis to realize the desirable metal dispersion and redox ability of metal catalysts.Herein,we use pre-reduced Co_(3)O_(4)nanowires(Co-NWs)in situ grown on monolithic Ni foam substrates to support Ag catalysts(Ag/Co-NW-R)for soot combustion.The macroporous structure of Ni foam with crossed Co_(3)O_(4)nanowires remarkably increases the soot-catalyst contact effi ciency.Our characterization results demonstrate that Ag species exist as Ag 0 because of the equation Ag^(+)+Co^(2+)=Ag^(0)+Co^(3+),and the pre-reduction treatment enhances interactions between Ag and Co_(3)O_(4).The number of active oxygen species on the Ag-loaded catalysts is approximately twice that on the supports,demonstrating the signifi cant role of Ag sites in generating active oxygen species.Additionally,the strengthened MSI on Ag/Co-NW-R further improves this number by increasing metal dispersion and the intrinsic activity determined by the turnover frequency of these oxygen species for soot oxidation compared with the catalyst without pre-reduction of Co-NW(Ag/Co-NW).In addition to high activity,Ag/Co-NW-R exhibits high catalytic stability and water resistance.The strategy used in this work might be applicable in related catalytic systems.
基金Ⅴ. ACKN0WLEDGMENTS This work was supported Science Foundation of China by the National Natural （No.20273019）.
文摘^1H and ^13C NMR chemical shifts were determined to investigate the interactions of acetone with a room temperature ionic liquid 1-hexyl-3- methylimidazolium bromide [C6mim]Br at various mole fractions. Changes in chemical shifts of hydrogen nuclei and of carbon nuclei with the acetone concentration indicated the formation of hydrogen bond between anion of the ionic liquid and methyl protons of acetone. The NMR results were in good agreement with the ab initio computational results.
基金support from Zhejiang Provincial Natural Science Foundation of China(LZ23B060001).
文摘Supported metal oxide catalysts have garnered significantattention in oxidative dehydrogenation(ODH)due to their tunable metal-support interactions.The pentacoordinate Al^(3+)(Al_(V)^(3+))in γ-Al_(2)O_(3)supports plays a pivotal role in modulating metal-support interaction.This study investigates oxalic acid(OA)pretreatment as a defect engineering strategy to enhance the catalytic performance of CeO_(2)/γ-Al_(2)O_(3)in cyclohexane ODH.Through integrated characterization(XRD,27Al MAS NMR,H_(2)-TPR,TPRO,MS,XPS)and catalytic testing,we demonstrate that optimal OA treatment(1:10 ratio)eliminates 100%of surface Al_(V)^(3+)defects while enhancing CeO_(2)crystallinity and interfacial oxygen mobility.The removal of Al_(V)^(3+)species restructures metal-support interaction,accelerating interfacial oxygen mobility.In oxidation dehydrogenation of cyclohexane,the modified CeO_(2)/γ-Al_(2)O_(3)achieves 29%of cyclohexane conversion with stable selectivity of 49%cyclohexene.These findingsprovide an initial framework for designing redox-active catalysts via targeted support modificationin CeO_(2)/γ-Al_(2)O_(3)systems,emphasizing the relationship between metal-support interaction and oxygen mobility.
基金supported by the National Natural Science Foundation of China(No.42077192)the National Key Basic Research&Development Program of China(No.2020YFA0607802).
文摘In the context of the prevalent winter air quality issues in China marked by declining PM_(2.5)and rising O_(3),this study employed amodified WRF-Chem model to examine the aerosol radiation interaction(ARI),heterogeneous chemistry(AHC),and their combined impact(ALL)on the variations in O_(3)and PM_(2.5)during the 2014–2020 in eastern China.Our analysis confirmed that ARI curtailed O_(3)while elevating PM_(2.5).AHC reduced O_(3)through heterogeneous absorption of NOx and hydroxideswhile notably fostering fine-grained sulfate,resulting in a PM_(2.5)increase.Emission reductions mitigated the inhibitory impact of ARI on meteorological fields and photolysis rates.Emission reduction individually without aerosol feedback led to a 5.43 ppb O_(3)increase and a 22.89μg/m^(3)PM_(2.5)decrease.ARI and AHC amplified the emission-reduction-induced(ERI)O_(3)rise by 1.83 and 0.31 ppb,respectively.The response of ARI to emission diminution brought about a modest PM_(2.5)increase of 0.31μg/m^(3).Conversely,AHC,acting as the primary contributor,caused a noteworthy PM_(2.5)decrease of 4.60μg/m^(3).As efforts concentrate on reducing PM_(2.5),the promotion of ARI on PM_(2.5)counterbalanced the efficacy of emission reduction and the AHC-induced strengthening of PM_(2.5)decrease.The ALL magnified the ERI O_(3)increase by 38.9%and PM_(2.5)decrease by 18.7%.Sensitivity experiments with different degrees of emission reduction demonstrated a consistent linear relationship between the ALL-induced enhancement of O_(3)increase and PM_(2.5)decrease to the ERI PM_(2.5)decline.Our investigation revealed the complex connection between emissions and aerosol feedback in influencing air quality.
基金funded by the National Natural Science Foundation of China(32001824,31972198)supported by the Startup Fund for Young Faculty at SJTU(Shanghai Jiao Tong University)High Level Innovation Team and Distinguished Scholar Project of Guangxi Universities and Colleges(2020[6]).
文摘The study of ligand-receptor interactions is of great significance in food flavor perception.In this study,a computer simulation method was used to investigate the mechanism of interaction between umami peptides and T1R1/T1R3-Venus-flytrap domain(VFT)receptor.The binding site,conformational changes,and binding free energy between umami peptides and T1R1/T1R3-VFT were analyzed through molecular modeling,molecular docking,and molecular dynamics simulations.The receptor model constructed using AlphaFold2 has the best rationality.The molecular docking results showed that umami peptides primarily bound to T1R1-VFT through hydrogen bonding,with key binding residues such as Thr149,Arg151,and Asp108.The binding of umami peptides led to a more stable complex system,and the positively charged amino acids contributed positively to the overall binding free energy.This study provides theoretical support for the development of a better understanding of the interaction between umami substances and the umami receptor.
基金supported by the Natural Science Foundation of Jiangsu Province(BK20221541)National Natural Science Foundation of China(21707052)Jiangsu Agriculture Science and Technology Innovation Fund(CX(20)3108).
文摘Herein,an oxygen-doped porous g-C_(3)N_(4)photocatalyst modified with atomically dispersed Fe(Fe_(1)/OPCN)issuccessfully prepared and exhibits significant superiority in removing refractory sulfonic azo contaminants fromwater via catalyst-contaminant interaction.The elimination performance of Fe_(1)/OPCN towards acid red 9,acidred 13 and amaranth containing similar azonaphthalene structure and increasing sulfonic acid groups increasesgradually.The amaranth degradation rate of Fe_(1)/OPCN is 17.7 and 6.1 times as that of homogeneous Fenton andOPCN,respectively.In addition,Fe_(1)/OPCN also has more outstanding removal activities towards other con-taminantswith sulfonic acid and azo groups alone.The considerable enhancement for removing sulfonic azocontaminants of Fe_(1)/OPCN is mainly ascribed to the following aspects:(1)The modified Fe could enhance theadsorption towards sulfonic azo compounds to accelerate the mass transfer,act as e^(-)acceptor to promoteinterfacial charge separation,and trigger the self-Fenton reaction to convert in-situ generated H_(2)O_(2)into·OH.(2)Fe(Ⅲ)could coordinate with-N=N-to form d-πconjugation,which could attract e^(-)transfer to attack-N=N-bond.Meanwhile,the inhibited charge recombination could release more free h^(þ)to oxidize sulfonicacid groups into SO4^(-)·.(3)Under the cooperation of abundant multiple active species(·O_(2)^(-),h^(þ),e^(-),·OH,SO4^(-)·)formed during the degradation reaction,sulfonic azo compounds could be completely mineralized into harmlesssmall molecules(CO_(2),H_(2)O,etc.)by means of-N=N-cleavage,hydroxyl substitution,and aromatic ringopening.This work offers a novel approach for effectively eliminating refractory sulfonic azo compounds fromwastewater.
