The morphology of active layer plays a critical role in determining the photovoltaic performance of organic solar cells(OSCs).However,binary blends often suffer from suboptimal phase separation,which limits the effici...The morphology of active layer plays a critical role in determining the photovoltaic performance of organic solar cells(OSCs).However,binary blends often suffer from suboptimal phase separation,which limits the efficiency of OSCs.Herein,two bridging polymer acceptors(PAs)—benzodithiophene-(2-ethylhexyl)oxy(BDT-C2C4)and benzodithiophene-octyloxy(BDT-C_(8))—are designed and synthesized by combining a benzodithiophene(BDT)unit as the donor moiety[poly({4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]benzo[1,2-b:4,5-b']dithiophene-2,6-diyl}){5,8-bis[4-(2-butyloctyl)thiophen-2-yl]dithieno[3',2':3,4]},D18],and a 2,2′-((2Z,2′Z)-{[12,13-Bis(2-butyloctyl)-12,13-dihydro-3,9-dinonylthieno[2,3]thieno[3,2-b]pyrrolo[4,5-g]thieno[2,3-b]indole-2,10-diyl]bis(methanylylidene)}bis(3-oxo-2,3-dihydro-1H-indene-2,1-diylidene))dimalononitrile(Y6)derivative as the acceptor moiety.BDT-C2C4 and BDT-C_(8) are functionalized with(2-ethylhexyl)oxy and octyloxy side chains on the BDT unit,respectively.Both PAs show complementary absorption and cascaded energy levels with the donor D18 and the acceptor 2,2′-((2Z,2′Z)-{[12,13-bis(3-ethylheptyl)-3,9-diundecyl-12,13-dihydro-[1,2,5]thiadiazolo[3,4-e]thieno[2″,3″∶4′,5′]thieno[2′,3′∶4,5]pyrrolo[3,2-g]thieno[2′,3′∶4,5]thieno[3,2-b]indole-2,10-diyl]bis(meth⁃aneylylidene)}bis(5,6-difluoro-3-oxo-2,3-dihydro-1H-indene-2,1-diylidene))dimalononitrile(N3),but BDT-C_(8) exhibits better compatibility with D18 and N3 compared to BDT-C2C4.When incorporated as a third component into the D18∶N3 blend,both PAs improve the active layer morphology.In particular,the D18∶N3∶BDT-C_(8) blend shows significantly optimized morphology,featuring reduced phase separation and a fibrous network structure.As a result,the device based on D18∶N3∶BDT-C_(8) achieves a power conversion efficiency of 18.18%,significantly higher than that of the device based on D18∶N3(ca.17.37%).This work presents a compatibilizer strategy for optimizing blend morphology towards high-performance ternary OSCs.展开更多
SiO_(2)–CaO–Al_(2)O_(3)ternary inclusions are among the most common complex oxide inclusions in steel.Nevertheless,the chemical and physical properties of these composite inclusions,particularly with detailed compos...SiO_(2)–CaO–Al_(2)O_(3)ternary inclusions are among the most common complex oxide inclusions in steel.Nevertheless,the chemical and physical properties of these composite inclusions,particularly with detailed composition changes,have not been sufficiently investigated.In this study,first-principles density functional theory calculations were used to determine the electronic,mechanical,and thermodynamic properties of two stable phases in the SiO_(2)–CaO–Al_(2)O_(3)ternary inclusion system:anorthite(CaAl_(2)Si_(2)O_(8))and gehlenite(Ca_(2)Al_(2)SiO_(7)).Based on the electronic density of states analysis and band structure calculations,oxygen atoms play important roles in the electron reactivity of both phases.Young’s modulus and Poisson’s ratios were calculated and compared with those of the SiO_(2)–CaO inclusions.The Young’s moduli of CaAl_(2)Si_(2)O_(8)(101.32 GPa)and Ca_(2)Al_(2)SiO_(7)(131.43 GPa)were close to the maximum and minimum Young’s moduli of the binary oxide inclusions,respectively.With increasing temperature,the Young’s moduli of CaAl_(2)Si_(2)O_(8)and Ca_(2)Al_(2)SiO_(7)showed slight increasing and decreasing trends,respectively,whereas the Poisson’s ratio decreased.Furthermore,the thermodynamic properties,particularly temperature-related thermal expansion coefficients,were also deeply investigated.The thermal expansion coefficients of both CaAl_(2)Si_(2)O_(8)and Ca_(2)Al_(2)SiO_(7)increased rapidly with increasing temperature in the low-temperature regime above 300K.As the temperature increased,the increasing trend slowed.When the temperature reached 2000 K,the thermal expansion coefficients of CaAl_(2)Si_(2)O_(8)and Ca_(2)Al_(2)SiO_(7)respectively were 12×10^(−6)and 8.5×10^(−6)K^(−1).These findings enhance the understanding of the physical nature of ternary inclusions in steels and provide a scientific foundation for analyzing their effects on steel performance using a more comprehensive inclusion database,thereby contributing to inclusion engineering in the development of materials with superior mechanical integrity.展开更多
Injecting impure CO_(2)for enhanced gas recovery(CO_(2)-EGR)offers a dual benefit by improving natural gas extraction while enabling CO_(2)sequestration.However,the interactions between CO_(2),N_(2),and CH_(4)under re...Injecting impure CO_(2)for enhanced gas recovery(CO_(2)-EGR)offers a dual benefit by improving natural gas extraction while enabling CO_(2)sequestration.However,the interactions between CO_(2),N_(2),and CH_(4)under reservoir conditions require further investigation.This study employs Grand Canonical Monte Carlo(GCMC)and Molecular Dynamics(MD)simulations to quantify the adsorption and diffusion behaviors of CO_(2),N_(2),and CH_(4)in quartz nanopores over a pressure range of 1-24 MPa under varying water saturations and gas compositions.The results indicate that:(1)CO_(2)exhibits the broadest energy distribution and the strongest adsorption stability,occupying about 20%-30%more adsorption sites than CH_(4)or N_(2)and showing the least sensitivity to water saturation,with only a 30%reduction at 50%saturation,compared to 60%for CH_(4),giving CO_(2)a clear competitive advantage.(2)The adsorption and desorption behaviors are strongly pressure dependent,as increasing pressure reduces the adsorption layer area and shifts gas distribution from adsorption dominated to free phase.Competitive adsorption analysis reveals that while CO_(2)dominates displacement at low pressures,mixtures that contain N_(2)achieve higher CH_(4)desorption efficiency above 13 MPa by mitigating diffusion resistance.(3)A higher N_(2)fraction improves CH_(4)diffusion coefficients,thereby facilitating gas mobility and ensuring superior recovery performance under high-pressure conditions.This study advances the fundamental knowledge of microscale gas behavior in tight sandstones and supports the feasibility of impure CO_(2)injection as a practical strategy for sustainable gas production.展开更多
The present investigation inspects the unsteady,incompressible MHD-induced flow of a ternary hybrid nanofluid made of SiO_(2)(silicon dioxide),ZnO(zinc oxide),and MWCNT(multi-walled carbon nanotubes)suspended in a wat...The present investigation inspects the unsteady,incompressible MHD-induced flow of a ternary hybrid nanofluid made of SiO_(2)(silicon dioxide),ZnO(zinc oxide),and MWCNT(multi-walled carbon nanotubes)suspended in a water-ethylene glycol base fluid between two perforated squeezing Riga plates.This problem is important because it helps us understand the complicated connections between magnetic fields,nanofluid dynamics,and heat transport,all of which are critical for designing thermal management systems.These findings are especially useful for improving the design of innovative cooling technologies in electronics,energy systems,and healthcare applications.No prior study has been done on the theoretical study of the flow of ternary nanofluid(SiO_(2)+ZnO+MWCNT/Water−EthylGl ycol,(60∶40))past a pierced squeezed Riga plates using the boundary value problem solver 4th-order collocation(BVP4C)numerical approach to date.So,the current work has been carried out to fill this gap,and the core purpose of this study is to explore the aspects that enhance the heat transfer of base fluids(H_(2)O/EG)suspended with three nanomaterials SiO_(2),ZnO,and MWCNT.The Riga plates introduce electromagnetic forcing through an embedded array of magnets and electrodes,generating Lorentz forces to regulate the flow.The squeezing effect introduces dynamic boundary movement,which enhances mixing;however,permeability,due to porosity,replicates the true material limits.Similarity transformations of the Navier-Stokes and energy equations result in a highly nonlinear set of ordinary differential equations that govern momentum and thermal energy transport.The subsequent boundary value problem is solved utilizing the BVP4C numerical approach.The study observes the impact of magnetic parameters,squeezing velocity,solid volume percentages of the three nanoparticles,and porous medium factors on velocity and temperature fields.Results show that magnetic fields reduce the velocity profile by 6.75%due to increased squeezing and medium effects.Tri-hybrid nanofluids notice a 9%rise in temperature with higher thermal radiation.展开更多
A ternary early-strengthening agent consisting of calcium formate+triethanolamine+lithium sulfate was compounded with quercetin to shorten the setting time of cementitious materials while ensuring their early strength...A ternary early-strengthening agent consisting of calcium formate+triethanolamine+lithium sulfate was compounded with quercetin to shorten the setting time of cementitious materials while ensuring their early strength.The optimum ratio of the three early-strengthening agents was determined as 0.5%calcium formate+0.04%triethanolamine+0.4%lithium sulfate by response surface methodology.The effects of the ternary early-strengthening agent composed of calcium formate+triethanolamine(TEA)+lithium sulfate on cementitious pore sealing materials under the synergistic effect of quercetin were studied by means of the performance tests of compressive strength,fluidity,and setting time,and the microstructural characterizations of X-ray powder diffractometer(XRD),thermogravimetry(TG-DSC)and scanning electron microscopy(SEM).The study shows that the synergistic effect of ternary early-strengthening agent and quercetin forms a multi-performance composite admixture for cementitious materials.The best performance was obtained with the compounding scheme of 0.5%calcium formate+0.04%triethanolamine+0.4%lithium sulfate ternary early-strengthening agent and 0.05%quercetin.The compressive strength of 1,3,7,and 28 d are 94.8%,39.8%,42%,and 28%higher than those of the blank group,respectively.The initial time and final setting time are 41 and 57 minutes,respectively.According to the microscopic analysis,the network and fibrous C-S-H gels generated by ternary early-strengthening agents are attached to the surface promoted by quercetin,which forms skeleton support while thickening and solidifying the cement slurry,which enhances the early compressive strength of the cement-based materials.展开更多
Although lithium-ion batteries(LIBs)currently dominate a wide spectrum of energy storage applications,they face challenges such as fast cycle life decay and poor stability that hinder their further application.To addr...Although lithium-ion batteries(LIBs)currently dominate a wide spectrum of energy storage applications,they face challenges such as fast cycle life decay and poor stability that hinder their further application.To address these limitations,element doping has emerged as a prevalent strategy to enhance the discharge capacity and extend the durability of Li-Ni-Co-Mn(LNCM)ternary compounds.This study utilized a machine learning-driven feature screening method to effectively pinpoint four key features crucially impacting the initial discharge capacity(IC)of Li-Ni-Co-Mn(LNCM)ternary cathode materials.These features were also proved highly predictive for the 50^(th)cycle discharge capacity(EC).Additionally,the application of SHAP value analysis yielded an in-depth understanding of the interplay between these features and discharge performance.This insight offers valuable direction for future advancements in the development of LNCM cathode materials,effectively promoting this field toward greater efficiency and sustainability.展开更多
This study numerically examines the heat and mass transfer characteristics of two ternary nanofluids via converging and diverg-ing channels.Furthermore,the study aims to assess two ternary nanofluids combinations to d...This study numerically examines the heat and mass transfer characteristics of two ternary nanofluids via converging and diverg-ing channels.Furthermore,the study aims to assess two ternary nanofluids combinations to determine which configuration can provide better heat and mass transfer and lower entropy production,while ensuring cost efficiency.This work bridges the gap be-tween academic research and industrial feasibility by incorporating cost analysis,entropy generation,and thermal efficiency.To compare the velocity,temperature,and concentration profiles,we examine two ternary nanofluids,i.e.,TiO_(2)+SiO_(2)+Al_(2)O_(3)/H_(2)O and TiO_(2)+SiO_(2)+Cu/H_(2)O,while considering the shape of nanoparticles.The velocity slip and Soret/Dufour effects are taken into consideration.Furthermore,regression analysis for Nusselt and Sherwood numbers of the model is carried out.The Runge-Kutta fourth-order method with shooting technique is employed to acquire the numerical solution of the governed system of ordinary differential equations.The flow pattern attributes of ternary nanofluids are meticulously examined and simulated with the fluc-tuation of flow-dominating parameters.Additionally,the influence of these parameters is demonstrated in the flow,temperature,and concentration fields.For variation in Eckert and Dufour numbers,TiO_(2)+SiO_(2)+Al_(2)O_(3)/H_(2)O has a higher temperature than TiO_(2)+SiO_(2)+Cu/H_(2)O.The results obtained indicate that the ternary nanofluid TiO_(2)+SiO_(2)+Al_(2)O_(3)/H_(2)O has a higher heat transfer rate,lesser entropy generation,greater mass transfer rate,and lower cost than that of TiO_(2)+SiO_(2)+Cu/H_(2)O ternary nanofluid.展开更多
Using solid waste as a substitute for conventional cement has become an important way to reduce carbon emissions.This paper attempted to utilize steel slag(SS)and fly ash(FA)as supplementary cementitious material by u...Using solid waste as a substitute for conventional cement has become an important way to reduce carbon emissions.This paper attempted to utilize steel slag(SS)and fly ash(FA)as supplementary cementitious material by utilizing CO_(2)mineralization curing technology.This study examined the dominant and interactive influences of the residual water/cement ratio,CO_(2)pressure,curing time,and SS content on the mechanical properties and CO_(2)uptake rate of CO_(2)mineralization curing SS-FA-Portland cement ternary paste specimens.Additionally,microstructural development was analyzed.The findings demonstrated that each factor significantly affected compressive strength and CO_(2)uptake rate,with factor interactions becoming more pronounced at higher SS dosages(>30%),lower residual water/cement ratios(0.1-0.15),and CO_(2)pressures of 0.1-0.3 MPa.Microscopic examinations revealed that mineralization primarily yielded CaCO_(3)and silica gel.The residual w/c ratio and SS content significantly influenced the CaCO_(3)content and crystallinity of the mineralization products.Post-mineralization curing,the percentage of pores larger than 50 nm significantly decreased,the proportion of harmless pores smaller than 20 nm increased,and pore structure improved.This study also found that using CO_(2)mineralization curing SS-FA-Portland cement solid waste concrete can significantly reduce the negative impact on the environment.展开更多
Ternary hydrides, with their superior chemical and structural flexibility over binary systems, open up new avenues for advancing high-performance superconductor research. The Y-Ca-H system is a promising candidate for...Ternary hydrides, with their superior chemical and structural flexibility over binary systems, open up new avenues for advancing high-performance superconductor research. The Y-Ca-H system is a promising candidate for high-temperature superconductors, as both Im3m YH_(6) and Im3m CaH_(6) exhibit similar structures and excellent superconducting properties, while Y and Ca atoms possess close atomic radii and electronegativities.Here, we report the successful synthesis of Im3m(Y, Ca)H_(6) achieving a maximum superconducting transition temperature(T_(c)) approximately 224 K at 155 GPa through five independent high-temperature and high-pressure experiments. Remarkably, the T_(c) of Im3m(Y, Ca)H_(6) remains highly stable(ΔT_(c) ≤ 1 K) during decompression between 148 and 165 GPa, significantly outperforming binary Im3m CaH_(6) and Im3m YH_(6). The enhanced superconducting properties may stem from the cooperative chemical template effect of Y and Ca atoms near the s-d border, which significantly reinforces H lattice stability and thus maintains superior superconductivity.This study highlights the potential of multicomponent cooperative effects in designing hydride superconductors,offering new insights for achieving high-T_(c) hydrides at lower pressures in the future.展开更多
The discovery of pressure-induced superconducting electrides has sparked a intense wave of interest in novel superconductors.However,opinions vary regarding the relationship between non-nuclear attractors(NNAs)and sup...The discovery of pressure-induced superconducting electrides has sparked a intense wave of interest in novel superconductors.However,opinions vary regarding the relationship between non-nuclear attractors(NNAs)and superconductivity,with two opposing views currently represented by the materials Li_(6)P and Li_(6)C.Here,we choose the ternary Li–C–P as a model system and reveal the underlying mechanism by which NNAs contribute to superconductivity.The loosely bound NNAs in the superlithide Li_(14)CP covalently bond with Li and form unique satellite interstitial electrons(SIEs)around Li near the Fermi level,dominating the superconductivity.First-principles calculations show that the SIEs progressively increase in number and couple strongly with phonons at high pressure.Moreover,the Fermi surface nesting associated with SIEs induces phonon softening,further enhancing the electron–phonon coupling and giving the superlithide Li_(14)CP a T_(c)of 10.6 K at 300 GPa.The leading role of SIEs in superconductivity is a general one and is also relevant to the recently predicted Li_(6)P and Li_(6)C.Our work presented here reshapes the understanding of NNA-dominated superconductivity and holds promise for guiding future discoveries and designs of novel high-temperature superconductors.展开更多
The microstructure formed during solidification has a significant impact on the mechanical properties of materials.In this study,a two-dimensional(2D)cellular automaton(CA)-finite difference(FD)-CALPHAD model was deve...The microstructure formed during solidification has a significant impact on the mechanical properties of materials.In this study,a two-dimensional(2D)cellular automaton(CA)-finite difference(FD)-CALPHAD model was developed to simulate the formation of microstructure and solute segregation in the solidification processes of ternary alloys.In the model,dendritic growth is simulated using the CA technique,while solute diffusion is solved by the FD method,and the CALPHAD method is employed to calculate thermodynamic phase equilibrium during solidification.The CA-FD-CALPHAD coupled model is capable of reproducing the evolution of continuous nucleation and growth of grains as well as the evolution of the microstructure and solute distribution during solidification of ternary alloys.In this study,Al–Zn–Mg ternary alloy is taken as an example to simulate the growth of equiaxed and columnar grains and the columnar-to-equiaxed transition(CET)under different solidification conditions.The simulation results are compared with experimental data from the literature,showing a good agreement.Besides,the study also investigates the evolution of temperature and multicomponent solute fields during solidification and the effects of alloy composition and cooling rate on the microstructure morphology.The results reveal that the initial alloy composition and cooling rate significantly affect dendritic morphology and solute segregation.Higher initial alloy concentrations promote the growth of side branches in equiaxed grains,leading to more pronounced solute segregation between dendrites.As the cooling rate increases,the average grain size of the equiaxed grains decreases accordingly.Additionally,a higher cooling rate accelerates the columnar-to-equiaxed transition,leading to a finer grain structure.展开更多
Organic solar cells(OSCs) hold great potential as a photovoltaic technology for practical applications.However, the traditional experimental trial-and-error method for designing and engineering OSCs can be complex, ex...Organic solar cells(OSCs) hold great potential as a photovoltaic technology for practical applications.However, the traditional experimental trial-and-error method for designing and engineering OSCs can be complex, expensive, and time-consuming. Machine learning(ML) techniques enable the proficient extraction of information from datasets, allowing the development of realistic models that are capable of predicting the efficacy of materials with commendable accuracy. The PM6 donor has great potential for high-performance OSCs. However, it is crucial for the rational design of a ternary blend to accurately forecast the power conversion efficiency(PCE) of ternary OSCs(TOSCs) based on a PM6 donor.Accordingly, we collected the device parameters of PM6-based TOSCs and evaluated the feature importance of their molecule descriptors to develop predictive models. In this study, we used five different ML algorithms for analysis and prediction. For the analysis, the classification and regression tree provided different rules, heuristics, and patterns from the heterogeneous dataset. The random forest algorithm outperforms other prediction ML algorithms in predicting the output performance of PM6-based TOSCs. Finally, we validated the ML outcomes by fabricating PM6-based TOSCs. Our study presents a rapid strategy for assessing a high PCE while elucidating the substantial influence of diverse descriptors.展开更多
The present study investigates the dynamic behavior of a ternary-hybrid nanofluid within a tapered asymmetric channel,focusing on the impact of unsteady oscillatory flow under the influence of a magnetic field.This st...The present study investigates the dynamic behavior of a ternary-hybrid nanofluid within a tapered asymmetric channel,focusing on the impact of unsteady oscillatory flow under the influence of a magnetic field.This study addresses temperature-sensitive water transport mechanisms relevant to industrial applications such as thermal management and energy-efficient fluid transport.By suspending nanoparticles of diverse shapes-platelets,blades,and spheres in a hybrid base fluid comprising cobalt ferrite,magnesium oxide,and graphene oxide,the study examines the influence of both small and large volume fraction values.The governing equations are converted into a dimensionless form.With suitable assumptions,the partial differential equations(PDEs)are simplified into ordinary differential equations(ODEs),which are then solved using an analyticalmethod.Theproposed solution is verified using a numerical approach with the BVP4C solver.The analysis yields detailed graphs that depict the behavior of key fluid flow parameters,such as velocity,temperature,concentration,skin friction,Nusselt number,and Sherwood number,within the tapered asymmetric channel.展开更多
Modeling the boundary layer flow of ternary hybrid nanofluids is important for understanding and optimizing their thermal performance,particularly in applications where enhanced heat transfer and fluid dynamics are es...Modeling the boundary layer flow of ternary hybrid nanofluids is important for understanding and optimizing their thermal performance,particularly in applications where enhanced heat transfer and fluid dynamics are essential.This study numerically investigates the boundary layer flow of alumina-copper-silver/water nanofluid over a permeable stretching/shrinking sheet,incorporating both first and second-order velocity slip.The mathematical model is solved in MATLAB facilitated by the bvp4c function that employs the finite difference scheme and Lobatto IIIa formula.The solver successfully generates dual solutions for the model,and further analysis is conducted to assess their stability.The findings reported that only one of the solutions is stable.For the shrinking sheet case,increasing the first-order velocity slip delays boundary layer separation and enhances heat transfer,while,when the sheet is stretched,the second-order velocity slip accelerates separation and improves heat transfer.Boundary layer separation is most likely to occur when the sheet is shrinking;however,this can be controlled by adjusting the velocity slip with the inclusion of boundary layer suction.展开更多
In recent years,the ternary strategy of adding a vip molecule to the active layer has been proven to be effective for improving the performance of organic solar cells(OSCs).Isomerization engineering of the vip mol...In recent years,the ternary strategy of adding a vip molecule to the active layer has been proven to be effective for improving the performance of organic solar cells(OSCs).Isomerization engineering of the vip molecule is a simple method to increase the amount of promising material,but there are only limited reports,and the structure-property relationships are still unclear.In this work,we synthesized three isomers named BTA5-F-o,BTA5-F-m,and BTA5-F-p,with different fluorine substitution positions,to study the influence of isomerization on the photovoltaic performance.After introducing them as the third components to the classic host system PM6:Y6,all three ternary devices showed improved power conversion efficiency(PCEs)compared to the binary system(PCE of 17.46%).The ternary OSCs based on BTA5-F-o achieved a champion PCE of 19.11%,while BTA5-F-m and BTA5-F-p realized PCEs of 18.65%and 18.45%,respectively.Mechanism studies have shown that the dipole moment of the BTA5-F-o end group is closer to that of the Y6 end group,despite the three isomers with almost identical energy levels and optical properties.It is indicated that the electron attraction ability of BTA5-F-o best matches that of Y6,which leads to the higher charge mobility,less charge recombination,and stronger exciton dissociation and extraction ability in the ternary blend system.This study suggests that rationally adjusting the position of substituents in the terminal group can be an effective way to construct nonfullerene vip acceptors to achieve highly efficient ternary OSCs.展开更多
Cooling system design applicable to more than one photovoltaic(PV)unit may be challenging due to the arrangement and geometry of the modules.Different cooling techniques are provided in this study to regulate the temp...Cooling system design applicable to more than one photovoltaic(PV)unit may be challenging due to the arrangement and geometry of the modules.Different cooling techniques are provided in this study to regulate the temperature of conductive panels that are arranged perpendicular to each other.The model uses two vented cavity systems and one L-shaped channel with ternary nanofluid enhanced non-uniform magnetic field.Their cooling performances and comparative results between different systems are provided.The finite element method is used to conduct a numerical analysis for a range of values of the following:the strength of themagnetic field(Hartmann number(Ha)between 0 and 50),the inclination of the magnetic field(γbetween 0 and 90),and the loading of nanoparticles in the base fluid(ϕbetween 0 and 0.03),taking into account both uniformand non-uniformmagnetic fields.For the L-shaped channel and vented cavities,vortex size is controlled by imposing magnetic field and adjusting its strength.Whether uniform or non-uniform magnetic field is applied affects the cooling performances for different cooling configurations.Temperature drops of the horizontal panel with different magnetic field strengths by using channel cooling,vented cavity-1 and vented cavity-2 systems for uniformmagnetic are 11℃,21.5℃,and 3℃when the reference case of Ha=0 is considered for the same cooling systems.However,they become 9.5℃,13.5℃,and 12.5℃when nonuniform magnetic field is used.In the presence of uniform magnetic field effects and changing its magnitude,the use of cooling channel in vented cavity-1 and vented cavity-2 systems results in temperature drops of 4℃,10.8℃,and 3.8℃for vertical panels.On the other hand,when non-uniform magnetic field effects are present,they become 0.5℃,2.1℃,and 9℃.For L-channel cooling,the average Nu for the horizontal panel is more affected byγ,andNu rises asγrises.With increasing nanoparticle loading of ternary nanofluid,the average panel surface temperature shows a linear drop.For the horizontal panel,the temperature declines for nanofluid at the highest loading are 4℃,10℃,and 12℃as compared to using only base fluid.The values of 5℃,7℃,and 11℃are obtained for the vertical panel.Different cooling systems’performance is estimated using artificial neural networks.The method captures the combined impact of applying non-uniformmagnetic field and nanofluid together on the cooling performancewhile accounting for varied cooling strategies for both panels.展开更多
Separation of ternary C6 cyclic hydrocarbons,i.e.,benzene/cyclohexene/cyclohexane mixtures,is crucial but challenging in the petrochemical industry due to their extremely similar molecular sizes and physical propertie...Separation of ternary C6 cyclic hydrocarbons,i.e.,benzene/cyclohexene/cyclohexane mixtures,is crucial but challenging in the petrochemical industry due to their extremely similar molecular sizes and physical properties.Here,we design and synthesize a new Zn-based metal azolate framework(MAF),MAF-40,with a threedimensional(3D)honeycomb-like framework and 1D sugar-coated-berry type pore channels.By virtue of the strong coordination bonds and abundant trifluoromethyl groups embedded in the pores,MAF-40 exhibits excellent thermal stability(up to 400℃)and acid-base stability(within a pH range of 3–11).Moreover,MAF-40 shows ultrahigh benzene selectivity(38.8)from the ternary benzene/cyclohexene/cyclohexane mixtures,attributed to the strong adsorption affinity from fluorine for benzene and markedly different vip diffusion limited by the small aperture,which are confirmed by computational simulations and infrared spectra.Thus,the results indicated that MAF-40 would be a candidate adsorbent for the separation and purification of benzene from C6 cyclic hydrocarbons,and this work provides a new insight of synthesizing stable MOF materials for separating multicomponent chemical mixtures.展开更多
This study investigates the heat transfer and flow dynamics of a ternary hybrid nanofluid comprising alumina,copper,and silica/titania nanoparticles dispersed in water.The analysis considers the effects of suction,mag...This study investigates the heat transfer and flow dynamics of a ternary hybrid nanofluid comprising alumina,copper,and silica/titania nanoparticles dispersed in water.The analysis considers the effects of suction,magnetic field,and Joule heating over a permeable shrinking disk.Amathematicalmodel is developed and converted to a systemof differential equations using similarity transformation which then,solved numerically using the bvp4c solver in Matlab software.The study introduces a novel comparative analysis of alumina-copper-silica and alumina-coppertitania nanofluids,revealing distinct thermal conductivity behaviors and identifying critical suction values necessary for flow stabilization.Dual solutions are found within a specific range of parameters such that the minimum required suction values for flow stability,with S_(c)=1.2457 for alumina-copper-silica/water and S_(c)=1.2351 for alumina-coppertitania/water.The results indicate that increasing suction by 1%enhances the skin friction coefficient by up to 4.17%and improves heat transfer efficiency by approximately 1%,highlighting its crucial role in stabilizing the opposing flow induced by the shrinking disk.Additionally,the inclusion of 1%silica nanoparticles reduces both skin friction and heat transfer rate by approximately 0.28%and 0.85%,respectively,while 1%titania concentration increases skin friction by 3.02%but results in a slight heat transfer loss of up to 0.61%.These findings confirm the superior thermal performance of alumina-copper-titania/water,making it a promising candidate for enhanced cooling systems,energy-efficient heat exchangers,and industrial thermal management applications.展开更多
Sodium-ion batteries are the prominent device for stationary energy storage system and low-speed electric vehicles.However,the practical application is still limited by the unsatisfied performance and high cost of the...Sodium-ion batteries are the prominent device for stationary energy storage system and low-speed electric vehicles.However,the practical application is still limited by the unsatisfied performance and high cost of the cathode side,which strictly requires the development of high voltage,high capacity,and earth-abundant cathode material.Ni-Fe-Mn ternary layered oxide has been recognized as one of the most promising standard type of cathodes.However,the composition and phase structure on high-voltage characteristics have not been well investigated.Herein,selecting the typically high-voltage cathode of P2-Na_(0.67)Ni_(0.33)Mn_(0.67)O_(2)as a parent material,we fabricate ten Ni-Fe-Mn ternary layered oxides through replacing the Ni,Mn,or both Ni and Mn by Fe.The thermodynamically stable phase diagram for those materials is presented.The electrochemical properties for all the samples are investigated in detail.Three potential Ni-Fe-Mn ternary layered oxides are picked up considering the energy density,cycle stability,kinetics,cost price,and working voltage,which demonstrate great potential for surpassing the performance of lithium iron phosphate.The related electrochemical reaction and fading mechanism are well revealed.This work provides some new foundational Ni-Fe-Mn ternary layered materials for high-voltage sodium-ion batteries.展开更多
Catalytic oxidation of biomass-derived 5-hydroxymethylfurfural(HMF)to 2,5-furandicarboxylic acid(FDCA,an alternative bioplastic monomer to petroleum-derived terephthalic acid),has been identified as an important bioma...Catalytic oxidation of biomass-derived 5-hydroxymethylfurfural(HMF)to 2,5-furandicarboxylic acid(FDCA,an alternative bioplastic monomer to petroleum-derived terephthalic acid),has been identified as an important biomass conversion reaction in bio-based polyester industry.However,it is still challenging to acquire a high FDCA yield from the selective oxidation of HMF at low temperatures.Herein,a ternary metal-based catalyst was prepared by loading AuPdPt noble metal nanoparticles on the oxygen-rich vacancy titanium dioxide layer deposited on natural clay mineral halloysite nanotubes(HNTs),and the catalytic activity was examined for air-oxidation of HMF to FDCA in water at ambient temperature(30℃).By adjusting the Au/Pd/Pt ratio,a 93.6%FDCA yield was achieved with the optimal Au_(0.5)Pd_(0.2)Pt_(0.3)/TiO_(2)@HNTs catalyst,which revealed an impressive FDCA formation rate of 67.58 mmol g^(-1)h^(-1)and an excellent TOF value of 17.54 h^(-1)under normal air pressure at 30℃,surpassing the performance of mono-and bimetallic-based catalysts.Theoretical calculation and catalytic performance study clarified the structure-activity relationship.It was found that the ternary metal and oxygen vacancies revealing synergistic enhancement of ambient temperature catalyzed HMF air-oxidation via electronic structure tuning and adsorption intensification.DFT and kinetics study demonstrated that the presence of ternary metal significantly improved the adsorption capacity of substrate and enhanced the rate-determining step of the key intermediate 5-hydroxymethyl-2-furanocarboxylic acid(HMFCA)oxidation when compared to mono-and bimetal.Additionally,the TiO_(2)@HNTs support with high oxygen vacancy concentration facilitated the adsorption of oxygen,synergistically working with the ternary metal to activate and low the energy barriers for the generation of superoxide radical,thus enhancing the FDCA formation.This work offers a novel strategy for designing ternary metal-based catalysts for low-energy catalytic oxidation reactions.展开更多
文摘The morphology of active layer plays a critical role in determining the photovoltaic performance of organic solar cells(OSCs).However,binary blends often suffer from suboptimal phase separation,which limits the efficiency of OSCs.Herein,two bridging polymer acceptors(PAs)—benzodithiophene-(2-ethylhexyl)oxy(BDT-C2C4)and benzodithiophene-octyloxy(BDT-C_(8))—are designed and synthesized by combining a benzodithiophene(BDT)unit as the donor moiety[poly({4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]benzo[1,2-b:4,5-b']dithiophene-2,6-diyl}){5,8-bis[4-(2-butyloctyl)thiophen-2-yl]dithieno[3',2':3,4]},D18],and a 2,2′-((2Z,2′Z)-{[12,13-Bis(2-butyloctyl)-12,13-dihydro-3,9-dinonylthieno[2,3]thieno[3,2-b]pyrrolo[4,5-g]thieno[2,3-b]indole-2,10-diyl]bis(methanylylidene)}bis(3-oxo-2,3-dihydro-1H-indene-2,1-diylidene))dimalononitrile(Y6)derivative as the acceptor moiety.BDT-C2C4 and BDT-C_(8) are functionalized with(2-ethylhexyl)oxy and octyloxy side chains on the BDT unit,respectively.Both PAs show complementary absorption and cascaded energy levels with the donor D18 and the acceptor 2,2′-((2Z,2′Z)-{[12,13-bis(3-ethylheptyl)-3,9-diundecyl-12,13-dihydro-[1,2,5]thiadiazolo[3,4-e]thieno[2″,3″∶4′,5′]thieno[2′,3′∶4,5]pyrrolo[3,2-g]thieno[2′,3′∶4,5]thieno[3,2-b]indole-2,10-diyl]bis(meth⁃aneylylidene)}bis(5,6-difluoro-3-oxo-2,3-dihydro-1H-indene-2,1-diylidene))dimalononitrile(N3),but BDT-C_(8) exhibits better compatibility with D18 and N3 compared to BDT-C2C4.When incorporated as a third component into the D18∶N3 blend,both PAs improve the active layer morphology.In particular,the D18∶N3∶BDT-C_(8) blend shows significantly optimized morphology,featuring reduced phase separation and a fibrous network structure.As a result,the device based on D18∶N3∶BDT-C_(8) achieves a power conversion efficiency of 18.18%,significantly higher than that of the device based on D18∶N3(ca.17.37%).This work presents a compatibilizer strategy for optimizing blend morphology towards high-performance ternary OSCs.
基金financially supported by the National Nat-ural Science Foundation of China(No.52404337)the Chun-hui Plan Collaborative Research Project from Chinese Edu-cation Ministry(No.HZKY20220036)+1 种基金the Guangdong Ba-sic and Applied Basic Research Foundation,China(No.2022A1515110062)the Young Elite Scientists Spon-sorship Program by China Association for Science and Tech-nology(No.YESS20220231).
文摘SiO_(2)–CaO–Al_(2)O_(3)ternary inclusions are among the most common complex oxide inclusions in steel.Nevertheless,the chemical and physical properties of these composite inclusions,particularly with detailed composition changes,have not been sufficiently investigated.In this study,first-principles density functional theory calculations were used to determine the electronic,mechanical,and thermodynamic properties of two stable phases in the SiO_(2)–CaO–Al_(2)O_(3)ternary inclusion system:anorthite(CaAl_(2)Si_(2)O_(8))and gehlenite(Ca_(2)Al_(2)SiO_(7)).Based on the electronic density of states analysis and band structure calculations,oxygen atoms play important roles in the electron reactivity of both phases.Young’s modulus and Poisson’s ratios were calculated and compared with those of the SiO_(2)–CaO inclusions.The Young’s moduli of CaAl_(2)Si_(2)O_(8)(101.32 GPa)and Ca_(2)Al_(2)SiO_(7)(131.43 GPa)were close to the maximum and minimum Young’s moduli of the binary oxide inclusions,respectively.With increasing temperature,the Young’s moduli of CaAl_(2)Si_(2)O_(8)and Ca_(2)Al_(2)SiO_(7)showed slight increasing and decreasing trends,respectively,whereas the Poisson’s ratio decreased.Furthermore,the thermodynamic properties,particularly temperature-related thermal expansion coefficients,were also deeply investigated.The thermal expansion coefficients of both CaAl_(2)Si_(2)O_(8)and Ca_(2)Al_(2)SiO_(7)increased rapidly with increasing temperature in the low-temperature regime above 300K.As the temperature increased,the increasing trend slowed.When the temperature reached 2000 K,the thermal expansion coefficients of CaAl_(2)Si_(2)O_(8)and Ca_(2)Al_(2)SiO_(7)respectively were 12×10^(−6)and 8.5×10^(−6)K^(−1).These findings enhance the understanding of the physical nature of ternary inclusions in steels and provide a scientific foundation for analyzing their effects on steel performance using a more comprehensive inclusion database,thereby contributing to inclusion engineering in the development of materials with superior mechanical integrity.
基金supported by the National Natural Science Foundation of China(Grant No.U23A2022)the National Natural Science Foundation of China(Grant No.52474047)+2 种基金the Natural Science Foundation of Chongqing(Grant No.CSTB2024NSCQ-MSX0951)the Natural Science Foundation of Sichuan Province(Grant No.2025ZNSFSC1357)the National Science and Technology Major Project(Grant No.2025ZD1404307).
文摘Injecting impure CO_(2)for enhanced gas recovery(CO_(2)-EGR)offers a dual benefit by improving natural gas extraction while enabling CO_(2)sequestration.However,the interactions between CO_(2),N_(2),and CH_(4)under reservoir conditions require further investigation.This study employs Grand Canonical Monte Carlo(GCMC)and Molecular Dynamics(MD)simulations to quantify the adsorption and diffusion behaviors of CO_(2),N_(2),and CH_(4)in quartz nanopores over a pressure range of 1-24 MPa under varying water saturations and gas compositions.The results indicate that:(1)CO_(2)exhibits the broadest energy distribution and the strongest adsorption stability,occupying about 20%-30%more adsorption sites than CH_(4)or N_(2)and showing the least sensitivity to water saturation,with only a 30%reduction at 50%saturation,compared to 60%for CH_(4),giving CO_(2)a clear competitive advantage.(2)The adsorption and desorption behaviors are strongly pressure dependent,as increasing pressure reduces the adsorption layer area and shifts gas distribution from adsorption dominated to free phase.Competitive adsorption analysis reveals that while CO_(2)dominates displacement at low pressures,mixtures that contain N_(2)achieve higher CH_(4)desorption efficiency above 13 MPa by mitigating diffusion resistance.(3)A higher N_(2)fraction improves CH_(4)diffusion coefficients,thereby facilitating gas mobility and ensuring superior recovery performance under high-pressure conditions.This study advances the fundamental knowledge of microscale gas behavior in tight sandstones and supports the feasibility of impure CO_(2)injection as a practical strategy for sustainable gas production.
基金funded by King Saud University,Riyadh,Saudi Arabia,through the Ongo-ing Research Funding program—Research Chairs(ORF-RC-2025-0127)funded via Princess Nourah bint Abdulrahman University Researchers Supporting Project number(PNURSP2025R443).
文摘The present investigation inspects the unsteady,incompressible MHD-induced flow of a ternary hybrid nanofluid made of SiO_(2)(silicon dioxide),ZnO(zinc oxide),and MWCNT(multi-walled carbon nanotubes)suspended in a water-ethylene glycol base fluid between two perforated squeezing Riga plates.This problem is important because it helps us understand the complicated connections between magnetic fields,nanofluid dynamics,and heat transport,all of which are critical for designing thermal management systems.These findings are especially useful for improving the design of innovative cooling technologies in electronics,energy systems,and healthcare applications.No prior study has been done on the theoretical study of the flow of ternary nanofluid(SiO_(2)+ZnO+MWCNT/Water−EthylGl ycol,(60∶40))past a pierced squeezed Riga plates using the boundary value problem solver 4th-order collocation(BVP4C)numerical approach to date.So,the current work has been carried out to fill this gap,and the core purpose of this study is to explore the aspects that enhance the heat transfer of base fluids(H_(2)O/EG)suspended with three nanomaterials SiO_(2),ZnO,and MWCNT.The Riga plates introduce electromagnetic forcing through an embedded array of magnets and electrodes,generating Lorentz forces to regulate the flow.The squeezing effect introduces dynamic boundary movement,which enhances mixing;however,permeability,due to porosity,replicates the true material limits.Similarity transformations of the Navier-Stokes and energy equations result in a highly nonlinear set of ordinary differential equations that govern momentum and thermal energy transport.The subsequent boundary value problem is solved utilizing the BVP4C numerical approach.The study observes the impact of magnetic parameters,squeezing velocity,solid volume percentages of the three nanoparticles,and porous medium factors on velocity and temperature fields.Results show that magnetic fields reduce the velocity profile by 6.75%due to increased squeezing and medium effects.Tri-hybrid nanofluids notice a 9%rise in temperature with higher thermal radiation.
基金Funded by the Key Technologies Research and Development Program(No.2021YFC28000900)the National Natural Science Foundation of China(No.52374178)the Collaborative Innovation Project of Colleges and Universities of Anhui Province(No.GXXT-2020-057)。
文摘A ternary early-strengthening agent consisting of calcium formate+triethanolamine+lithium sulfate was compounded with quercetin to shorten the setting time of cementitious materials while ensuring their early strength.The optimum ratio of the three early-strengthening agents was determined as 0.5%calcium formate+0.04%triethanolamine+0.4%lithium sulfate by response surface methodology.The effects of the ternary early-strengthening agent composed of calcium formate+triethanolamine(TEA)+lithium sulfate on cementitious pore sealing materials under the synergistic effect of quercetin were studied by means of the performance tests of compressive strength,fluidity,and setting time,and the microstructural characterizations of X-ray powder diffractometer(XRD),thermogravimetry(TG-DSC)and scanning electron microscopy(SEM).The study shows that the synergistic effect of ternary early-strengthening agent and quercetin forms a multi-performance composite admixture for cementitious materials.The best performance was obtained with the compounding scheme of 0.5%calcium formate+0.04%triethanolamine+0.4%lithium sulfate ternary early-strengthening agent and 0.05%quercetin.The compressive strength of 1,3,7,and 28 d are 94.8%,39.8%,42%,and 28%higher than those of the blank group,respectively.The initial time and final setting time are 41 and 57 minutes,respectively.According to the microscopic analysis,the network and fibrous C-S-H gels generated by ternary early-strengthening agents are attached to the surface promoted by quercetin,which forms skeleton support while thickening and solidifying the cement slurry,which enhances the early compressive strength of the cement-based materials.
基金supported by the National Natural Science Foundation of China(Nos.52122408,52071023)the Program for Science&Technology Innovation Talents in the University of Henan Province(No.22HASTIT1006)+2 种基金the Program for Central Plains Talents(No.ZYYCYU202012172)the Ministry of Education,Singapore(No.RG70/20)the Opening Project of National Joint Engineering Research Center for Abrasion Control and Molding of Metal Materials,Henan University of Science and Technology(No.HKDNM201906).
文摘Although lithium-ion batteries(LIBs)currently dominate a wide spectrum of energy storage applications,they face challenges such as fast cycle life decay and poor stability that hinder their further application.To address these limitations,element doping has emerged as a prevalent strategy to enhance the discharge capacity and extend the durability of Li-Ni-Co-Mn(LNCM)ternary compounds.This study utilized a machine learning-driven feature screening method to effectively pinpoint four key features crucially impacting the initial discharge capacity(IC)of Li-Ni-Co-Mn(LNCM)ternary cathode materials.These features were also proved highly predictive for the 50^(th)cycle discharge capacity(EC).Additionally,the application of SHAP value analysis yielded an in-depth understanding of the interplay between these features and discharge performance.This insight offers valuable direction for future advancements in the development of LNCM cathode materials,effectively promoting this field toward greater efficiency and sustainability.
基金supported by DST-FIST(Government of India)(Grant No.SR/FIST/MS-1/2017/13)and Seed Money Project(Grant No.DoRDC/733).
文摘This study numerically examines the heat and mass transfer characteristics of two ternary nanofluids via converging and diverg-ing channels.Furthermore,the study aims to assess two ternary nanofluids combinations to determine which configuration can provide better heat and mass transfer and lower entropy production,while ensuring cost efficiency.This work bridges the gap be-tween academic research and industrial feasibility by incorporating cost analysis,entropy generation,and thermal efficiency.To compare the velocity,temperature,and concentration profiles,we examine two ternary nanofluids,i.e.,TiO_(2)+SiO_(2)+Al_(2)O_(3)/H_(2)O and TiO_(2)+SiO_(2)+Cu/H_(2)O,while considering the shape of nanoparticles.The velocity slip and Soret/Dufour effects are taken into consideration.Furthermore,regression analysis for Nusselt and Sherwood numbers of the model is carried out.The Runge-Kutta fourth-order method with shooting technique is employed to acquire the numerical solution of the governed system of ordinary differential equations.The flow pattern attributes of ternary nanofluids are meticulously examined and simulated with the fluc-tuation of flow-dominating parameters.Additionally,the influence of these parameters is demonstrated in the flow,temperature,and concentration fields.For variation in Eckert and Dufour numbers,TiO_(2)+SiO_(2)+Al_(2)O_(3)/H_(2)O has a higher temperature than TiO_(2)+SiO_(2)+Cu/H_(2)O.The results obtained indicate that the ternary nanofluid TiO_(2)+SiO_(2)+Al_(2)O_(3)/H_(2)O has a higher heat transfer rate,lesser entropy generation,greater mass transfer rate,and lower cost than that of TiO_(2)+SiO_(2)+Cu/H_(2)O ternary nanofluid.
基金Project(52479115)supported by the National Natural Science Foundation of ChinaProject(2024SF-YBXM-615)supported by the Key Research and Development Program of Shaanxi Province,China+1 种基金Project(2022943)supported by the Youth Innovation Team of Shaanxi Universities,ChinaProject(300102283721)supported by the Fundamental Research Funds for the Central Universities,China。
文摘Using solid waste as a substitute for conventional cement has become an important way to reduce carbon emissions.This paper attempted to utilize steel slag(SS)and fly ash(FA)as supplementary cementitious material by utilizing CO_(2)mineralization curing technology.This study examined the dominant and interactive influences of the residual water/cement ratio,CO_(2)pressure,curing time,and SS content on the mechanical properties and CO_(2)uptake rate of CO_(2)mineralization curing SS-FA-Portland cement ternary paste specimens.Additionally,microstructural development was analyzed.The findings demonstrated that each factor significantly affected compressive strength and CO_(2)uptake rate,with factor interactions becoming more pronounced at higher SS dosages(>30%),lower residual water/cement ratios(0.1-0.15),and CO_(2)pressures of 0.1-0.3 MPa.Microscopic examinations revealed that mineralization primarily yielded CaCO_(3)and silica gel.The residual w/c ratio and SS content significantly influenced the CaCO_(3)content and crystallinity of the mineralization products.Post-mineralization curing,the percentage of pores larger than 50 nm significantly decreased,the proportion of harmless pores smaller than 20 nm increased,and pore structure improved.This study also found that using CO_(2)mineralization curing SS-FA-Portland cement solid waste concrete can significantly reduce the negative impact on the environment.
基金supported by the National Key R&D Program of China (Grant No.2022YFA1405500)the National Natural Science Foundation of China (Grant No.52372257)。
文摘Ternary hydrides, with their superior chemical and structural flexibility over binary systems, open up new avenues for advancing high-performance superconductor research. The Y-Ca-H system is a promising candidate for high-temperature superconductors, as both Im3m YH_(6) and Im3m CaH_(6) exhibit similar structures and excellent superconducting properties, while Y and Ca atoms possess close atomic radii and electronegativities.Here, we report the successful synthesis of Im3m(Y, Ca)H_(6) achieving a maximum superconducting transition temperature(T_(c)) approximately 224 K at 155 GPa through five independent high-temperature and high-pressure experiments. Remarkably, the T_(c) of Im3m(Y, Ca)H_(6) remains highly stable(ΔT_(c) ≤ 1 K) during decompression between 148 and 165 GPa, significantly outperforming binary Im3m CaH_(6) and Im3m YH_(6). The enhanced superconducting properties may stem from the cooperative chemical template effect of Y and Ca atoms near the s-d border, which significantly reinforces H lattice stability and thus maintains superior superconductivity.This study highlights the potential of multicomponent cooperative effects in designing hydride superconductors,offering new insights for achieving high-T_(c) hydrides at lower pressures in the future.
基金supported by the National Key R&D Program of China(Grant No.2023YFA1406200)the National Natural Science Foundation of China(Grant Nos.12374004 and 12174141)the High Performance Computing Center of Jilin University,China。
文摘The discovery of pressure-induced superconducting electrides has sparked a intense wave of interest in novel superconductors.However,opinions vary regarding the relationship between non-nuclear attractors(NNAs)and superconductivity,with two opposing views currently represented by the materials Li_(6)P and Li_(6)C.Here,we choose the ternary Li–C–P as a model system and reveal the underlying mechanism by which NNAs contribute to superconductivity.The loosely bound NNAs in the superlithide Li_(14)CP covalently bond with Li and form unique satellite interstitial electrons(SIEs)around Li near the Fermi level,dominating the superconductivity.First-principles calculations show that the SIEs progressively increase in number and couple strongly with phonons at high pressure.Moreover,the Fermi surface nesting associated with SIEs induces phonon softening,further enhancing the electron–phonon coupling and giving the superlithide Li_(14)CP a T_(c)of 10.6 K at 300 GPa.The leading role of SIEs in superconductivity is a general one and is also relevant to the recently predicted Li_(6)P and Li_(6)C.Our work presented here reshapes the understanding of NNA-dominated superconductivity and holds promise for guiding future discoveries and designs of novel high-temperature superconductors.
基金supported by the National Natural Science Foundation of China(Grant No.52301035)the Natural Science Foundation of Jiangsu Province,China(Grant No.BK20230844)the National Key Research and Development Program of China(Grant No.2023YFB3710202).
文摘The microstructure formed during solidification has a significant impact on the mechanical properties of materials.In this study,a two-dimensional(2D)cellular automaton(CA)-finite difference(FD)-CALPHAD model was developed to simulate the formation of microstructure and solute segregation in the solidification processes of ternary alloys.In the model,dendritic growth is simulated using the CA technique,while solute diffusion is solved by the FD method,and the CALPHAD method is employed to calculate thermodynamic phase equilibrium during solidification.The CA-FD-CALPHAD coupled model is capable of reproducing the evolution of continuous nucleation and growth of grains as well as the evolution of the microstructure and solute distribution during solidification of ternary alloys.In this study,Al–Zn–Mg ternary alloy is taken as an example to simulate the growth of equiaxed and columnar grains and the columnar-to-equiaxed transition(CET)under different solidification conditions.The simulation results are compared with experimental data from the literature,showing a good agreement.Besides,the study also investigates the evolution of temperature and multicomponent solute fields during solidification and the effects of alloy composition and cooling rate on the microstructure morphology.The results reveal that the initial alloy composition and cooling rate significantly affect dendritic morphology and solute segregation.Higher initial alloy concentrations promote the growth of side branches in equiaxed grains,leading to more pronounced solute segregation between dendrites.As the cooling rate increases,the average grain size of the equiaxed grains decreases accordingly.Additionally,a higher cooling rate accelerates the columnar-to-equiaxed transition,leading to a finer grain structure.
基金National Research Foundation of Korea (NRF) grant (No. 2016R1A3B 1908249) funded by the Korean government。
文摘Organic solar cells(OSCs) hold great potential as a photovoltaic technology for practical applications.However, the traditional experimental trial-and-error method for designing and engineering OSCs can be complex, expensive, and time-consuming. Machine learning(ML) techniques enable the proficient extraction of information from datasets, allowing the development of realistic models that are capable of predicting the efficacy of materials with commendable accuracy. The PM6 donor has great potential for high-performance OSCs. However, it is crucial for the rational design of a ternary blend to accurately forecast the power conversion efficiency(PCE) of ternary OSCs(TOSCs) based on a PM6 donor.Accordingly, we collected the device parameters of PM6-based TOSCs and evaluated the feature importance of their molecule descriptors to develop predictive models. In this study, we used five different ML algorithms for analysis and prediction. For the analysis, the classification and regression tree provided different rules, heuristics, and patterns from the heterogeneous dataset. The random forest algorithm outperforms other prediction ML algorithms in predicting the output performance of PM6-based TOSCs. Finally, we validated the ML outcomes by fabricating PM6-based TOSCs. Our study presents a rapid strategy for assessing a high PCE while elucidating the substantial influence of diverse descriptors.
基金supported by the Government of the Basque Country,programs:Elkartek Grant No.DBaskIN ELKARTEK 25/28 and Grant No.:KK-2024/00035 and ITSAS-REM Grant No.:IT1514-22 funded by the High-Level Talent Research Start-up Project Funding of Henan Academy of Sciences(Project No.241819246).
文摘The present study investigates the dynamic behavior of a ternary-hybrid nanofluid within a tapered asymmetric channel,focusing on the impact of unsteady oscillatory flow under the influence of a magnetic field.This study addresses temperature-sensitive water transport mechanisms relevant to industrial applications such as thermal management and energy-efficient fluid transport.By suspending nanoparticles of diverse shapes-platelets,blades,and spheres in a hybrid base fluid comprising cobalt ferrite,magnesium oxide,and graphene oxide,the study examines the influence of both small and large volume fraction values.The governing equations are converted into a dimensionless form.With suitable assumptions,the partial differential equations(PDEs)are simplified into ordinary differential equations(ODEs),which are then solved using an analyticalmethod.Theproposed solution is verified using a numerical approach with the BVP4C solver.The analysis yields detailed graphs that depict the behavior of key fluid flow parameters,such as velocity,temperature,concentration,skin friction,Nusselt number,and Sherwood number,within the tapered asymmetric channel.
基金The authors acknowledged Universiti Putra Malaysia for the Putra Grant that was received(GP-IPM 9787700)supported by Grant PN-III-P4-PCE-2021-0993,UEFISCDI,Romania.
文摘Modeling the boundary layer flow of ternary hybrid nanofluids is important for understanding and optimizing their thermal performance,particularly in applications where enhanced heat transfer and fluid dynamics are essential.This study numerically investigates the boundary layer flow of alumina-copper-silver/water nanofluid over a permeable stretching/shrinking sheet,incorporating both first and second-order velocity slip.The mathematical model is solved in MATLAB facilitated by the bvp4c function that employs the finite difference scheme and Lobatto IIIa formula.The solver successfully generates dual solutions for the model,and further analysis is conducted to assess their stability.The findings reported that only one of the solutions is stable.For the shrinking sheet case,increasing the first-order velocity slip delays boundary layer separation and enhances heat transfer,while,when the sheet is stretched,the second-order velocity slip accelerates separation and improves heat transfer.Boundary layer separation is most likely to occur when the sheet is shrinking;however,this can be controlled by adjusting the velocity slip with the inclusion of boundary layer suction.
基金support from the National Natural Science Foundation of China(62204146,52303259)the Start-up Grant of Henan University of Technology(2023BS035)。
文摘In recent years,the ternary strategy of adding a vip molecule to the active layer has been proven to be effective for improving the performance of organic solar cells(OSCs).Isomerization engineering of the vip molecule is a simple method to increase the amount of promising material,but there are only limited reports,and the structure-property relationships are still unclear.In this work,we synthesized three isomers named BTA5-F-o,BTA5-F-m,and BTA5-F-p,with different fluorine substitution positions,to study the influence of isomerization on the photovoltaic performance.After introducing them as the third components to the classic host system PM6:Y6,all three ternary devices showed improved power conversion efficiency(PCEs)compared to the binary system(PCE of 17.46%).The ternary OSCs based on BTA5-F-o achieved a champion PCE of 19.11%,while BTA5-F-m and BTA5-F-p realized PCEs of 18.65%and 18.45%,respectively.Mechanism studies have shown that the dipole moment of the BTA5-F-o end group is closer to that of the Y6 end group,despite the three isomers with almost identical energy levels and optical properties.It is indicated that the electron attraction ability of BTA5-F-o best matches that of Y6,which leads to the higher charge mobility,less charge recombination,and stronger exciton dissociation and extraction ability in the ternary blend system.This study suggests that rationally adjusting the position of substituents in the terminal group can be an effective way to construct nonfullerene vip acceptors to achieve highly efficient ternary OSCs.
基金funded by the Deanship of Scientific Research and Libraries,Princess Nourah bint Abdulrahman University,through the Program of Research Project Funding after Publication,grant No.(RPFAP-88-1445).
文摘Cooling system design applicable to more than one photovoltaic(PV)unit may be challenging due to the arrangement and geometry of the modules.Different cooling techniques are provided in this study to regulate the temperature of conductive panels that are arranged perpendicular to each other.The model uses two vented cavity systems and one L-shaped channel with ternary nanofluid enhanced non-uniform magnetic field.Their cooling performances and comparative results between different systems are provided.The finite element method is used to conduct a numerical analysis for a range of values of the following:the strength of themagnetic field(Hartmann number(Ha)between 0 and 50),the inclination of the magnetic field(γbetween 0 and 90),and the loading of nanoparticles in the base fluid(ϕbetween 0 and 0.03),taking into account both uniformand non-uniformmagnetic fields.For the L-shaped channel and vented cavities,vortex size is controlled by imposing magnetic field and adjusting its strength.Whether uniform or non-uniform magnetic field is applied affects the cooling performances for different cooling configurations.Temperature drops of the horizontal panel with different magnetic field strengths by using channel cooling,vented cavity-1 and vented cavity-2 systems for uniformmagnetic are 11℃,21.5℃,and 3℃when the reference case of Ha=0 is considered for the same cooling systems.However,they become 9.5℃,13.5℃,and 12.5℃when nonuniform magnetic field is used.In the presence of uniform magnetic field effects and changing its magnitude,the use of cooling channel in vented cavity-1 and vented cavity-2 systems results in temperature drops of 4℃,10.8℃,and 3.8℃for vertical panels.On the other hand,when non-uniform magnetic field effects are present,they become 0.5℃,2.1℃,and 9℃.For L-channel cooling,the average Nu for the horizontal panel is more affected byγ,andNu rises asγrises.With increasing nanoparticle loading of ternary nanofluid,the average panel surface temperature shows a linear drop.For the horizontal panel,the temperature declines for nanofluid at the highest loading are 4℃,10℃,and 12℃as compared to using only base fluid.The values of 5℃,7℃,and 11℃are obtained for the vertical panel.Different cooling systems’performance is estimated using artificial neural networks.The method captures the combined impact of applying non-uniformmagnetic field and nanofluid together on the cooling performancewhile accounting for varied cooling strategies for both panels.
基金supported by the National Natural Science Foundation of China(Nos.22090061,22488101,22475240,and 22231012)the State Key Laboratory of Catalysis(No.2024SKL-A-010).
文摘Separation of ternary C6 cyclic hydrocarbons,i.e.,benzene/cyclohexene/cyclohexane mixtures,is crucial but challenging in the petrochemical industry due to their extremely similar molecular sizes and physical properties.Here,we design and synthesize a new Zn-based metal azolate framework(MAF),MAF-40,with a threedimensional(3D)honeycomb-like framework and 1D sugar-coated-berry type pore channels.By virtue of the strong coordination bonds and abundant trifluoromethyl groups embedded in the pores,MAF-40 exhibits excellent thermal stability(up to 400℃)and acid-base stability(within a pH range of 3–11).Moreover,MAF-40 shows ultrahigh benzene selectivity(38.8)from the ternary benzene/cyclohexene/cyclohexane mixtures,attributed to the strong adsorption affinity from fluorine for benzene and markedly different vip diffusion limited by the small aperture,which are confirmed by computational simulations and infrared spectra.Thus,the results indicated that MAF-40 would be a candidate adsorbent for the separation and purification of benzene from C6 cyclic hydrocarbons,and this work provides a new insight of synthesizing stable MOF materials for separating multicomponent chemical mixtures.
基金funded by Universiti Teknikal Malaysia Melaka,through Fakulti Teknologi dan Kejuruteraan Mekanikal(FTKM)’s publication fund-K23003.
文摘This study investigates the heat transfer and flow dynamics of a ternary hybrid nanofluid comprising alumina,copper,and silica/titania nanoparticles dispersed in water.The analysis considers the effects of suction,magnetic field,and Joule heating over a permeable shrinking disk.Amathematicalmodel is developed and converted to a systemof differential equations using similarity transformation which then,solved numerically using the bvp4c solver in Matlab software.The study introduces a novel comparative analysis of alumina-copper-silica and alumina-coppertitania nanofluids,revealing distinct thermal conductivity behaviors and identifying critical suction values necessary for flow stabilization.Dual solutions are found within a specific range of parameters such that the minimum required suction values for flow stability,with S_(c)=1.2457 for alumina-copper-silica/water and S_(c)=1.2351 for alumina-coppertitania/water.The results indicate that increasing suction by 1%enhances the skin friction coefficient by up to 4.17%and improves heat transfer efficiency by approximately 1%,highlighting its crucial role in stabilizing the opposing flow induced by the shrinking disk.Additionally,the inclusion of 1%silica nanoparticles reduces both skin friction and heat transfer rate by approximately 0.28%and 0.85%,respectively,while 1%titania concentration increases skin friction by 3.02%but results in a slight heat transfer loss of up to 0.61%.These findings confirm the superior thermal performance of alumina-copper-titania/water,making it a promising candidate for enhanced cooling systems,energy-efficient heat exchangers,and industrial thermal management applications.
基金financially supported by the National Natural Science Foundation of China(Grant No.52402215)the Anhui Provincial Natural Science Foundation(2408085QB036)+1 种基金the Natural Science Research Project of Anhui Province Education Department(Grant Nos.2022AH050334,2022AH030046,2023AH051119)the Scientific Research Foundation of Anhui University of Technology for Talent Introduction(DT2200001211)。
文摘Sodium-ion batteries are the prominent device for stationary energy storage system and low-speed electric vehicles.However,the practical application is still limited by the unsatisfied performance and high cost of the cathode side,which strictly requires the development of high voltage,high capacity,and earth-abundant cathode material.Ni-Fe-Mn ternary layered oxide has been recognized as one of the most promising standard type of cathodes.However,the composition and phase structure on high-voltage characteristics have not been well investigated.Herein,selecting the typically high-voltage cathode of P2-Na_(0.67)Ni_(0.33)Mn_(0.67)O_(2)as a parent material,we fabricate ten Ni-Fe-Mn ternary layered oxides through replacing the Ni,Mn,or both Ni and Mn by Fe.The thermodynamically stable phase diagram for those materials is presented.The electrochemical properties for all the samples are investigated in detail.Three potential Ni-Fe-Mn ternary layered oxides are picked up considering the energy density,cycle stability,kinetics,cost price,and working voltage,which demonstrate great potential for surpassing the performance of lithium iron phosphate.The related electrochemical reaction and fading mechanism are well revealed.This work provides some new foundational Ni-Fe-Mn ternary layered materials for high-voltage sodium-ion batteries.
基金supported by the National Natural Science Foundation of China(22478167,22278419)the College Students Innovative Practice Plan of Jiangsu University(202410299160Y)+2 种基金the Youth Talent Cultivation Plan of Jiangsu Universitythe Key Core Technology Research(Social Development)Foundation of Suzhou(2023ss06)Collaborative Innovation Center for Water Treatment Technology and Materials and the Special Fund of Henan Key Laboratory of Water Pollution Control and Rehabilitation Technology(CJSZ2024010).
文摘Catalytic oxidation of biomass-derived 5-hydroxymethylfurfural(HMF)to 2,5-furandicarboxylic acid(FDCA,an alternative bioplastic monomer to petroleum-derived terephthalic acid),has been identified as an important biomass conversion reaction in bio-based polyester industry.However,it is still challenging to acquire a high FDCA yield from the selective oxidation of HMF at low temperatures.Herein,a ternary metal-based catalyst was prepared by loading AuPdPt noble metal nanoparticles on the oxygen-rich vacancy titanium dioxide layer deposited on natural clay mineral halloysite nanotubes(HNTs),and the catalytic activity was examined for air-oxidation of HMF to FDCA in water at ambient temperature(30℃).By adjusting the Au/Pd/Pt ratio,a 93.6%FDCA yield was achieved with the optimal Au_(0.5)Pd_(0.2)Pt_(0.3)/TiO_(2)@HNTs catalyst,which revealed an impressive FDCA formation rate of 67.58 mmol g^(-1)h^(-1)and an excellent TOF value of 17.54 h^(-1)under normal air pressure at 30℃,surpassing the performance of mono-and bimetallic-based catalysts.Theoretical calculation and catalytic performance study clarified the structure-activity relationship.It was found that the ternary metal and oxygen vacancies revealing synergistic enhancement of ambient temperature catalyzed HMF air-oxidation via electronic structure tuning and adsorption intensification.DFT and kinetics study demonstrated that the presence of ternary metal significantly improved the adsorption capacity of substrate and enhanced the rate-determining step of the key intermediate 5-hydroxymethyl-2-furanocarboxylic acid(HMFCA)oxidation when compared to mono-and bimetal.Additionally,the TiO_(2)@HNTs support with high oxygen vacancy concentration facilitated the adsorption of oxygen,synergistically working with the ternary metal to activate and low the energy barriers for the generation of superoxide radical,thus enhancing the FDCA formation.This work offers a novel strategy for designing ternary metal-based catalysts for low-energy catalytic oxidation reactions.
