We have examined the theoretical implications of combining two main and three auxiliary ligands to form several Ir(Ⅲ)complexes featuring a transition metal as their core atom to identify some appropriate organic ligh...We have examined the theoretical implications of combining two main and three auxiliary ligands to form several Ir(Ⅲ)complexes featuring a transition metal as their core atom to identify some appropriate organic lightemitting diode(OLED)materials.By utilizing electronic structure,frontier molecular orbitals,minimum single-line absorption,triplet excited states,and emission spectral data derived from the density functional theory,the usefulness of these Ir(Ⅲ)complexes,including(piq)_(2)Ir(acac),(piq)_(2)Ir(tmd),(piq)_(2)Ir(tpip),(fpiq)_(2)Ir(acac),(fpiq)_(2)Ir(tmd),and(fpiq)_(2)Ir(tpip),in OLEDs was examined,where piq=1-phenylisoquinoline,fpiq=1-(4-fluorophenyl)isoquinoline,acac=(3Z)-4-hydroxypent-3-en-2-one,tmd=(4Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one,and tpip=tetraphenylimido-diphosphonate.These complexes all have low-efficiency roll-off properties,especially(fpiq)_(2)Ir(tpip).Some researchers have successfully synthesized complexes extremely similar to(piq)_(2)Ir(acac)through the Suzuki-Miyaura coupling reaction.展开更多
Recent advancements in additive manufacturing(AM)have revolutionized the design and production of complex engineering microstructures.Despite these advancements,their mathematical modeling and computational analysis r...Recent advancements in additive manufacturing(AM)have revolutionized the design and production of complex engineering microstructures.Despite these advancements,their mathematical modeling and computational analysis remain significant challenges.This research aims to develop an effective computational method for analyzing the free vibration of functionally graded(FG)microplates under high temperatures while resting on a Pasternak foundation(PF).This formulation leverages a new thirdorder shear deformation theory(new TSDT)for improved accuracy without requiring shear correction factors.Additionally,the modified couple stress theory(MCST)is incorporated to account for sizedependent effects in microplates.The PF is characterized by two parameters including spring stiffness(k_(w))and shear layer stiffness(k_(s)).To validate the proposed method,the results obtained are compared with those of the existing literature.Furthermore,numerical examples explore the influence of various factors on the high-temperature free vibration of FG microplates.These factors include the length scale parameter(l),geometric dimensions,material properties,and the presence of the elastic foundation.The findings significantly enhance our comprehension of the free vibration of FG microplates in high thermal environments.In addition,the findings significantly enhance our comprehension of the free vibration of FG microplates in high thermal environments.In addition,the results of this research will have great potential in military and defense applications such as components of submarines,fighter aircraft,and missiles.展开更多
In this paper,the isogeometric analysis(IGA)method is employed to analyze the oscillation characteristics of functionally graded triply periodic minimal surface(FG-TPMS)curved-doubly shells integrated with magneto-ele...In this paper,the isogeometric analysis(IGA)method is employed to analyze the oscillation characteristics of functionally graded triply periodic minimal surface(FG-TPMS)curved-doubly shells integrated with magneto-electric surface layers(referred to as"FG-TPMS-MEE curved-doubly shells")subjected to low-velocity impact loads.This study presents low-velocity impact load model based on a single springmass(S-M)approach.The FG-TPMS-MEE curved-doubly shells are covered with two magneto-electric surface layers,while the core layer consists of three types:I-graph and Wrapped Package-graph(IWP),Gyroid(G),and Primitive(P),with various graded functions.These types are notable for their exceptional stiffness-to-weight ratios,enabling a wide range of potential applications.The Maxwell equations and electromagnetic boundary conditions are applied to compute the change in electric potentials and magnetic potentials.The equilibrium equations of the shell are derived from a refined higher-order shear deformation theory(HSDT),and the transient responses of the FG-TPMS-MEE curveddoubly shells are subsequently determined using Newmark's direct integration method.These results have applications in structural vibration control and the analysis of structures subjected to impact or explosive loads.Furthermore,this study provides a theoretical prediction of the low-velocity impact load and magneto-electric-elastic effects on the free vibration and transient response of FG-TPMS-MEE curved-doubly shells.展开更多
An analytical method for analyzing the thermal vibration of multi-directional functionally graded porous rectangular plates in fluid media with novel porosity patterns is developed in this study.Mechanical properties ...An analytical method for analyzing the thermal vibration of multi-directional functionally graded porous rectangular plates in fluid media with novel porosity patterns is developed in this study.Mechanical properties of MFG porous plates change according to the length,width,and thickness directions for various materials and the porosity distribution which can be widely applied in many fields of engineering and defence technology.Especially,new porous rules that depend on spatial coordinates and grading indexes are proposed in the present work.Applying Hamilton's principle and the refined higher-order shear deformation plate theory,the governing equation of motion of an MFG porous rectangular plate in a fluid medium(the fluid-plate system)is obtained.The fluid velocity potential is derived from the boundary conditions of the fluid-plate system and is used to compute the extra mass.The GalerkinVlasov solution is used to solve and give natural frequencies of MFG porous plates with various boundary conditions in a fluid medium.The validity and reliability of the suggested method are confirmed by comparing numerical results of the present work with those from available works in the literature.The effects of different parameters on the thermal vibration response of MFG porous rectangular plates are studied in detail.These findings demonstrate that the behavior of the structure within a liquid medium differs significantly from that within a vacuum medium.Thereby,they offer appropriate operational approaches for the structure when employed in various mediums.展开更多
The chemical compound 3-(N-ethylamino)isobutyl)trimethoxysilane(EAMS)modified titanium dioxide(TiO_(2)),producing EAMS-TiO_(2),which was encased in graphitic carbon nitride(GCN)and integrated into epoxy resin(EP).The ...The chemical compound 3-(N-ethylamino)isobutyl)trimethoxysilane(EAMS)modified titanium dioxide(TiO_(2)),producing EAMS-TiO_(2),which was encased in graphitic carbon nitride(GCN)and integrated into epoxy resin(EP).The protective properties of mild steel coated with this nanocomposite in a marine environment were assessedusing electrochemical techniques.Thermogravimetric analysis(TGA)and Cone calorimetry tests demonstrated thatGCN/EAMS-TiO_(2)significantly enhanced the flame retardancy of the epoxy coating,reducing peak heat release rate(PHRR)and total heat release(THR)values by 88%and 70%,respectively,compared to pure EP.Salt spray testsindicated reduced water absorption and improved corrosion resistance.The optimal concentration of 0.6 wt%GCNEAMS/TiO_(2)yielded the highest resistance,with the nanocomposite achieving a coating resistance of 7.50×10^(10)Ω·cm^(2)after 28 d in seawater.The surface resistance of EP-GCN/EAMS-TiO_(2)was over 99.9 times higher than pure EP after onehour in seawater.SECM analysis showed the lowest ferrous ion dissipation(1.0 nA)for EP-GCN/EAMS-TiO_(2)coatedsteel.FE-SEM and EDX analyses revealed improved breakdown products and a durable inert nanolayered covering.Thenanocomposite exhibited excellent water resistance(water contact angle of 167°)and strong mechanical properties,withadhesive strength increasing to 18.3 MPa after 28 d in seawater.EP-GCN/EAMS-TiO_(2)shows potential as a coatingmaterial for the shipping industry.展开更多
Polarons are widely considered to play a crucial role in the charge transport and photocatalytic performance of materials,but the mechanisms of their formation and the underlying driving factors remain a matter of con...Polarons are widely considered to play a crucial role in the charge transport and photocatalytic performance of materials,but the mechanisms of their formation and the underlying driving factors remain a matter of controversy.This study delves into the formation of polarons in different crystalline forms of TiO_(2) and their connection with the materials'structure.By employing density functional theory calculations with on-site Coulomb interaction correction(DFT+U),we provide a detailed analysis of the electronic polarization behavior in the anatase and rutile forms of TiO_(2).We focus on the polarization properties of defect-induced and photoexcited excess electrons on various TiO_(2) surfaces.The results reveal that the defect electrons can form small polarons on the anatase TiO_(2)(101)surface,while on the rutile TiO_(2)(110)surface,both small and large polarons(hybrid-state polarons)are formed.Photoexcited electrons are capable of forming both small and large polarons on the surfaces of both crystal types.The analysis indicates that the differences in polaron distribution are primarily determined by the intrinsic properties of the crystals;the structural and symmetry differences between anatase and rutile TiO_(2) lead to the distinct polaron behaviors.Further investigation suggests that the polarization behavior of defect electrons is also related to the arrangement of electron orbitals around the Ti atoms,while the polarization of photoexcited electrons is mainly facilitated by the lattice distortions.These findings elucidate the formation mechanisms of different types of polarons and may contribute to understanding the performance of TiO_(2)in different fields.展开更多
Brain functional networks model the brain's ability to exchange information across different regions,aiding in the understanding of the cognitive process of human visual attention during target searching,thereby c...Brain functional networks model the brain's ability to exchange information across different regions,aiding in the understanding of the cognitive process of human visual attention during target searching,thereby contributing to the advancement of camouflage evaluation.In this study,images with various camouflage effects were presented to observers to generate electroencephalography(EEG)signals,which were then used to construct a brain functional network.The topological parameters of the network were subsequently extracted and input into a machine learning model for training.The results indicate that most of the classifiers achieved accuracy rates exceeding 70%.Specifically,the Logistic algorithm achieved an accuracy of 81.67%.Therefore,it is possible to predict target camouflage effectiveness with high accuracy without the need to calculate discovery probability.The proposed method fully considers the aspects of human visual and cognitive processes,overcomes the subjectivity of human interpretation,and achieves stable and reliable accuracy.展开更多
The effect of functionalized graphene on the growth and development of Vicia faba L.was investigated by analyzing its impact on the composition and diversity of the microbial community in rhizosphere peat soil.Seedlin...The effect of functionalized graphene on the growth and development of Vicia faba L.was investigated by analyzing its impact on the composition and diversity of the microbial community in rhizosphere peat soil.Seedlings of V.faba planted in this peat soil were treated with either distilled water(CK)or 25 mg·L^(−1)(G25)of functionalized graphene solution.Results showed that the height and root length of V.faba seedlings in the G25 group were significantly larger than those in CK group.The microbial com-munity was analyzed by amplifying and sequencing the 16S rRNA gene V_(3)-V_(4) region of bacteria and internal transcribed spacer re-gion of fungi in rhizosphere soil using Illumina MiSeq technology.Alpha and beta diversity analysis indicated that functionalized graphene increased the richness and diversity of bacteria and fungi in the V.faba rhizosphere peat soil.The abundances of three ni-trogen cycling-related bacteria,Hydrogenophaga,Sphingomonas and Nitrosomonadaceae,were also altered after treatment with the functionalized graphene.The relative abundance of Basilicum,related to soil phosphorus solubilization,decreased in the fungal com-munity,while the relative abundance of Clonostachys and Dimorphospora,which exhibited strong biological control over numerous fungal plant pathogens,nematodes and insects,increased in the soil after functionalized graphene treatment.Redundancy analysis re-vealed that the potential of hydrogen(pH),organic matter,and total phosphorus contributed the most to the changes in bacterial and fungal community composition in the rhizosphere soil.Overall,our findings suggested that the addition of functionalized graphene altered the relative abundances of nitrogen and phosphorus cycling-related microorganisms in peat soil,promoting changes in the physicochemical properties of the soil and ultimately leading to the improved growth of V.faba plants.展开更多
Bay-site carboxyl functionalized perylene diimide derivative 1,7-COOH-PDI-C_(12)(PDI-COOH)was synthesized and distinct enhanced fluorescence was observed through combining with calcium ion(Ca^(2+))in THF/H_(2)O soluti...Bay-site carboxyl functionalized perylene diimide derivative 1,7-COOH-PDI-C_(12)(PDI-COOH)was synthesized and distinct enhanced fluorescence was observed through combining with calcium ion(Ca^(2+))in THF/H_(2)O solution.The assembly and fluorescence behavior of PDI-COOH/Ca^(2+)were studied in detail by changing hydration state with different concentrations.Based on the differences in assembly morphology and stoichiometric ratios of PDICOOH/Ca^(2+),we proposed the fluorescence emission mechanism of PDI-COOH/Ca^(2+)in THF/H_(2)O and THF,respectively.This work reveals a novel strategy of aggregated state fluorescence enhancement and reminds us of the important role of water in molecular fluorescence emission and assembly.展开更多
In this paper,we construct a power type functional which is the approximation functional of the Singular Trudinger-Moser functional.Moreover,we obtain the concentration level of the functional and show it converges to...In this paper,we construct a power type functional which is the approximation functional of the Singular Trudinger-Moser functional.Moreover,we obtain the concentration level of the functional and show it converges to the concentration level of singular Trudinger-Moser functional on the unit ball.展开更多
In this paper,we mainly focus on a type of nonlinear Choquard equations with nonconstant potential.Under appropriate hypotheses on potential function and nonlinear terms,we prove that the above Choquard equation with ...In this paper,we mainly focus on a type of nonlinear Choquard equations with nonconstant potential.Under appropriate hypotheses on potential function and nonlinear terms,we prove that the above Choquard equation with prescribed 2-norm has some normalized solutions by introducing variational methods.展开更多
Five-valued Boolean functions play an important role in the design of symmetric cryptography.While the design and properties of single-output almost optimal five-valued spectra Boolean functions have been extensively ...Five-valued Boolean functions play an important role in the design of symmetric cryptography.While the design and properties of single-output almost optimal five-valued spectra Boolean functions have been extensively studied over the past few decades,there has been limited research on the construction of almost optimal five-valued spectra vectorial Boolean functions.In this paper,we present a construction method for even-variable 2-output almost optimal five-valued spectra balanced Boolean functions,whose Walsh spectra values belong to the set{0,±2^(n/2),±2^(n/2+1)},at the same time,we discuss the existence of sufficient conditions in the construction.Additionally,this paper presents a novel construction method for balanced single-output Boolean functions with even variables featuring a special five-valued spectral structure,whose Walsh spectra values are constrained to the set{0,±2^(n/2),±3·2^(n/2)}.These functions provide new canonical examples for the study of Boolean function spectral theory.展开更多
This study aimed to investigate the effect of ultrasound-assisted alkaline extraction(UAE)(at 20 kHz and different powers of 0,200,300,400,500 and 600 W for 10 min)on the yield,structure and emulsifying properties of ...This study aimed to investigate the effect of ultrasound-assisted alkaline extraction(UAE)(at 20 kHz and different powers of 0,200,300,400,500 and 600 W for 10 min)on the yield,structure and emulsifying properties of chickpea protein isolate(CPI).Compared with the non-ultrasound group,ultrasound treatment at 400 W resulted in the largest increase in CPI yield,and both the particle size and turbidity decreased with increasing ultrasound power from 0 to 400 W.The scanning electron microscope results showed a uniform structural distribution of CPI.Moreover,itsα-helix content increased,β-sheet content decreased,and total sulfhydryl group content and endogenous fluorescence intensity rose,illustrating that UAE changed the secondary and tertiary structure of CPI.At 400 W,the solubility of the emulsion increased to 63.18%,and the best emulsifying properties were obtained;the emulsifying activity index(EAI)and emulsifying stability index(ESI)increased by 85.42%and 46.78%,respectively.Furthermore,the emulsion droplets formed were smaller and more uniform.In conclusion,proper UAE power conditions increased the extraction yield and protein content of CPI,and effectively improved its structure and emulsifying characteristics.展开更多
The microstructures and thermodynamic properties of mixed systems comprising pyridinium ionic liquid[HPy][BF_(4)]and acetonitrile at different mole fractions were studied using molecular dynamics simulation in this wo...The microstructures and thermodynamic properties of mixed systems comprising pyridinium ionic liquid[HPy][BF_(4)]and acetonitrile at different mole fractions were studied using molecular dynamics simulation in this work.The following properties were determined:density,self-diffusion coefficient,excess molar volume,and radial distribution function.The results show that with an increase in the mole fraction of[HPy][BF_(4)],the self-diffusion coefficient decreases.Additionally,the excess molar volume initially decreases,reaches a minimum,and then increases.The rules of radial distribution functions(RDFs)of characteristic atoms are different.With increasing the mole fraction of[HPy][BF_(4)],the first peak of the RDFs of HA1-F decreases,while that of CT6-CT6 rises at first and then decreases.This indicates that the solvent molecules affect the polar and non-polar regions of[HPy][BF_(4)]differently.展开更多
Objective Repetitive transcranial magnetic stimulation(rTMS)has demonstrated efficacy in enhancing neurocognitive performance in Alzheimer’s disease(AD),but the neurobiological mechanisms linking synaptic pathology,n...Objective Repetitive transcranial magnetic stimulation(rTMS)has demonstrated efficacy in enhancing neurocognitive performance in Alzheimer’s disease(AD),but the neurobiological mechanisms linking synaptic pathology,neural oscillatory dynamics,and brain network reorganization remain unclear.This investigation seeks to systematically evaluate the therapeutic potential of rTMS as a non-invasive neuromodulatory intervention through a multimodal framework integrating clinical assessments,molecular profiling,and neurophysiological monitoring.Methods In this prospective double-blind trial,12 AD patients underwent a 14-day protocol of 20 Hz rTMS,with comprehensive multimodal assessments performed pre-and postintervention.Cognitive functioning was quantified using the mini-mental state examination(MMSE)and Montreal cognitive assessment(MOCA),while daily living capacities and neuropsychiatric profiles were respectively evaluated through the activities of daily living(ADL)scale and combined neuropsychiatric inventory(NPI)-Hamilton depression rating scale(HAMD).Peripheral blood biomarkers,specifically Aβ1-40 and phosphorylated tau(p-tau181),were analyzed to investigate the effects of rTMS on molecular metabolism.Spectral power analysis was employed to investigate rTMS-induced modulations of neural rhythms in AD patients,while brain network analyses incorporating topological properties were conducted to examine stimulus-driven network reorganization.Furthermore,systematic assessment of correlations between cognitive scale scores,blood biomarkers,and network characteristics was performed to elucidate cross-modal therapeutic associations.Results Clinically,MMSE and MOCA scores improved significantly(P<0.05).Biomarker showed that Aβ1-40 level increased(P<0.05),contrasting with p-tau181 reduction.Moreover,the levels of Aβ1-40 were positively correlated with MMSE and MOCA scores.Post-intervention analyses revealed significant modulations in oscillatory power,characterized by pronounced reductions in delta(P<0.05)and theta bands(P<0.05),while concurrent enhancements were observed in alpha,beta,and gamma band activities(all P<0.05).Network analysis revealed frequency-specific reorganization:clustering coefficients were significantly decreased in delta,theta,and alpha bands(P<0.05),while global efficiency improvement was exclusively detected in the delta band(P<0.05).The alpha band demonstrated concurrent increases in average nodal degree(P<0.05)and characteristic path length reduction(P<0.05).Further research findings indicate that the changes in the clinical scale HAMD scores before and after rTMS stimulation are negatively correlated with the changes in the blood biomarkers Aβ1-40 and p-tau181.Additionally,the changes in the clinical scales MMSE and MoCA scores were negatively correlated with the changes in the node degree of the alpha frequency band and negatively correlated with the clustering coefficient of the delta frequency band.However,the changes in MMSE scores are positively correlated with the changes in global efficiency of both the delta and alpha frequency bands.Conclusion 20 Hz rTMS targeting dorsolateral prefrontal cortex(DLPFC)significantly improves cognitive function and enhances the metabolic clearance ofβ-amyloid and tau proteins in AD patients.This neurotherapeutic effect is mechanistically associated with rTMS-mediated frequency-selective neuromodulation,which enhances the connectivity of oscillatory networks through improved neuronal synchronization and optimized topological organization of functional brain networks.These findings not only support the efficacy of rTMS as an adjunctive therapy for AD but also underscore the importance of employing multiple assessment methods—including clinical scales,blood biomarkers,and EEG——in understanding and monitoring the progression of AD.This research provides a significant theoretical foundation and empirical evidence for further exploration of rTMS applications in AD treatment.展开更多
As the mining industry continues to expand and international oil prices increase,more rigorous demands are being placed on the design of mining equipment.Given this,there is an urgent need to develop new power-driven ...As the mining industry continues to expand and international oil prices increase,more rigorous demands are being placed on the design of mining equipment.Given this,there is an urgent need to develop new power-driven mining equipment to solve the problems of high energy consumption and insufficient power coupling of current equipment.This study proposed a design of a hybrid power system for underground Load Haul Dump(LHD).The proposed design integrated Quality Function Deployment(QFD)and Theory of Inventive Problem Solving(TRIZ).It identified 7 user requirements and 10 related technical features,formulated 11 innovative design solutions,and ultimately adopting an electric drive hybrid power scheme.This scheme effectively addressesd power transmission coupling problems and improve the efficiency of loaders.A 6 m³hybrid power loader prototype has been developed,which reduces operational energy consumption and advances the electrification and green,low-carbon evolution of mining equipment.展开更多
Aqueous zinc ion batteries are regarded as one of the most promising candidates for large-scale energy stor-age due to their high safety,cost-effectiveness,and environ-mental friendliness.However,uncontrolled zinc den...Aqueous zinc ion batteries are regarded as one of the most promising candidates for large-scale energy stor-age due to their high safety,cost-effectiveness,and environ-mental friendliness.However,uncontrolled zinc dendrite growth and side reactions of the zinc anode decrease the sta-bility of Zn batteries.We report the synthesis of an air-oxid-ized carbon nanotube(O-CNT)film by chemical vapor de-position followed by heat treatment in air which is used as a protective layer on the Zn foil to suppress zinc dendrite growth.The increase in the hydrophilicity of the O-CNT film caused by air oxidation facilitates zinc deposition between the film and the anode instead of deposition on the film surface.The porous structure of the O-CNT film homogenizes the Zn^(2+)ion flux and the electric field on the surface of the Zn foil,leading to the uniform deposition of Zn.As a result,a O-CNT@Zn symmetric cell has a much better cycling stability with a life of more than 3000 h at 1 mA cm^(−2) with a capacity of 1 mAh cm^(−2),and values of more than 2000 h and 1 mAh cm^(−2) at 5 mA cm^(−2).In addition,a O-CNT@Zn||Mn^(2+)inserted hydrated vanadium pentoxide(MnVOH)full cell has a better rate per-formance than a Zn||MnVOH cell,achieving a high discharge capacity of 194 mAh g^(−1) at a high current density of 8 A g^(−1).In a long-term cycling test,the O-CNT@Zn||MnVOH full cell has a capacity retention of 58.8%after 2000 cycles at a current density of 5 A·g^(−1).展开更多
This study constructs a function-private inner-product predicate encryption(FP-IPPE)and achieves standard enhanced function privacy.The enhanced function privacy guarantees that a predicate secret key skf reveals noth...This study constructs a function-private inner-product predicate encryption(FP-IPPE)and achieves standard enhanced function privacy.The enhanced function privacy guarantees that a predicate secret key skf reveals nothing about the predicate f,as long as f is drawn from an evasive distribution with sufficient entropy.The proposed scheme extends the group-based public-key function-private predicate encryption(FP-PE)for“small superset predicates”proposed by Bartusek et al.(Asiacrypt 19),to the setting of inner-product predicates.This is the first construction of public-key FP-PE with enhanced function privacy security beyond the equality predicates,which is previously proposed by Boneh et al.(CRYPTO 13).The proposed construction relies on bilinear groups,and the security is proved in the generic bilinear group model.展开更多
In the last decade,space solar power satellites(SSPSs)have been conceived to support net-zero carbon emissions and have attracted considerable attention.Electric energy is transmitted to the ground via a microwave pow...In the last decade,space solar power satellites(SSPSs)have been conceived to support net-zero carbon emissions and have attracted considerable attention.Electric energy is transmitted to the ground via a microwave power beam,a technology known as microwave power transmission(MPT).Due to the vast transmission distance of tens of thousands of kilometers,the power transmitting antenna array must span up to 1 kilometer in diameter.At the same time,the size of the rectifying array on the ground should extend over a few kilometers.This makes the MPT system of SSPSs significantly larger than the existing aerospace engineering system.To design and operate a rational MPT system,comprehensive optimization is required.Taking the space MPT system engineering into consideration,a novel multi-objective optimization function is proposed and further analyzed.The multi-objective optimization problem is modeled mathematically.Beam collection efficiency(BCE)is the primary factor,followed by the thermal management capability.Some tapers,designed to solve the conflict between BCE and the thermal problem,are reviewed.In addition to these two factors,rectenna design complexity is included as a functional factor in the optimization objective.Weight coefficients are assigned to these factors to prioritize them.Radiating planar arrays with different aperture illumination fields are studied,and their performances are compared using the multi-objective optimization function.Transmitting array size,rectifying array size,transmission distance,and transmitted power remaine constant in various cases,ensuring fair comparisons.The analysis results show that the proposed optimization function is effective in optimizing and selecting the MPT system architecture.It is also noted that the multi-objective optimization function can be expanded to include other factors in the future.展开更多
Malachite,being highly hydrophilic and difficult to be floated conventionally,is usually beneficiated by sulfidation flotation in industry.However,the complex crystal structure of malachite leads to the formation of v...Malachite,being highly hydrophilic and difficult to be floated conventionally,is usually beneficiated by sulfidation flotation in industry.However,the complex crystal structure of malachite leads to the formation of various fracture surfaces with distinct properties during crushing and grinding,resulting in surface anisotropy.In this study,we explored the surface anisotropy of malachite and further investigated its sulfidation mechanism from the coordination chemistry perspective,considering the influence of the Jahn-Teller effect on malachite sulfidation.Computational results reveal that the penta-coordinated Cu ions on the malachite(201)and(010)surfaces exhibit stronger activity compared to those on the malachite(201)surface.Additionally,the tetra-coordinated structure formed by HS^(−)adsorption on the malachite(010)and(201)surfaces is more stable,with more negative adsorption energy,compared to the hexa coordinated structure formed by HS−adsorption on the(201)surface.The sulfidized malachite surface has an additional pair ofπelectron and smaller HOMO(highest occupied molecular orbital)-LUMO(lowest unoccupied molecular orbital)gap with xanthate molecules,causing strongerπbackbonding with xanthate.This study provides new insights into the surface sulfidation mechanism of malachite and offers a theoretical reference for the design of targeted flotation reagents.展开更多
文摘We have examined the theoretical implications of combining two main and three auxiliary ligands to form several Ir(Ⅲ)complexes featuring a transition metal as their core atom to identify some appropriate organic lightemitting diode(OLED)materials.By utilizing electronic structure,frontier molecular orbitals,minimum single-line absorption,triplet excited states,and emission spectral data derived from the density functional theory,the usefulness of these Ir(Ⅲ)complexes,including(piq)_(2)Ir(acac),(piq)_(2)Ir(tmd),(piq)_(2)Ir(tpip),(fpiq)_(2)Ir(acac),(fpiq)_(2)Ir(tmd),and(fpiq)_(2)Ir(tpip),in OLEDs was examined,where piq=1-phenylisoquinoline,fpiq=1-(4-fluorophenyl)isoquinoline,acac=(3Z)-4-hydroxypent-3-en-2-one,tmd=(4Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one,and tpip=tetraphenylimido-diphosphonate.These complexes all have low-efficiency roll-off properties,especially(fpiq)_(2)Ir(tpip).Some researchers have successfully synthesized complexes extremely similar to(piq)_(2)Ir(acac)through the Suzuki-Miyaura coupling reaction.
文摘Recent advancements in additive manufacturing(AM)have revolutionized the design and production of complex engineering microstructures.Despite these advancements,their mathematical modeling and computational analysis remain significant challenges.This research aims to develop an effective computational method for analyzing the free vibration of functionally graded(FG)microplates under high temperatures while resting on a Pasternak foundation(PF).This formulation leverages a new thirdorder shear deformation theory(new TSDT)for improved accuracy without requiring shear correction factors.Additionally,the modified couple stress theory(MCST)is incorporated to account for sizedependent effects in microplates.The PF is characterized by two parameters including spring stiffness(k_(w))and shear layer stiffness(k_(s)).To validate the proposed method,the results obtained are compared with those of the existing literature.Furthermore,numerical examples explore the influence of various factors on the high-temperature free vibration of FG microplates.These factors include the length scale parameter(l),geometric dimensions,material properties,and the presence of the elastic foundation.The findings significantly enhance our comprehension of the free vibration of FG microplates in high thermal environments.In addition,the findings significantly enhance our comprehension of the free vibration of FG microplates in high thermal environments.In addition,the results of this research will have great potential in military and defense applications such as components of submarines,fighter aircraft,and missiles.
文摘In this paper,the isogeometric analysis(IGA)method is employed to analyze the oscillation characteristics of functionally graded triply periodic minimal surface(FG-TPMS)curved-doubly shells integrated with magneto-electric surface layers(referred to as"FG-TPMS-MEE curved-doubly shells")subjected to low-velocity impact loads.This study presents low-velocity impact load model based on a single springmass(S-M)approach.The FG-TPMS-MEE curved-doubly shells are covered with two magneto-electric surface layers,while the core layer consists of three types:I-graph and Wrapped Package-graph(IWP),Gyroid(G),and Primitive(P),with various graded functions.These types are notable for their exceptional stiffness-to-weight ratios,enabling a wide range of potential applications.The Maxwell equations and electromagnetic boundary conditions are applied to compute the change in electric potentials and magnetic potentials.The equilibrium equations of the shell are derived from a refined higher-order shear deformation theory(HSDT),and the transient responses of the FG-TPMS-MEE curveddoubly shells are subsequently determined using Newmark's direct integration method.These results have applications in structural vibration control and the analysis of structures subjected to impact or explosive loads.Furthermore,this study provides a theoretical prediction of the low-velocity impact load and magneto-electric-elastic effects on the free vibration and transient response of FG-TPMS-MEE curved-doubly shells.
文摘An analytical method for analyzing the thermal vibration of multi-directional functionally graded porous rectangular plates in fluid media with novel porosity patterns is developed in this study.Mechanical properties of MFG porous plates change according to the length,width,and thickness directions for various materials and the porosity distribution which can be widely applied in many fields of engineering and defence technology.Especially,new porous rules that depend on spatial coordinates and grading indexes are proposed in the present work.Applying Hamilton's principle and the refined higher-order shear deformation plate theory,the governing equation of motion of an MFG porous rectangular plate in a fluid medium(the fluid-plate system)is obtained.The fluid velocity potential is derived from the boundary conditions of the fluid-plate system and is used to compute the extra mass.The GalerkinVlasov solution is used to solve and give natural frequencies of MFG porous plates with various boundary conditions in a fluid medium.The validity and reliability of the suggested method are confirmed by comparing numerical results of the present work with those from available works in the literature.The effects of different parameters on the thermal vibration response of MFG porous rectangular plates are studied in detail.These findings demonstrate that the behavior of the structure within a liquid medium differs significantly from that within a vacuum medium.Thereby,they offer appropriate operational approaches for the structure when employed in various mediums.
文摘The chemical compound 3-(N-ethylamino)isobutyl)trimethoxysilane(EAMS)modified titanium dioxide(TiO_(2)),producing EAMS-TiO_(2),which was encased in graphitic carbon nitride(GCN)and integrated into epoxy resin(EP).The protective properties of mild steel coated with this nanocomposite in a marine environment were assessedusing electrochemical techniques.Thermogravimetric analysis(TGA)and Cone calorimetry tests demonstrated thatGCN/EAMS-TiO_(2)significantly enhanced the flame retardancy of the epoxy coating,reducing peak heat release rate(PHRR)and total heat release(THR)values by 88%and 70%,respectively,compared to pure EP.Salt spray testsindicated reduced water absorption and improved corrosion resistance.The optimal concentration of 0.6 wt%GCNEAMS/TiO_(2)yielded the highest resistance,with the nanocomposite achieving a coating resistance of 7.50×10^(10)Ω·cm^(2)after 28 d in seawater.The surface resistance of EP-GCN/EAMS-TiO_(2)was over 99.9 times higher than pure EP after onehour in seawater.SECM analysis showed the lowest ferrous ion dissipation(1.0 nA)for EP-GCN/EAMS-TiO_(2)coatedsteel.FE-SEM and EDX analyses revealed improved breakdown products and a durable inert nanolayered covering.Thenanocomposite exhibited excellent water resistance(water contact angle of 167°)and strong mechanical properties,withadhesive strength increasing to 18.3 MPa after 28 d in seawater.EP-GCN/EAMS-TiO_(2)shows potential as a coatingmaterial for the shipping industry.
文摘Polarons are widely considered to play a crucial role in the charge transport and photocatalytic performance of materials,but the mechanisms of their formation and the underlying driving factors remain a matter of controversy.This study delves into the formation of polarons in different crystalline forms of TiO_(2) and their connection with the materials'structure.By employing density functional theory calculations with on-site Coulomb interaction correction(DFT+U),we provide a detailed analysis of the electronic polarization behavior in the anatase and rutile forms of TiO_(2).We focus on the polarization properties of defect-induced and photoexcited excess electrons on various TiO_(2) surfaces.The results reveal that the defect electrons can form small polarons on the anatase TiO_(2)(101)surface,while on the rutile TiO_(2)(110)surface,both small and large polarons(hybrid-state polarons)are formed.Photoexcited electrons are capable of forming both small and large polarons on the surfaces of both crystal types.The analysis indicates that the differences in polaron distribution are primarily determined by the intrinsic properties of the crystals;the structural and symmetry differences between anatase and rutile TiO_(2) lead to the distinct polaron behaviors.Further investigation suggests that the polarization behavior of defect electrons is also related to the arrangement of electron orbitals around the Ti atoms,while the polarization of photoexcited electrons is mainly facilitated by the lattice distortions.These findings elucidate the formation mechanisms of different types of polarons and may contribute to understanding the performance of TiO_(2)in different fields.
基金sponsored by the National Defense Science and Technology Key Laboratory Fund(Grant No.61422062205)the Equipment Pre-Research Fund(Grant No.JCKYS2022LD9)。
文摘Brain functional networks model the brain's ability to exchange information across different regions,aiding in the understanding of the cognitive process of human visual attention during target searching,thereby contributing to the advancement of camouflage evaluation.In this study,images with various camouflage effects were presented to observers to generate electroencephalography(EEG)signals,which were then used to construct a brain functional network.The topological parameters of the network were subsequently extracted and input into a machine learning model for training.The results indicate that most of the classifiers achieved accuracy rates exceeding 70%.Specifically,the Logistic algorithm achieved an accuracy of 81.67%.Therefore,it is possible to predict target camouflage effectiveness with high accuracy without the need to calculate discovery probability.The proposed method fully considers the aspects of human visual and cognitive processes,overcomes the subjectivity of human interpretation,and achieves stable and reliable accuracy.
文摘The effect of functionalized graphene on the growth and development of Vicia faba L.was investigated by analyzing its impact on the composition and diversity of the microbial community in rhizosphere peat soil.Seedlings of V.faba planted in this peat soil were treated with either distilled water(CK)or 25 mg·L^(−1)(G25)of functionalized graphene solution.Results showed that the height and root length of V.faba seedlings in the G25 group were significantly larger than those in CK group.The microbial com-munity was analyzed by amplifying and sequencing the 16S rRNA gene V_(3)-V_(4) region of bacteria and internal transcribed spacer re-gion of fungi in rhizosphere soil using Illumina MiSeq technology.Alpha and beta diversity analysis indicated that functionalized graphene increased the richness and diversity of bacteria and fungi in the V.faba rhizosphere peat soil.The abundances of three ni-trogen cycling-related bacteria,Hydrogenophaga,Sphingomonas and Nitrosomonadaceae,were also altered after treatment with the functionalized graphene.The relative abundance of Basilicum,related to soil phosphorus solubilization,decreased in the fungal com-munity,while the relative abundance of Clonostachys and Dimorphospora,which exhibited strong biological control over numerous fungal plant pathogens,nematodes and insects,increased in the soil after functionalized graphene treatment.Redundancy analysis re-vealed that the potential of hydrogen(pH),organic matter,and total phosphorus contributed the most to the changes in bacterial and fungal community composition in the rhizosphere soil.Overall,our findings suggested that the addition of functionalized graphene altered the relative abundances of nitrogen and phosphorus cycling-related microorganisms in peat soil,promoting changes in the physicochemical properties of the soil and ultimately leading to the improved growth of V.faba plants.
文摘Bay-site carboxyl functionalized perylene diimide derivative 1,7-COOH-PDI-C_(12)(PDI-COOH)was synthesized and distinct enhanced fluorescence was observed through combining with calcium ion(Ca^(2+))in THF/H_(2)O solution.The assembly and fluorescence behavior of PDI-COOH/Ca^(2+)were studied in detail by changing hydration state with different concentrations.Based on the differences in assembly morphology and stoichiometric ratios of PDICOOH/Ca^(2+),we proposed the fluorescence emission mechanism of PDI-COOH/Ca^(2+)in THF/H_(2)O and THF,respectively.This work reveals a novel strategy of aggregated state fluorescence enhancement and reminds us of the important role of water in molecular fluorescence emission and assembly.
文摘In this paper,we construct a power type functional which is the approximation functional of the Singular Trudinger-Moser functional.Moreover,we obtain the concentration level of the functional and show it converges to the concentration level of singular Trudinger-Moser functional on the unit ball.
基金Supported by the National Natural Science Foundation of China(11671403,11671236,12101192)Henan Provincial General Natural Science Foundation Project(232300420113)。
文摘In this paper,we mainly focus on a type of nonlinear Choquard equations with nonconstant potential.Under appropriate hypotheses on potential function and nonlinear terms,we prove that the above Choquard equation with prescribed 2-norm has some normalized solutions by introducing variational methods.
基金National Natural Science Foundation of China(62272360)。
文摘Five-valued Boolean functions play an important role in the design of symmetric cryptography.While the design and properties of single-output almost optimal five-valued spectra Boolean functions have been extensively studied over the past few decades,there has been limited research on the construction of almost optimal five-valued spectra vectorial Boolean functions.In this paper,we present a construction method for even-variable 2-output almost optimal five-valued spectra balanced Boolean functions,whose Walsh spectra values belong to the set{0,±2^(n/2),±2^(n/2+1)},at the same time,we discuss the existence of sufficient conditions in the construction.Additionally,this paper presents a novel construction method for balanced single-output Boolean functions with even variables featuring a special five-valued spectral structure,whose Walsh spectra values are constrained to the set{0,±2^(n/2),±3·2^(n/2)}.These functions provide new canonical examples for the study of Boolean function spectral theory.
文摘This study aimed to investigate the effect of ultrasound-assisted alkaline extraction(UAE)(at 20 kHz and different powers of 0,200,300,400,500 and 600 W for 10 min)on the yield,structure and emulsifying properties of chickpea protein isolate(CPI).Compared with the non-ultrasound group,ultrasound treatment at 400 W resulted in the largest increase in CPI yield,and both the particle size and turbidity decreased with increasing ultrasound power from 0 to 400 W.The scanning electron microscope results showed a uniform structural distribution of CPI.Moreover,itsα-helix content increased,β-sheet content decreased,and total sulfhydryl group content and endogenous fluorescence intensity rose,illustrating that UAE changed the secondary and tertiary structure of CPI.At 400 W,the solubility of the emulsion increased to 63.18%,and the best emulsifying properties were obtained;the emulsifying activity index(EAI)and emulsifying stability index(ESI)increased by 85.42%and 46.78%,respectively.Furthermore,the emulsion droplets formed were smaller and more uniform.In conclusion,proper UAE power conditions increased the extraction yield and protein content of CPI,and effectively improved its structure and emulsifying characteristics.
文摘The microstructures and thermodynamic properties of mixed systems comprising pyridinium ionic liquid[HPy][BF_(4)]and acetonitrile at different mole fractions were studied using molecular dynamics simulation in this work.The following properties were determined:density,self-diffusion coefficient,excess molar volume,and radial distribution function.The results show that with an increase in the mole fraction of[HPy][BF_(4)],the self-diffusion coefficient decreases.Additionally,the excess molar volume initially decreases,reaches a minimum,and then increases.The rules of radial distribution functions(RDFs)of characteristic atoms are different.With increasing the mole fraction of[HPy][BF_(4)],the first peak of the RDFs of HA1-F decreases,while that of CT6-CT6 rises at first and then decreases.This indicates that the solvent molecules affect the polar and non-polar regions of[HPy][BF_(4)]differently.
文摘Objective Repetitive transcranial magnetic stimulation(rTMS)has demonstrated efficacy in enhancing neurocognitive performance in Alzheimer’s disease(AD),but the neurobiological mechanisms linking synaptic pathology,neural oscillatory dynamics,and brain network reorganization remain unclear.This investigation seeks to systematically evaluate the therapeutic potential of rTMS as a non-invasive neuromodulatory intervention through a multimodal framework integrating clinical assessments,molecular profiling,and neurophysiological monitoring.Methods In this prospective double-blind trial,12 AD patients underwent a 14-day protocol of 20 Hz rTMS,with comprehensive multimodal assessments performed pre-and postintervention.Cognitive functioning was quantified using the mini-mental state examination(MMSE)and Montreal cognitive assessment(MOCA),while daily living capacities and neuropsychiatric profiles were respectively evaluated through the activities of daily living(ADL)scale and combined neuropsychiatric inventory(NPI)-Hamilton depression rating scale(HAMD).Peripheral blood biomarkers,specifically Aβ1-40 and phosphorylated tau(p-tau181),were analyzed to investigate the effects of rTMS on molecular metabolism.Spectral power analysis was employed to investigate rTMS-induced modulations of neural rhythms in AD patients,while brain network analyses incorporating topological properties were conducted to examine stimulus-driven network reorganization.Furthermore,systematic assessment of correlations between cognitive scale scores,blood biomarkers,and network characteristics was performed to elucidate cross-modal therapeutic associations.Results Clinically,MMSE and MOCA scores improved significantly(P<0.05).Biomarker showed that Aβ1-40 level increased(P<0.05),contrasting with p-tau181 reduction.Moreover,the levels of Aβ1-40 were positively correlated with MMSE and MOCA scores.Post-intervention analyses revealed significant modulations in oscillatory power,characterized by pronounced reductions in delta(P<0.05)and theta bands(P<0.05),while concurrent enhancements were observed in alpha,beta,and gamma band activities(all P<0.05).Network analysis revealed frequency-specific reorganization:clustering coefficients were significantly decreased in delta,theta,and alpha bands(P<0.05),while global efficiency improvement was exclusively detected in the delta band(P<0.05).The alpha band demonstrated concurrent increases in average nodal degree(P<0.05)and characteristic path length reduction(P<0.05).Further research findings indicate that the changes in the clinical scale HAMD scores before and after rTMS stimulation are negatively correlated with the changes in the blood biomarkers Aβ1-40 and p-tau181.Additionally,the changes in the clinical scales MMSE and MoCA scores were negatively correlated with the changes in the node degree of the alpha frequency band and negatively correlated with the clustering coefficient of the delta frequency band.However,the changes in MMSE scores are positively correlated with the changes in global efficiency of both the delta and alpha frequency bands.Conclusion 20 Hz rTMS targeting dorsolateral prefrontal cortex(DLPFC)significantly improves cognitive function and enhances the metabolic clearance ofβ-amyloid and tau proteins in AD patients.This neurotherapeutic effect is mechanistically associated with rTMS-mediated frequency-selective neuromodulation,which enhances the connectivity of oscillatory networks through improved neuronal synchronization and optimized topological organization of functional brain networks.These findings not only support the efficacy of rTMS as an adjunctive therapy for AD but also underscore the importance of employing multiple assessment methods—including clinical scales,blood biomarkers,and EEG——in understanding and monitoring the progression of AD.This research provides a significant theoretical foundation and empirical evidence for further exploration of rTMS applications in AD treatment.
文摘As the mining industry continues to expand and international oil prices increase,more rigorous demands are being placed on the design of mining equipment.Given this,there is an urgent need to develop new power-driven mining equipment to solve the problems of high energy consumption and insufficient power coupling of current equipment.This study proposed a design of a hybrid power system for underground Load Haul Dump(LHD).The proposed design integrated Quality Function Deployment(QFD)and Theory of Inventive Problem Solving(TRIZ).It identified 7 user requirements and 10 related technical features,formulated 11 innovative design solutions,and ultimately adopting an electric drive hybrid power scheme.This scheme effectively addressesd power transmission coupling problems and improve the efficiency of loaders.A 6 m³hybrid power loader prototype has been developed,which reduces operational energy consumption and advances the electrification and green,low-carbon evolution of mining equipment.
基金supported by the National Natural Science Foundation of China(22179093 and21905202)。
文摘Aqueous zinc ion batteries are regarded as one of the most promising candidates for large-scale energy stor-age due to their high safety,cost-effectiveness,and environ-mental friendliness.However,uncontrolled zinc dendrite growth and side reactions of the zinc anode decrease the sta-bility of Zn batteries.We report the synthesis of an air-oxid-ized carbon nanotube(O-CNT)film by chemical vapor de-position followed by heat treatment in air which is used as a protective layer on the Zn foil to suppress zinc dendrite growth.The increase in the hydrophilicity of the O-CNT film caused by air oxidation facilitates zinc deposition between the film and the anode instead of deposition on the film surface.The porous structure of the O-CNT film homogenizes the Zn^(2+)ion flux and the electric field on the surface of the Zn foil,leading to the uniform deposition of Zn.As a result,a O-CNT@Zn symmetric cell has a much better cycling stability with a life of more than 3000 h at 1 mA cm^(−2) with a capacity of 1 mAh cm^(−2),and values of more than 2000 h and 1 mAh cm^(−2) at 5 mA cm^(−2).In addition,a O-CNT@Zn||Mn^(2+)inserted hydrated vanadium pentoxide(MnVOH)full cell has a better rate per-formance than a Zn||MnVOH cell,achieving a high discharge capacity of 194 mAh g^(−1) at a high current density of 8 A g^(−1).In a long-term cycling test,the O-CNT@Zn||MnVOH full cell has a capacity retention of 58.8%after 2000 cycles at a current density of 5 A·g^(−1).
基金National Key Research and Development Program of China(2021YFB3101402)National Natural Science Foundation of China(62202294)。
文摘This study constructs a function-private inner-product predicate encryption(FP-IPPE)and achieves standard enhanced function privacy.The enhanced function privacy guarantees that a predicate secret key skf reveals nothing about the predicate f,as long as f is drawn from an evasive distribution with sufficient entropy.The proposed scheme extends the group-based public-key function-private predicate encryption(FP-PE)for“small superset predicates”proposed by Bartusek et al.(Asiacrypt 19),to the setting of inner-product predicates.This is the first construction of public-key FP-PE with enhanced function privacy security beyond the equality predicates,which is previously proposed by Boneh et al.(CRYPTO 13).The proposed construction relies on bilinear groups,and the security is proved in the generic bilinear group model.
文摘In the last decade,space solar power satellites(SSPSs)have been conceived to support net-zero carbon emissions and have attracted considerable attention.Electric energy is transmitted to the ground via a microwave power beam,a technology known as microwave power transmission(MPT).Due to the vast transmission distance of tens of thousands of kilometers,the power transmitting antenna array must span up to 1 kilometer in diameter.At the same time,the size of the rectifying array on the ground should extend over a few kilometers.This makes the MPT system of SSPSs significantly larger than the existing aerospace engineering system.To design and operate a rational MPT system,comprehensive optimization is required.Taking the space MPT system engineering into consideration,a novel multi-objective optimization function is proposed and further analyzed.The multi-objective optimization problem is modeled mathematically.Beam collection efficiency(BCE)is the primary factor,followed by the thermal management capability.Some tapers,designed to solve the conflict between BCE and the thermal problem,are reviewed.In addition to these two factors,rectenna design complexity is included as a functional factor in the optimization objective.Weight coefficients are assigned to these factors to prioritize them.Radiating planar arrays with different aperture illumination fields are studied,and their performances are compared using the multi-objective optimization function.Transmitting array size,rectifying array size,transmission distance,and transmitted power remaine constant in various cases,ensuring fair comparisons.The analysis results show that the proposed optimization function is effective in optimizing and selecting the MPT system architecture.It is also noted that the multi-objective optimization function can be expanded to include other factors in the future.
基金Projects(52074356,U22A20170)supported by the National Natural Science Foundation of ChinaProject(2022YFC2904503)supported by the National Key R&D Program of China+4 种基金Project(2023SK2061)supported by the Special Fund for the Construction of Hunan Innovative Province,ChinaProject(2023CXQD002)supported by the Innovation-driven Project of Central South University,ChinaProject(2022RC1183)supported by the Science and Technology Innovation Program of Hunan Province,ChinaProject(kq2009005)supported by the Changsha Science and Technology Project(Changsha Outstanding Innovative Youth Training Program),ChinaProject supported by the High-performance Computing Centers of Central South University,China。
文摘Malachite,being highly hydrophilic and difficult to be floated conventionally,is usually beneficiated by sulfidation flotation in industry.However,the complex crystal structure of malachite leads to the formation of various fracture surfaces with distinct properties during crushing and grinding,resulting in surface anisotropy.In this study,we explored the surface anisotropy of malachite and further investigated its sulfidation mechanism from the coordination chemistry perspective,considering the influence of the Jahn-Teller effect on malachite sulfidation.Computational results reveal that the penta-coordinated Cu ions on the malachite(201)and(010)surfaces exhibit stronger activity compared to those on the malachite(201)surface.Additionally,the tetra-coordinated structure formed by HS^(−)adsorption on the malachite(010)and(201)surfaces is more stable,with more negative adsorption energy,compared to the hexa coordinated structure formed by HS−adsorption on the(201)surface.The sulfidized malachite surface has an additional pair ofπelectron and smaller HOMO(highest occupied molecular orbital)-LUMO(lowest unoccupied molecular orbital)gap with xanthate molecules,causing strongerπbackbonding with xanthate.This study provides new insights into the surface sulfidation mechanism of malachite and offers a theoretical reference for the design of targeted flotation reagents.
