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
The highly selective catalytic hydrogenation of halogenated nitroaromatics was achieved by employing Pd‑based catalysts that were co‑modified with organic and inorganic ligands.It was demonstrated that the catalysts c...The highly selective catalytic hydrogenation of halogenated nitroaromatics was achieved by employing Pd‑based catalysts that were co‑modified with organic and inorganic ligands.It was demonstrated that the catalysts contained Pd species in mixed valence states,with high valence Pd at the metal‑support interface and zero valence Pd at the metal surface.While the strong coordination of triphenylphosphine(PPh3)to Pd0 on the Pd surface prevents the adsorption of halogenated nitroaromatics and thus dehalogenation,the coordination of sodium metavanadate(NaVO3)to high‑valence Pd sites at the interface helps to activate H2 in a heterolytic pathway for the selective hydrogenation of nitro‑groups.The excellent catalytic performance of the interfacial active sites enables the selective hydrogenation of a wide range of halogenated nitroaromatics.展开更多
Group testing is a method that can be used to estimate the prevalence of rare infectious diseases,which can effectively save time and reduce costs compared to the method of random sampling.However,previous literature ...Group testing is a method that can be used to estimate the prevalence of rare infectious diseases,which can effectively save time and reduce costs compared to the method of random sampling.However,previous literature only demonstrated the optimality of group testing strategy while estimating prevalence under some strong assumptions.This article weakens the assumption of misclassification rate in the previous literature,considers the misclassification rate of the infected samples as a differentiable function of the pool size,and explores some optimal properties of group testing for estimating prevalence in the presence of differential misclassification conforming to this assumption.This article theoretically demonstrates that the group testing strategy performs better than the sample by sample procedure in estimating disease prevalence when the total number of sample pools is given or the size of the test population is determined.Numerical simulation experiments were conducted to evaluate the performance of group tests in estimating prevalence in the presence of dilution effect.展开更多
Experimental evidence has indicated that clay exhibits strain-softening response under undrained compression following anisotropic consolidation.The purpose of this work was to propose a modeling method under critical...Experimental evidence has indicated that clay exhibits strain-softening response under undrained compression following anisotropic consolidation.The purpose of this work was to propose a modeling method under critical state theory of soil mechanics.Based on experimental data on different types of clay,a simple double-surface model was developed considering explicitly the location of critical state by incorporating the density state into constitutive equations.The model was then used to simulate undrained triaxial compression tests performed on isotropically and anisotropically consolidated samples with different stress ratios.The predictions were compared with experimental results.All simulations demonstrate that the proposed approach is capable of describing the drained and undrained compression behaviors following isotropic and anisotropic consolidations.展开更多
In this study,the micro-failure process and failure mechanism of a typical brittle rock under uniaxial compression are investigated via continuous real-time measurement of wave velocities.The experimental results indi...In this study,the micro-failure process and failure mechanism of a typical brittle rock under uniaxial compression are investigated via continuous real-time measurement of wave velocities.The experimental results indicate that the evolutions of wave velocities became progressively anisotropic under uniaxial loading due to the direction-dependent development of micro-damage.A wave velocity model considering the inner anisotropic crack evolution is proposed to accurately describe the variations of wave velocities during uniaxial compression testing.Based on which,the effective elastic parameters are inferred by a transverse isotropic constitutive model,and the evolutions of the crack density are inversed using a self-consistent damage model.It is found that the propagation of axial cracks dominates the failure process of brittle rock under uniaxial loading and oblique shear cracks develop with the appearance of macrocrack.展开更多
Transition metal dichalcogenides are interesting candidates as photocatalysts for hydrogen evolution reaction.The MnPSe_(3)/WS_(2) heterostructure is hence studied here with first principles calculations by exploring ...Transition metal dichalcogenides are interesting candidates as photocatalysts for hydrogen evolution reaction.The MnPSe_(3)/WS_(2) heterostructure is hence studied here with first principles calculations by exploring its electronic properties under the application of an electric field.It is discovered that the band gap will decrease from the WS_(2) monolayer to the MnPSe_(3)/WS_(2) heterostructure with Perdew-Burke-Ernzerhof functional,while increase slightly when electron correlation is involved.The conduction band minimum of the heterostructure is determined by the MnPSe3 layer,while the valence band maximum is contributed by the WS_(2)layer.The band edges and band gap suggest that the heterostructure will have good photocatalytic properties for water splitting.Moreover,comparing to monolayer WS_(2),the light absorption in both the ultraviolet and visible regions will be enhanced.When an electric field is present,a linear relation is observed between the electric field and the band gap within specific range,which can thus modulate the photocatalytic performance of this heterostructure.展开更多
A novel rcgularization-based approach is presented for super-resolution reconstruction in order to achieve good tradeoff between noise removal and edge preservation. The method is developed by using L1 norm as data fi...A novel rcgularization-based approach is presented for super-resolution reconstruction in order to achieve good tradeoff between noise removal and edge preservation. The method is developed by using L1 norm as data fidelity term and anisotropic fourth-order diffusion model as a regularization item to constrain the smoothness of the reconstructed images. To evaluate and prove the performance of the proposed method, series of experiments and comparisons with some existing methods including bi-cubic interpolation method and bilateral total variation method are carried out. Numerical results on synthetic data show that the PSNR improvement of the proposed method is approximately 1.0906 dB on average compared to bilateral total variation method, and the results on real videos indicate that the proposed algorithm is also effective in terms of removing visual artifacts and preserving edges in restored images.展开更多
Geogrid has been extensively used in geotechnical engineering practice due to its effectiveness and economy. Deep insight into the interaction between the backfill soil and the geogrid is of great importance for prope...Geogrid has been extensively used in geotechnical engineering practice due to its effectiveness and economy. Deep insight into the interaction between the backfill soil and the geogrid is of great importance for proper design and construction of geogrid reinforced earth structures. Based on the calibrated model of sand and geogrid, a series of numerical pullout tests are conducted using PFC^(3D) under special considerations of particle angularity and aperture geometry of the geogrid. In this work, interface characteristics regarding the displacement and contact force developed among particles and the deformation and force distribution along the geogrid are all visualized with PFC^(3D) simulations so that new understanding on how geogrid-soil interaction develops under pullout loads can be obtained. Meanwhile, a new variable named fabric anisotropy coefficient is introduced to evaluate the inherent relationship between macroscopic strength and microscopic fabric anisotropy. A correlation analysis is adopted to compare the accuracy between the newly-proposed coefficient and the most commonly used one. Furthermore, additional pullout tests on geogrid with four different joint protrusion heights have been conducted to investigate what extent and how vertical reinforcement elements may result in reinforcement effects from perspectives of bearing resistance contribution, energy dissipation, as well as volumetric response. Numerical results show that both the magnitude and the directional variation of normal contact forces govern the development of macroscopic strength and the reinforcing effects of joint protrusion height can be attributed to the accelerated energy dissipation across the particle assembly and the intensive mobilization of the geogrid.展开更多
In order to avoid severe performance degradation led by the inter-cell interference (ICI) in orthogonal frequency division multiple access (OFDMA) systems with a frequency reused factor (FRF) of 1,distributed schedule...In order to avoid severe performance degradation led by the inter-cell interference (ICI) in orthogonal frequency division multiple access (OFDMA) systems with a frequency reused factor (FRF) of 1,distributed schedule algorithm (DS-OCS) and distributed proportional fairness schedule algorithm (DPFS-OCS) based on orthogonal complement space (OCS) were proposed. The first right and left singular vectors of the channel that the user experienced were selected as the transmitting and receiving beamforming vectors. An interference space was spanned by the left singular vectors of the entire interference users in the same channel. The most suitable user lay in the OCS of the interference space was scheduled to avoid suffering interference from neighboring cells based on the criterion of system capacity maximizing and proportional fairness. The simulation results show that the average system capacity can be improved by 2%-4% compared with the DS-OCS algorithm with the Max C/I algorithm,by 6%-10% compared with the DPFS-OCS algorithm with the PF algorithm.展开更多
Two kinds of UV curable polyurethane acrylate oligomers （PUPA and PUCA） were synthesized via the addition reaction between isophorone diisocyanate （IPDI） and polyethylene glycol monoacrylate （PEA6） or polycaprol...Two kinds of UV curable polyurethane acrylate oligomers （PUPA and PUCA） were synthesized via the addition reaction between isophorone diisocyanate （IPDI） and polyethylene glycol monoacrylate （PEA6） or polycaprolactone modified hydroxyethyl acrylate （PCLA2）. The structures of PUPA and PUCA were characterized by Fourier transform infrared spectroscopy （FT-IR）, IH nuclear magnetic resonance （^H NMR）, gel permeation chromatography （GPC） and differential scanning calorimeter （DSC）, and the thermal stability and dynamic mechanical thermal properties of their cured films were measured by thermogravimetric analysis （TGA） and dynamic mechanical analysis （DMA）, respectively. The viscosity of the oligomers and mechanical properties of the cured films were also studied. The results show that both oligomers have narrow molecular weight distribution. The viscosity of PUPA is 2.310 Pa.s at 25 ℃, while that of PUCA is： up to 3.980 Pa-s. The UV cured PUPA and PUCA films have homogeneous phase structure, and the PUCA film shows higher glass transition temperature and storage modulus. Furthermore, the PUCA film possesses better mechanical properties than PUPA, while the latter shows better alkali resistance.展开更多
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.
文摘The highly selective catalytic hydrogenation of halogenated nitroaromatics was achieved by employing Pd‑based catalysts that were co‑modified with organic and inorganic ligands.It was demonstrated that the catalysts contained Pd species in mixed valence states,with high valence Pd at the metal‑support interface and zero valence Pd at the metal surface.While the strong coordination of triphenylphosphine(PPh3)to Pd0 on the Pd surface prevents the adsorption of halogenated nitroaromatics and thus dehalogenation,the coordination of sodium metavanadate(NaVO3)to high‑valence Pd sites at the interface helps to activate H2 in a heterolytic pathway for the selective hydrogenation of nitro‑groups.The excellent catalytic performance of the interfacial active sites enables the selective hydrogenation of a wide range of halogenated nitroaromatics.
基金supported by the National Natural Science Foundation of China(Grant No.72091212).
文摘Group testing is a method that can be used to estimate the prevalence of rare infectious diseases,which can effectively save time and reduce costs compared to the method of random sampling.However,previous literature only demonstrated the optimality of group testing strategy while estimating prevalence under some strong assumptions.This article weakens the assumption of misclassification rate in the previous literature,considers the misclassification rate of the infected samples as a differentiable function of the pool size,and explores some optimal properties of group testing for estimating prevalence in the presence of differential misclassification conforming to this assumption.This article theoretically demonstrates that the group testing strategy performs better than the sample by sample procedure in estimating disease prevalence when the total number of sample pools is given or the size of the test population is determined.Numerical simulation experiments were conducted to evaluate the performance of group tests in estimating prevalence in the presence of dilution effect.
基金Project(SKLGP2011K013)supported by the State Key Laboratory of Geohazard Prevention and Geoenvironment Protection,ChinaProject(20110073120012)supported by the Research Fund for the Doctoral Program of Higher Education of China+1 种基金Project(11PJ1405700)supported by the the Shanghai Pujiang Talent Plan,ChinaProject(41002091)supported by the National Natural Science Foundation of China
文摘Experimental evidence has indicated that clay exhibits strain-softening response under undrained compression following anisotropic consolidation.The purpose of this work was to propose a modeling method under critical state theory of soil mechanics.Based on experimental data on different types of clay,a simple double-surface model was developed considering explicitly the location of critical state by incorporating the density state into constitutive equations.The model was then used to simulate undrained triaxial compression tests performed on isotropically and anisotropically consolidated samples with different stress ratios.The predictions were compared with experimental results.All simulations demonstrate that the proposed approach is capable of describing the drained and undrained compression behaviors following isotropic and anisotropic consolidations.
基金Projects(41502283,41772309)supported by the National Natural Science Foundation of ChinaProject(2017YFC1501302)supported by the National Key Research and Development Program of ChinaProject(2017ACA102)supported by the Major Program of Technological Innovation of Hubei Province,China。
文摘In this study,the micro-failure process and failure mechanism of a typical brittle rock under uniaxial compression are investigated via continuous real-time measurement of wave velocities.The experimental results indicate that the evolutions of wave velocities became progressively anisotropic under uniaxial loading due to the direction-dependent development of micro-damage.A wave velocity model considering the inner anisotropic crack evolution is proposed to accurately describe the variations of wave velocities during uniaxial compression testing.Based on which,the effective elastic parameters are inferred by a transverse isotropic constitutive model,and the evolutions of the crack density are inversed using a self-consistent damage model.It is found that the propagation of axial cracks dominates the failure process of brittle rock under uniaxial loading and oblique shear cracks develop with the appearance of macrocrack.
基金Project(2682019CX06)supported by the Fundamental Research Funds for the Central Universities,ChinaProject(2019KY23)supported by Research Start-up Fund from the Southwest Jiaotong University,China+2 种基金Projects(20ZDYF0236,20ZDYF0490)supported by the Key R&D Projects in the Field of High and new Technology of Sichuan,ChinaProject(52072311)supported by the National Natural Science Foundation of ChinaProject(2019JDJQ0009)supported by the Outstanding Young Scientific and Technical Talents in Sichuan Province,China。
文摘Transition metal dichalcogenides are interesting candidates as photocatalysts for hydrogen evolution reaction.The MnPSe_(3)/WS_(2) heterostructure is hence studied here with first principles calculations by exploring its electronic properties under the application of an electric field.It is discovered that the band gap will decrease from the WS_(2) monolayer to the MnPSe_(3)/WS_(2) heterostructure with Perdew-Burke-Ernzerhof functional,while increase slightly when electron correlation is involved.The conduction band minimum of the heterostructure is determined by the MnPSe3 layer,while the valence band maximum is contributed by the WS_(2)layer.The band edges and band gap suggest that the heterostructure will have good photocatalytic properties for water splitting.Moreover,comparing to monolayer WS_(2),the light absorption in both the ultraviolet and visible regions will be enhanced.When an electric field is present,a linear relation is observed between the electric field and the band gap within specific range,which can thus modulate the photocatalytic performance of this heterostructure.
基金Projects(60963012,61262034)supported by the National Natural Science Foundation of ChinaProject(211087)supported by the Key Project of Ministry of Education of ChinaProjects(2010GZS0052,20114BAB211020)supported by the Natural Science Foundation of Jiangxi Province,China
文摘A novel rcgularization-based approach is presented for super-resolution reconstruction in order to achieve good tradeoff between noise removal and edge preservation. The method is developed by using L1 norm as data fidelity term and anisotropic fourth-order diffusion model as a regularization item to constrain the smoothness of the reconstructed images. To evaluate and prove the performance of the proposed method, series of experiments and comparisons with some existing methods including bi-cubic interpolation method and bilateral total variation method are carried out. Numerical results on synthetic data show that the PSNR improvement of the proposed method is approximately 1.0906 dB on average compared to bilateral total variation method, and the results on real videos indicate that the proposed algorithm is also effective in terms of removing visual artifacts and preserving edges in restored images.
基金Projects(51278216,51478201)supported by the National Natural Science Foundation of China
文摘Geogrid has been extensively used in geotechnical engineering practice due to its effectiveness and economy. Deep insight into the interaction between the backfill soil and the geogrid is of great importance for proper design and construction of geogrid reinforced earth structures. Based on the calibrated model of sand and geogrid, a series of numerical pullout tests are conducted using PFC^(3D) under special considerations of particle angularity and aperture geometry of the geogrid. In this work, interface characteristics regarding the displacement and contact force developed among particles and the deformation and force distribution along the geogrid are all visualized with PFC^(3D) simulations so that new understanding on how geogrid-soil interaction develops under pullout loads can be obtained. Meanwhile, a new variable named fabric anisotropy coefficient is introduced to evaluate the inherent relationship between macroscopic strength and microscopic fabric anisotropy. A correlation analysis is adopted to compare the accuracy between the newly-proposed coefficient and the most commonly used one. Furthermore, additional pullout tests on geogrid with four different joint protrusion heights have been conducted to investigate what extent and how vertical reinforcement elements may result in reinforcement effects from perspectives of bearing resistance contribution, energy dissipation, as well as volumetric response. Numerical results show that both the magnitude and the directional variation of normal contact forces govern the development of macroscopic strength and the reinforcing effects of joint protrusion height can be attributed to the accelerated energy dissipation across the particle assembly and the intensive mobilization of the geogrid.
基金Projects(2009ZX03003-003, 2009ZX03003-004) supported by the Major National Science & Technology ProgramProject(B08038) supported by the "111" Project+1 种基金Project(HX0109012417) supported by Huawei Technologies Co., Ltd, ChinaProject(IRT0852) supported by Program for Changjiang Scholars and Innovative Research Team in Chinese University
文摘In order to avoid severe performance degradation led by the inter-cell interference (ICI) in orthogonal frequency division multiple access (OFDMA) systems with a frequency reused factor (FRF) of 1,distributed schedule algorithm (DS-OCS) and distributed proportional fairness schedule algorithm (DPFS-OCS) based on orthogonal complement space (OCS) were proposed. The first right and left singular vectors of the channel that the user experienced were selected as the transmitting and receiving beamforming vectors. An interference space was spanned by the left singular vectors of the entire interference users in the same channel. The most suitable user lay in the OCS of the interference space was scheduled to avoid suffering interference from neighboring cells based on the criterion of system capacity maximizing and proportional fairness. The simulation results show that the average system capacity can be improved by 2%-4% compared with the DS-OCS algorithm with the Max C/I algorithm,by 6%-10% compared with the DPFS-OCS algorithm with the PF algorithm.
基金Project(2007168303) supported by Guangdong-Hong Kong Technology Cooperation Funding
文摘Two kinds of UV curable polyurethane acrylate oligomers （PUPA and PUCA） were synthesized via the addition reaction between isophorone diisocyanate （IPDI） and polyethylene glycol monoacrylate （PEA6） or polycaprolactone modified hydroxyethyl acrylate （PCLA2）. The structures of PUPA and PUCA were characterized by Fourier transform infrared spectroscopy （FT-IR）, IH nuclear magnetic resonance （^H NMR）, gel permeation chromatography （GPC） and differential scanning calorimeter （DSC）, and the thermal stability and dynamic mechanical thermal properties of their cured films were measured by thermogravimetric analysis （TGA） and dynamic mechanical analysis （DMA）, respectively. The viscosity of the oligomers and mechanical properties of the cured films were also studied. The results show that both oligomers have narrow molecular weight distribution. The viscosity of PUPA is 2.310 Pa.s at 25 ℃, while that of PUCA is： up to 3.980 Pa-s. The UV cured PUPA and PUCA films have homogeneous phase structure, and the PUCA film shows higher glass transition temperature and storage modulus. Furthermore, the PUCA film possesses better mechanical properties than PUPA, while the latter shows better alkali resistance.
