In chemical science,the vertical ionization potential(VIP)is a crucial metric for understanding the electronegativity,hardness and softness of chemical material systems as well as the electronic structure and stabilit...In chemical science,the vertical ionization potential(VIP)is a crucial metric for understanding the electronegativity,hardness and softness of chemical material systems as well as the electronic structure and stability of molecules.Ever since the last century,the model chemistry composite methods have witnessed tremendous developments in computing the thermodynamic properties as well as the barrier heights.However,their performance in realm of the vertical electron processes of molecular systems has been rarely explored.In this study,we for the first time benchmarked the model chemistry composite methods(e.g.,CBS-QB3,G4 and W1BD)in comparison with the commonly used Koopmans's theorem(KT),electron propagator theory(e.g.,OVGF,D2,P3 and P3+)and CCSD(T)methods in calculating the VIP for up to 613 molecular systems with available experimental measurements.The large-scale test calculations strongly showed that the CBS-QB3 model chemistry composite technique can be well recommended to calculate VIP from the perspectives of accuracy,economy and applicability.Notably,the VIP values of up to 7 molecules were identified to have the absolute errors of larger than 0.3 e V at all calculation levels,which have strong hints that their VIP experimental values should be re-investigated.展开更多
The fracture toughness (KIC) values determined by indentation microfracture method (IM ) for SiC whisker reinforced Al2O3 and ZrO2 based composites were calculated with different IM equations and compared with those o...The fracture toughness (KIC) values determined by indentation microfracture method (IM ) for SiC whisker reinforced Al2O3 and ZrO2 based composites were calculated with different IM equations and compared with those obtained by singte edge notched beam (SENB) technique. Experimental results show that the KIC (IM) values calculated with different equations are quite different one from another. For composites without phase transformable components the KIC (IM) and KIC (SENB) values are practically on the same level, but for composites with phase transformable components (partially stabilized zirconia) the KIC (SENB) values are always higher than KIC (IM). This is because that the IM method can not reveal sensitively the toughening effect due to dynamic t-m transformation of ZrO2 as the SENB method does. The accuracy of the IM method depends on the Suitability of the IM equations and was evaluated for the materials used in this investigation. Two new IM equations are suggested with which the KIC (IM ) values can be obtained very close to KIC (SENB) values for composites having phase transformable components.展开更多
The density functional theory （DFT） is the most popular method for evaluating bond dis- sociation enthalpies （BDEs） of most molecules. Thus, we are committed to looking for alternative methods that can balance the...The density functional theory （DFT） is the most popular method for evaluating bond dis- sociation enthalpies （BDEs） of most molecules. Thus, we are committed to looking for alternative methods that can balance the computational cost and higher precision to the best for large systems. The performance of DFT, double-hybrid DFT, and high-level com- posite methods are examined. The tested sets contain monocyclic and polycyclic aromatic molecules, branched hydrocarbons, small inorganic molecules, etc. The results show that the mPW2PLYP and G4MP2 methods achieve reasonable agreement with the benchmark val- ues for most tested molecules, and the mean absolute deviations are 2.43 and 1.96 kcal/mol after excluding the BDEs of branched hydrocarbons. We recommend the G4MP2 is the most appropriate method for small systems （atoms number≤20）; the double-hybrid DFT methods are advised for large aromatic molecules in medium size （20≤atoms number≤50）, and the double-hybrid DFT methods with empirical dispersion correction are recommended for long-chain and branched hydrocarbons in the same size scope; the DFT methods are ad- vised to apply for large systems （atoms number〉50）, and the M06-2X and B3P86 methods are also favorable. Moreover, the differences of optimized geometry of different methods are discussed and the effects of basis sets for various methods are investigated.展开更多
The hollow strontium carbonate pompons was synthesized for the first time by a controlled reaction precipitation method with sodium dodecyl benzene sulfonate(SDBS)and polyvinyl pyrrolidone(PVP)work together as templat...The hollow strontium carbonate pompons was synthesized for the first time by a controlled reaction precipitation method with sodium dodecyl benzene sulfonate(SDBS)and polyvinyl pyrrolidone(PVP)work together as template.The sampled particles were characterized by scanning electron microscopy(SEM),transmission electron microscopy(TEM),nitrogen adsorption-desorption measurement,X-ray diffraction(XRD),Energy dispersive X-Ray spectroscopy(EDX),Fourier transform infrared spectroscopy(FTIR),Thermogravimetric analysis and differential scanning calorimetry(TGA-DSC),etc.It is shown that the assynthesized hollow strontium carbonate pompons with the size of about 2μm consist of flake-like particles under the optimal reaction conditions.The formation mechanism of hollow strontium carbonate pompons was preliminarily explored.展开更多
ZnO/graphene oxide（ZnO/GO） composite material,in which ZnO nanoparticles were densely coated on the GO nanosheets,was successfully prepared by an improved two-step method and characterized by IR, XRD,TEM,and UV-vis ...ZnO/graphene oxide（ZnO/GO） composite material,in which ZnO nanoparticles were densely coated on the GO nanosheets,was successfully prepared by an improved two-step method and characterized by IR, XRD,TEM,and UV-vis techniques.The improved photocatalytic property of the ZnO/GO composite material,evaluated by the photocatalytic degradation of methyl orange（MO） under UV irradiation,is ascribed to the intimate contact between ZnO and GO,the enhanced adsorption of MO,the quick electron transfer from excited ZnO particles to GO sheets and the activation of MO molecules viaπ-πinteraction between MO and GO.展开更多
In order to choose the appropriate reference surface on the machined surface roughness of Si Cp/Al composites, the cutting experiments of Si Cp/Al composites were carried out, and the machined surface topography was m...In order to choose the appropriate reference surface on the machined surface roughness of Si Cp/Al composites, the cutting experiments of Si Cp/Al composites were carried out, and the machined surface topography was measured by OLS3000 Confocal laser scanning microscope. The 3D measured data of machined surface topography were analyzed by the area power spectrum density. The result shows that the texture of machined surface topography in milling of Si Cp/Al composites is almost isotropic. This is the reason that the values of Rq at different locations on the same machined surface are obviously different. Through the comparison of performance of different filtering methods, the robust least squares reference surface can be used to extract the surface roughness of SiC p/Al composites effectively.展开更多
3D evaluation method of cutting surface topography for C/Ph composites was established.The cutting surface was measured by Talyscan 150,using 3D non-contact measurement.Through the results of 2D and 3D roughness evalu...3D evaluation method of cutting surface topography for C/Ph composites was established.The cutting surface was measured by Talyscan 150,using 3D non-contact measurement.Through the results of 2D and 3D roughness evaluating for C/Ph composite and Duralumin,the 2D evaluation method of the cutting surface topography of C/Ph composite loses a lot of information,the characteristics of the surface topography of C/Ph composite can be comprehensively and authentically evaluated only by 3D evaluation method.Furthermore,3D amplitude and spatial parameters were adopted to evaluate the surface.The results show that： the topography of the C/Ph composite is anisotropic,there are more valleys in the machined surface of C/Ph than that of duralumin,and there are not obvious feeding textures for C/Ph,which indicates the machining mechanism is different from the metal.In conclusion,the topography of the C/Ph composite cutting surface is anisotropic;the cutting surface of C/Ph composite needs 3D evaluation method.展开更多
TiO2 films have received increasing attention for the removal of organic pollutants via photocatalysis. To develop a simple and effective method for improving the photodegradation efficiency of pollutants in surface w...TiO2 films have received increasing attention for the removal of organic pollutants via photocatalysis. To develop a simple and effective method for improving the photodegradation efficiency of pollutants in surface water, we herein examined the preparation of a P25-TiO2 composite film on a cement substrate via a sol–gel method. In this case, Rhodamine B（Rh B）was employed as the target organic pollutant. The self-generated TiO2 film and the P25-TiO2 composite film were characterized by X-ray diffraction（XRD）, N2 adsorption/desorption measurements, scanning electron microscopy（SEM）, transmission electron microscopy（TEM）, and diffuse reflectance spectroscopy（DRS）. The photodegradation efficiencies of the two films were studied by Rh B removal in water under UV（ultraviolet） irradiation. Over 4 day exposure, the P25-TiO2 composite film exhibited higher photocatalytic performance than the self-generated TiO2 film. The photodegradation rate indicated that the efficiency of the P25-TiO2 composite film was enhanced by the addition of the rutile phase Degussa P25 powder. As such, cooperation between the anatase TiO2 and rutile P25 nanoparticles was beneficial for separation of the photo-induced electrons and holes. In addition, the influence of P25 doping on the P25-TiO2 composite films was evaluated. We found that up to a certain saturation point, increased doping enhanced the photodegradation ability of the composite film. Thus, we herein demonstrated that the doping of P25 powders is a simple but effective strategy to prepare a P25-TiO2 composite film on a cement substrate, and the resulting film exhibits excellent removal efficiency in the degradation of organic pollutants.展开更多
Soft magnetic composites （SMCs） were prepared from three different ferromagnetic powder particles： iron powder ASC 100.29, spherical FeSi particles and vitroperm （Fe73CulNb3Si16B7） flakes. Two types of hybrid org...Soft magnetic composites （SMCs） were prepared from three different ferromagnetic powder particles： iron powder ASC 100.29, spherical FeSi particles and vitroperm （Fe73CulNb3Si16B7） flakes. Two types of hybrid organic-inorganic phenolic resins modified with either silica nanoparticles or boron were used to design a thin insulating layer perfect- ly covering the ferromagnetic particles. Fourier transform infrared （FTIR） spectrometry confirmed an incorporation of silica or boron into the polymer matrix, which manifested itself through an improved thermal stability of the hybrid resins verified by thermogravimetric-differential scanning calorimetry （TG-DSC） analysis. The core-shell particles prepared from the ferromagnetic powder particles and the modified hybrid resins were further compacted to the cylindrical and toroidal shapes for the mechanical, electrical and magnetic testing. A uniform distribution of the resin between the ferromagnetic particles was evidenced by scanning electron microscope （SEM） analysis, which was also reflected in a rather high value of the electrical resistivity. A low porosity and extraordinary high values of mechanical hardness and flexural strength were found in SMC consisting of the iron powder and phenolic resin modified with boron. The coercive fields of the prepared samples were comparable with the commercial SMCs.展开更多
A facile ammonium-dichromate solution immersion method was introduced to synthesize the copperwettable Cr3C2 coating on and inside the carbon-carbon （C/C） preform. The formation mechanism and the microstructures of ...A facile ammonium-dichromate solution immersion method was introduced to synthesize the copperwettable Cr3C2 coating on and inside the carbon-carbon （C/C） preform. The formation mechanism and the microstructures of the Cr3C2 coatings were studied. The contact angle between molten copper and the C/C decreased from 140°to 60°, demonstrating the significant improvement in the wettability. The Cr3C2- coated C/C-Cu composite with only 4.2% porosity and 3.69 gcm^-3 density was manufactured through copper infiltration. As a result, the thermal and electrical conductivity of the modified C/C-Cu increased significantly due to the infiltrated copper. Also the mechanical properties of the composites including both the flexural and compressive strengths were enhanced by over 100%. The modified C/C-Cu composite exhibited lower friction coefficients and wear rates for different load levels than those of the commercial C/Cu composite. These results demonstrate the potential of the modified C/C-Cu material for use in electrical contacts.展开更多
Series Bi3NbO7/Bi2Zn（2/3）Nb（4/3）O7 （BN/BZN） composites were synthesized through a facile solid state reaction method. The products were characterized by X-ray diffraction（XRD）, field emission scanning electron...Series Bi3NbO7/Bi2Zn（2/3）Nb（4/3）O7 （BN/BZN） composites were synthesized through a facile solid state reaction method. The products were characterized by X-ray diffraction（XRD）, field emission scanning electron microscopy（FE-SEM） and UV-vis diffuse reflectance spectroscopy（DRS）. When BN： BZN=0.1 mole ratio, the BN/BZN composite showed the best visible-light-driven photocatalytic performance, which decomposed nearly 100% of Rh B（10 ppm, p H=3-4） within 40 min. The results demonstrated that in-situ solid state synthesis of BN/BZN composites could be an efficient strategy to develop new photocatalyst for environmental remediation.展开更多
There are two types of methods for image segmentation.One is traditional image processing methods,which are sensitive to details and boundaries,yet fail to recognize semantic information.The other is deep learning met...There are two types of methods for image segmentation.One is traditional image processing methods,which are sensitive to details and boundaries,yet fail to recognize semantic information.The other is deep learning methods,which can locate and identify different objects,but boundary identifications are not accurate enough.Both of them cannot generate entire segmentation information.In order to obtain accurate edge detection and semantic information,an Adaptive Boundary and Semantic Composite Segmentation method(ABSCS)is proposed.This method can precisely semantic segment individual objects in large-size aerial images with limited GPU performances.It includes adaptively dividing and modifying the aerial images with the proposed principles and methods,using the deep learning method to semantic segment and preprocess the small divided pieces,using three traditional methods to segment and preprocess original-size aerial images,adaptively selecting traditional results tomodify the boundaries of individual objects in deep learning results,and combining the results of different objects.Individual object semantic segmentation experiments are conducted by using the AeroScapes dataset,and their results are analyzed qualitatively and quantitatively.The experimental results demonstrate that the proposed method can achieve more promising object boundaries than the original deep learning method.This work also demonstrates the advantages of the proposed method in applications of point cloud semantic segmentation and image inpainting.展开更多
This article explores the effects of doping ferroelectric materials MgTiO_(3) with different proportions on the properties of polyaniline(PANI).PANI/MgTiO_(3) composites were prepared by in-situ composite method.Fouri...This article explores the effects of doping ferroelectric materials MgTiO_(3) with different proportions on the properties of polyaniline(PANI).PANI/MgTiO_(3) composites were prepared by in-situ composite method.Fourier transform infrared spectroscopy(FTIR)and X-ray diffraction(XRD)were used to characterize the structure of the composites.Scanning electron microscope(SEM)was used to characterize the morphology of the composites.The thermal stability of the composites was investigated by thermogravimetry(TG)and derivative thermogravimetry(DTG).Electrochemical methods(cyclic voltammetry(CV),electrochemical impedance spectroscopy(EIS),and constant current charge-discharge test)were used to compare and analyze the electrochemical performance of the composites.TG-DTG analysis and electrochemical experiments all show that the thermal stability and electrochemical properties of the PANI/MgTiO_(3) composite with a mass ratio of 82/18(w/w)are the best.The results indicate that there is a synergistic effect between PANI and MgTiO_(3),which improves the performances of the PANI when the appropriate amount of MgTiO_(3) is added.展开更多
Composite penalty method of a low order anisotropic nonconforming quadrilateral finite element for the Stokes problem is presented. This method with a large penalty parameter can achieve the same accuracy as the stand...Composite penalty method of a low order anisotropic nonconforming quadrilateral finite element for the Stokes problem is presented. This method with a large penalty parameter can achieve the same accuracy as the stand method with a small penalty parameter and the convergence rate of this method is two times as that of the standard method under the condition of the same order penalty parameter. The superconvergence for velocity is established as well. The results of this paper are also valid to the most of the known nonconforming finite element methods.展开更多
The efficiency and precision of parameter calibration in discrete element method （DEM） are not satisfactory, and parameter calibration for granular heat transfer is rarely involved. Accordingly, parameter calibratio...The efficiency and precision of parameter calibration in discrete element method （DEM） are not satisfactory, and parameter calibration for granular heat transfer is rarely involved. Accordingly, parameter calibration for granular heat transfer with the DEM is studied. The heat transfer in granular assemblies is simulated with DEM, and the effective thermal conductivity （ETC） of these granular assemblies is measured with the transient method in simulations. The measurement testbed is designed to test the ETC of the granular assemblies under normal pressure and a vacuum based on the steady method. Central composite design （CCD） is used to simulate the impact of the DEM parameters on the ETC of granular assemblies, and the heat transfer parameters are calibrated and compared with experimental data. The results show that, within the scope of the considered parameters, the ETC of the granular assemblies increases with an increasing particle thermal conductivity and decreases with an increasing particle shear modulus and particle diameter. The particle thermal conductivity has the greatest impact on the ETC of granular assemblies followed by the particle shear modulus and then the particle diameter. The calibration results show good agreement with the experimental results. The error is less than 4%, which is within a reasonable range for the scope of the CCD parameters. The proposed research provides high efficiency and high accuracy parameter calibration for granular heat transfer in DEM.展开更多
The composite that can absorb the high-performance electromagnetic（EM） wave is constructed into a sandwiched structure composed of carbon black（CB）/ethylene-vinyl acetate（EVA） and Ag naowires（Ag NWs）. The Ag N...The composite that can absorb the high-performance electromagnetic（EM） wave is constructed into a sandwiched structure composed of carbon black（CB）/ethylene-vinyl acetate（EVA） and Ag naowires（Ag NWs）. The Ag NWs sandwiched between two CB/EVA layers are used to improve the absorption properties of composite. The effects of EVA-to-CB weight ratio, concentration and diameter of Ag NWs with a thickness of 0.4 mm on microwave absorption are investigated.The results indicate that for an EVA-to-CB weight ratio of 1：3, Ag NW concentration of 1.0 mg/100 m L, and average diameter of 56 nm, the reflection loss（RL） of the composite is below-10 d B in a frequency range of 9.3 Ghz–18.0 GHz, with the minimum values of-40.0 d B and-25.6 d B at 13.5 GHz and 15.3 GHz, respectively. A finite element method（FEM）is used for calculating the RL of the composite. The calculated results are in agreement with the experimental data.展开更多
The objective of this work is to study the synthesis of copper-alumina nanocomposites using the coprecipitation process and hot-pressing method, and investigate their mechanical properties. The effects of calcination ...The objective of this work is to study the synthesis of copper-alumina nanocomposites using the coprecipitation process and hot-pressing method, and investigate their mechanical properties. The effects of calcination temperature on the average size of composite particles and chemical composition after calcination were also analyzed. The sintering parameters including sintering temperature, hot pressure and packing time were optimized to fabricate the alumina nanoparticles reinforced copper matrix composites（CMCs）. The density, microhardness and tribological properties of the CMCs reinforced with 1 wt%, 2 wt%, 3 wt%, 4 wt% and 5 wt% of alumina nanoparticles were investigated correspondingly. The results showed that the optimum preparation parameters for the CMCs were 900 ℃ of hot pressing temperature, 27.5 MPa of hot pressure and 2 hrs of packing time. The CMC reinforced with 2 wt% of alumina nanoparticles had the lowest wear rate, with the relative wear resistance of 3.13.展开更多
In this paper, we construct a composite Milstein method for nonlinear stochastic differential delay equations. Then we analyze the mean square stability for this method and obtain the step size condition under which t...In this paper, we construct a composite Milstein method for nonlinear stochastic differential delay equations. Then we analyze the mean square stability for this method and obtain the step size condition under which the composite Milstein method is mean square stable. Moreover, we get the step size condition under which the composite Milstein method is global mean square stable. A nonlinear test stochastic differential delay equation is given for numerical tests. The results of numerical tests verify the theoretical results proposed.展开更多
This study examines the efficacy of Avicennia marina(AM)leaves as an environmentally sustainable biosorbent for the extraction of methylene blue(MB)dye from wastewater.A hybrid approach of Response Surface Methodology...This study examines the efficacy of Avicennia marina(AM)leaves as an environmentally sustainable biosorbent for the extraction of methylene blue(MB)dye from wastewater.A hybrid approach of Response Surface Methodology(RSM)and Artificial Neural Networks(ANN)was implemented to assess,optimize,and forecast biosorption effectiveness across different operating parameters.The experimental design employed a Central Composite Design(CCD)methodology,focusing on critical parameters including pH,initial dye concentration,temperature,and biosorbent dosage.The ideal biosorption parameters were identified as a temperature of 44.3℃,pH 7.1,a biosorbent dosage of 0.3 grams,and an initial dye concentration of 48.4 mg/L,resulting in a maximum removal efficiency of 84.26%.The ANN model exhibited significant prediction accuracy,so confirming its appropriateness for predicting and enhancing intricate biosorption processes.The findings underscore that AM leaves constitute a cost-efficient,plentiful,and ecologically sustainable resource for wastewater treatment purposes.Furthermore,the amalgamation of RSM and ANN shown significant efficacy in process optimization and forecasting.These findings provide significant insights into the advancement of eco-friendly solutions for the treatment of dye-contaminated water.Subsequent study must prioritize the amplification of the procedure for industrial applications,the execution of ongoing system assessments,and the evaluation of the enduring environmental and economic ramifications of utilizing AM leaves as a biosorbent.展开更多
A flux-form semi-Lagrangian transport scheme （FFSL） was implemented in a spectral atmospheric GCM developed and used at IAP/LASG. Idealized numerical experiments show that the scheme is good at shape preserving with...A flux-form semi-Lagrangian transport scheme （FFSL） was implemented in a spectral atmospheric GCM developed and used at IAP/LASG. Idealized numerical experiments show that the scheme is good at shape preserving with less dissipation and dispersion, in comparison with other conventional schemes, hnportantly, FFSL can automatically maintain the positive definition of the transported tracers, which was an underlying problem in the previous spectral composite method （SCM）. To comprehensively investigate the impact of FFSL on GCM results, we conducted sensitive experiments. Three main improvements resulted： first, rainfall simulation in both distribution and intensity was notably improved, which led to an improvement in precipitation frequency. Second, the dry bias in the lower troposphere was significantly reduced compared with SCM simulations. Third, according to the Taylor diagram, the FFSL scheme yields simulations that are superior to those using the SCM： a higher correlation between model output and observation data was achieved with the FFSL scheme, especially for humidity in lower troposphere. However, the moist bias in the middle and upper troposphere was more pronounced with the FFSL scheme. This bias led to an over-simulation of precipitable water in comparison with reanalysis data. Possible explanations, as well as solutions, are discussed herein.展开更多
基金funded by the National Natural Science Foundation of China(Nos.22073069,21773082)Science Research Project of Hebei Education Department(No.QN2024255)。
文摘In chemical science,the vertical ionization potential(VIP)is a crucial metric for understanding the electronegativity,hardness and softness of chemical material systems as well as the electronic structure and stability of molecules.Ever since the last century,the model chemistry composite methods have witnessed tremendous developments in computing the thermodynamic properties as well as the barrier heights.However,their performance in realm of the vertical electron processes of molecular systems has been rarely explored.In this study,we for the first time benchmarked the model chemistry composite methods(e.g.,CBS-QB3,G4 and W1BD)in comparison with the commonly used Koopmans's theorem(KT),electron propagator theory(e.g.,OVGF,D2,P3 and P3+)and CCSD(T)methods in calculating the VIP for up to 613 molecular systems with available experimental measurements.The large-scale test calculations strongly showed that the CBS-QB3 model chemistry composite technique can be well recommended to calculate VIP from the perspectives of accuracy,economy and applicability.Notably,the VIP values of up to 7 molecules were identified to have the absolute errors of larger than 0.3 e V at all calculation levels,which have strong hints that their VIP experimental values should be re-investigated.
文摘The fracture toughness (KIC) values determined by indentation microfracture method (IM ) for SiC whisker reinforced Al2O3 and ZrO2 based composites were calculated with different IM equations and compared with those obtained by singte edge notched beam (SENB) technique. Experimental results show that the KIC (IM) values calculated with different equations are quite different one from another. For composites without phase transformable components the KIC (IM) and KIC (SENB) values are practically on the same level, but for composites with phase transformable components (partially stabilized zirconia) the KIC (SENB) values are always higher than KIC (IM). This is because that the IM method can not reveal sensitively the toughening effect due to dynamic t-m transformation of ZrO2 as the SENB method does. The accuracy of the IM method depends on the Suitability of the IM equations and was evaluated for the materials used in this investigation. Two new IM equations are suggested with which the KIC (IM ) values can be obtained very close to KIC (SENB) values for composites having phase transformable components.
文摘The density functional theory （DFT） is the most popular method for evaluating bond dis- sociation enthalpies （BDEs） of most molecules. Thus, we are committed to looking for alternative methods that can balance the computational cost and higher precision to the best for large systems. The performance of DFT, double-hybrid DFT, and high-level com- posite methods are examined. The tested sets contain monocyclic and polycyclic aromatic molecules, branched hydrocarbons, small inorganic molecules, etc. The results show that the mPW2PLYP and G4MP2 methods achieve reasonable agreement with the benchmark val- ues for most tested molecules, and the mean absolute deviations are 2.43 and 1.96 kcal/mol after excluding the BDEs of branched hydrocarbons. We recommend the G4MP2 is the most appropriate method for small systems （atoms number≤20）; the double-hybrid DFT methods are advised for large aromatic molecules in medium size （20≤atoms number≤50）, and the double-hybrid DFT methods with empirical dispersion correction are recommended for long-chain and branched hydrocarbons in the same size scope; the DFT methods are ad- vised to apply for large systems （atoms number〉50）, and the M06-2X and B3P86 methods are also favorable. Moreover, the differences of optimized geometry of different methods are discussed and the effects of basis sets for various methods are investigated.
基金Funded by the National Natural Science Foundation of China(No.22002143)the Natural Science Foundation of Shanxi Province of China(No.201901D211223)the Postgraduate Students Scientific Research Project of North University of China(No.20201766)。
文摘The hollow strontium carbonate pompons was synthesized for the first time by a controlled reaction precipitation method with sodium dodecyl benzene sulfonate(SDBS)and polyvinyl pyrrolidone(PVP)work together as template.The sampled particles were characterized by scanning electron microscopy(SEM),transmission electron microscopy(TEM),nitrogen adsorption-desorption measurement,X-ray diffraction(XRD),Energy dispersive X-Ray spectroscopy(EDX),Fourier transform infrared spectroscopy(FTIR),Thermogravimetric analysis and differential scanning calorimetry(TGA-DSC),etc.It is shown that the assynthesized hollow strontium carbonate pompons with the size of about 2μm consist of flake-like particles under the optimal reaction conditions.The formation mechanism of hollow strontium carbonate pompons was preliminarily explored.
基金supported by the Natural Science Foundation of China(No.21174114)the Ministry of Education Plan for Yangtze River Scholar and Innovation Team Development(No.IRT1177)+2 种基金Scientific and Technical Plan Project of Gansu Province(No. 1204GKCA006)the Natural Science Foundation of Gansu Province (No.1010RJZA024)Scientific and Technical Innovation Project of Northwest Normal University(No.nwnu-kjcxgc-03-63)
文摘ZnO/graphene oxide（ZnO/GO） composite material,in which ZnO nanoparticles were densely coated on the GO nanosheets,was successfully prepared by an improved two-step method and characterized by IR, XRD,TEM,and UV-vis techniques.The improved photocatalytic property of the ZnO/GO composite material,evaluated by the photocatalytic degradation of methyl orange（MO） under UV irradiation,is ascribed to the intimate contact between ZnO and GO,the enhanced adsorption of MO,the quick electron transfer from excited ZnO particles to GO sheets and the activation of MO molecules viaπ-πinteraction between MO and GO.
基金Projects(51305284,61203208) supported by the National Natural Science Foundation of China
文摘In order to choose the appropriate reference surface on the machined surface roughness of Si Cp/Al composites, the cutting experiments of Si Cp/Al composites were carried out, and the machined surface topography was measured by OLS3000 Confocal laser scanning microscope. The 3D measured data of machined surface topography were analyzed by the area power spectrum density. The result shows that the texture of machined surface topography in milling of Si Cp/Al composites is almost isotropic. This is the reason that the values of Rq at different locations on the same machined surface are obviously different. Through the comparison of performance of different filtering methods, the robust least squares reference surface can be used to extract the surface roughness of SiC p/Al composites effectively.
基金Funded by the National Natural Science Foundation of China(No.50875036)
文摘3D evaluation method of cutting surface topography for C/Ph composites was established.The cutting surface was measured by Talyscan 150,using 3D non-contact measurement.Through the results of 2D and 3D roughness evaluating for C/Ph composite and Duralumin,the 2D evaluation method of the cutting surface topography of C/Ph composite loses a lot of information,the characteristics of the surface topography of C/Ph composite can be comprehensively and authentically evaluated only by 3D evaluation method.Furthermore,3D amplitude and spatial parameters were adopted to evaluate the surface.The results show that： the topography of the C/Ph composite is anisotropic,there are more valleys in the machined surface of C/Ph than that of duralumin,and there are not obvious feeding textures for C/Ph,which indicates the machining mechanism is different from the metal.In conclusion,the topography of the C/Ph composite cutting surface is anisotropic;the cutting surface of C/Ph composite needs 3D evaluation method.
基金supported by the National Science Funds for Creative Research Groups of China (No. 51421006)the National Major Projects of Water Pollution Control and Management Technology (No. 2017ZX07204003)+2 种基金the National Key Plan for Research and Development of China (2016YFC0502203)the Key Program of National Natural Science Foundation of China (No. 91647206)the Qing Lan Project of Jiangsu Province, and PAPD
文摘TiO2 films have received increasing attention for the removal of organic pollutants via photocatalysis. To develop a simple and effective method for improving the photodegradation efficiency of pollutants in surface water, we herein examined the preparation of a P25-TiO2 composite film on a cement substrate via a sol–gel method. In this case, Rhodamine B（Rh B）was employed as the target organic pollutant. The self-generated TiO2 film and the P25-TiO2 composite film were characterized by X-ray diffraction（XRD）, N2 adsorption/desorption measurements, scanning electron microscopy（SEM）, transmission electron microscopy（TEM）, and diffuse reflectance spectroscopy（DRS）. The photodegradation efficiencies of the two films were studied by Rh B removal in water under UV（ultraviolet） irradiation. Over 4 day exposure, the P25-TiO2 composite film exhibited higher photocatalytic performance than the self-generated TiO2 film. The photodegradation rate indicated that the efficiency of the P25-TiO2 composite film was enhanced by the addition of the rutile phase Degussa P25 powder. As such, cooperation between the anatase TiO2 and rutile P25 nanoparticles was beneficial for separation of the photo-induced electrons and holes. In addition, the influence of P25 doping on the P25-TiO2 composite films was evaluated. We found that up to a certain saturation point, increased doping enhanced the photodegradation ability of the composite film. Thus, we herein demonstrated that the doping of P25 powders is a simple but effective strategy to prepare a P25-TiO2 composite film on a cement substrate, and the resulting film exhibits excellent removal efficiency in the degradation of organic pollutants.
基金Supported by the Slovak Research and Development Agency under the contracts(APVV-0222-10)the Operational Program"Research and Development"financed through European Regional Development Fund(ITMS 26220220105)the Scientific Grant Agency of the Ministry of Education of Slovak Republic and the Slovak Academy of Sciences,projects(VEGA 1/0861/12,VEGA 1/0862/12,VEGA VEGA 2/0155/12)
文摘Soft magnetic composites （SMCs） were prepared from three different ferromagnetic powder particles： iron powder ASC 100.29, spherical FeSi particles and vitroperm （Fe73CulNb3Si16B7） flakes. Two types of hybrid organic-inorganic phenolic resins modified with either silica nanoparticles or boron were used to design a thin insulating layer perfect- ly covering the ferromagnetic particles. Fourier transform infrared （FTIR） spectrometry confirmed an incorporation of silica or boron into the polymer matrix, which manifested itself through an improved thermal stability of the hybrid resins verified by thermogravimetric-differential scanning calorimetry （TG-DSC） analysis. The core-shell particles prepared from the ferromagnetic powder particles and the modified hybrid resins were further compacted to the cylindrical and toroidal shapes for the mechanical, electrical and magnetic testing. A uniform distribution of the resin between the ferromagnetic particles was evidenced by scanning electron microscope （SEM） analysis, which was also reflected in a rather high value of the electrical resistivity. A low porosity and extraordinary high values of mechanical hardness and flexural strength were found in SMC consisting of the iron powder and phenolic resin modified with boron. The coercive fields of the prepared samples were comparable with the commercial SMCs.
基金the financial support from of the National Basic Research Program of China (Nos. 2012CB619600 and 2011CB012803)
文摘A facile ammonium-dichromate solution immersion method was introduced to synthesize the copperwettable Cr3C2 coating on and inside the carbon-carbon （C/C） preform. The formation mechanism and the microstructures of the Cr3C2 coatings were studied. The contact angle between molten copper and the C/C decreased from 140°to 60°, demonstrating the significant improvement in the wettability. The Cr3C2- coated C/C-Cu composite with only 4.2% porosity and 3.69 gcm^-3 density was manufactured through copper infiltration. As a result, the thermal and electrical conductivity of the modified C/C-Cu increased significantly due to the infiltrated copper. Also the mechanical properties of the composites including both the flexural and compressive strengths were enhanced by over 100%. The modified C/C-Cu composite exhibited lower friction coefficients and wear rates for different load levels than those of the commercial C/Cu composite. These results demonstrate the potential of the modified C/C-Cu material for use in electrical contacts.
基金Funded by the National Natural Science Foundation of China(No.51662005)the Guangxi Natural Science Foundation(No.2014GXNSFFA118004)
文摘Series Bi3NbO7/Bi2Zn（2/3）Nb（4/3）O7 （BN/BZN） composites were synthesized through a facile solid state reaction method. The products were characterized by X-ray diffraction（XRD）, field emission scanning electron microscopy（FE-SEM） and UV-vis diffuse reflectance spectroscopy（DRS）. When BN： BZN=0.1 mole ratio, the BN/BZN composite showed the best visible-light-driven photocatalytic performance, which decomposed nearly 100% of Rh B（10 ppm, p H=3-4） within 40 min. The results demonstrated that in-situ solid state synthesis of BN/BZN composites could be an efficient strategy to develop new photocatalyst for environmental remediation.
基金funded in part by the Equipment Pre-Research Foundation of China,Grant No.61400010203in part by the Independent Project of the State Key Laboratory of Virtual Reality Technology and Systems.
文摘There are two types of methods for image segmentation.One is traditional image processing methods,which are sensitive to details and boundaries,yet fail to recognize semantic information.The other is deep learning methods,which can locate and identify different objects,but boundary identifications are not accurate enough.Both of them cannot generate entire segmentation information.In order to obtain accurate edge detection and semantic information,an Adaptive Boundary and Semantic Composite Segmentation method(ABSCS)is proposed.This method can precisely semantic segment individual objects in large-size aerial images with limited GPU performances.It includes adaptively dividing and modifying the aerial images with the proposed principles and methods,using the deep learning method to semantic segment and preprocess the small divided pieces,using three traditional methods to segment and preprocess original-size aerial images,adaptively selecting traditional results tomodify the boundaries of individual objects in deep learning results,and combining the results of different objects.Individual object semantic segmentation experiments are conducted by using the AeroScapes dataset,and their results are analyzed qualitatively and quantitatively.The experimental results demonstrate that the proposed method can achieve more promising object boundaries than the original deep learning method.This work also demonstrates the advantages of the proposed method in applications of point cloud semantic segmentation and image inpainting.
基金Funded by the Natural Science Foundation of Liaoning Province(No.20180550736)Research Foundation of Educational Committee of Liaoning Province(No.JDL2019004)Guangxi Key Laboratory of Information Materials(Guilin University of Electronic Technology)(No.191008-K)。
文摘This article explores the effects of doping ferroelectric materials MgTiO_(3) with different proportions on the properties of polyaniline(PANI).PANI/MgTiO_(3) composites were prepared by in-situ composite method.Fourier transform infrared spectroscopy(FTIR)and X-ray diffraction(XRD)were used to characterize the structure of the composites.Scanning electron microscope(SEM)was used to characterize the morphology of the composites.The thermal stability of the composites was investigated by thermogravimetry(TG)and derivative thermogravimetry(DTG).Electrochemical methods(cyclic voltammetry(CV),electrochemical impedance spectroscopy(EIS),and constant current charge-discharge test)were used to compare and analyze the electrochemical performance of the composites.TG-DTG analysis and electrochemical experiments all show that the thermal stability and electrochemical properties of the PANI/MgTiO_(3) composite with a mass ratio of 82/18(w/w)are the best.The results indicate that there is a synergistic effect between PANI and MgTiO_(3),which improves the performances of the PANI when the appropriate amount of MgTiO_(3) is added.
基金Supported by the National Natural Science Foundation of China (10791203, 11271340)the Natural Science Foundation of Henan Province (112300410109)
文摘Composite penalty method of a low order anisotropic nonconforming quadrilateral finite element for the Stokes problem is presented. This method with a large penalty parameter can achieve the same accuracy as the stand method with a small penalty parameter and the convergence rate of this method is two times as that of the standard method under the condition of the same order penalty parameter. The superconvergence for velocity is established as well. The results of this paper are also valid to the most of the known nonconforming finite element methods.
基金Supported by National Natural Science Foundation of China(Grant Nos.51105092,61403106)International Science and Technology Cooperation Program of China(Grant No.2014DFR50250)the 111 Project,China(Grant No.B07018)
文摘The efficiency and precision of parameter calibration in discrete element method （DEM） are not satisfactory, and parameter calibration for granular heat transfer is rarely involved. Accordingly, parameter calibration for granular heat transfer with the DEM is studied. The heat transfer in granular assemblies is simulated with DEM, and the effective thermal conductivity （ETC） of these granular assemblies is measured with the transient method in simulations. The measurement testbed is designed to test the ETC of the granular assemblies under normal pressure and a vacuum based on the steady method. Central composite design （CCD） is used to simulate the impact of the DEM parameters on the ETC of granular assemblies, and the heat transfer parameters are calibrated and compared with experimental data. The results show that, within the scope of the considered parameters, the ETC of the granular assemblies increases with an increasing particle thermal conductivity and decreases with an increasing particle shear modulus and particle diameter. The particle thermal conductivity has the greatest impact on the ETC of granular assemblies followed by the particle shear modulus and then the particle diameter. The calibration results show good agreement with the experimental results. The error is less than 4%, which is within a reasonable range for the scope of the CCD parameters. The proposed research provides high efficiency and high accuracy parameter calibration for granular heat transfer in DEM.
基金Project partly supported by the National Natural Science Foundation of China(Grant No.61275174)
文摘The composite that can absorb the high-performance electromagnetic（EM） wave is constructed into a sandwiched structure composed of carbon black（CB）/ethylene-vinyl acetate（EVA） and Ag naowires（Ag NWs）. The Ag NWs sandwiched between two CB/EVA layers are used to improve the absorption properties of composite. The effects of EVA-to-CB weight ratio, concentration and diameter of Ag NWs with a thickness of 0.4 mm on microwave absorption are investigated.The results indicate that for an EVA-to-CB weight ratio of 1：3, Ag NW concentration of 1.0 mg/100 m L, and average diameter of 56 nm, the reflection loss（RL） of the composite is below-10 d B in a frequency range of 9.3 Ghz–18.0 GHz, with the minimum values of-40.0 d B and-25.6 d B at 13.5 GHz and 15.3 GHz, respectively. A finite element method（FEM）is used for calculating the RL of the composite. The calculated results are in agreement with the experimental data.
基金Funded by Jiangsu Innovation Program for Graduate EducationFundamental Research Funds for the Central Universities(No.KYLX_0258)+1 种基金Opening Project of Jiangsu Key Laboratory of Advanced Structural Materials and Application Technology(No.ASMA201401)Priority Academic Program Development of Jiangsu Higher Education Institutions
文摘The objective of this work is to study the synthesis of copper-alumina nanocomposites using the coprecipitation process and hot-pressing method, and investigate their mechanical properties. The effects of calcination temperature on the average size of composite particles and chemical composition after calcination were also analyzed. The sintering parameters including sintering temperature, hot pressure and packing time were optimized to fabricate the alumina nanoparticles reinforced copper matrix composites（CMCs）. The density, microhardness and tribological properties of the CMCs reinforced with 1 wt%, 2 wt%, 3 wt%, 4 wt% and 5 wt% of alumina nanoparticles were investigated correspondingly. The results showed that the optimum preparation parameters for the CMCs were 900 ℃ of hot pressing temperature, 27.5 MPa of hot pressure and 2 hrs of packing time. The CMC reinforced with 2 wt% of alumina nanoparticles had the lowest wear rate, with the relative wear resistance of 3.13.
基金Supported by National Natural Science Foundation of China(No.61272024)Anhui Provincial Natural Science Foundation(No.11040606M06)
文摘In this paper, we construct a composite Milstein method for nonlinear stochastic differential delay equations. Then we analyze the mean square stability for this method and obtain the step size condition under which the composite Milstein method is mean square stable. Moreover, we get the step size condition under which the composite Milstein method is global mean square stable. A nonlinear test stochastic differential delay equation is given for numerical tests. The results of numerical tests verify the theoretical results proposed.
文摘This study examines the efficacy of Avicennia marina(AM)leaves as an environmentally sustainable biosorbent for the extraction of methylene blue(MB)dye from wastewater.A hybrid approach of Response Surface Methodology(RSM)and Artificial Neural Networks(ANN)was implemented to assess,optimize,and forecast biosorption effectiveness across different operating parameters.The experimental design employed a Central Composite Design(CCD)methodology,focusing on critical parameters including pH,initial dye concentration,temperature,and biosorbent dosage.The ideal biosorption parameters were identified as a temperature of 44.3℃,pH 7.1,a biosorbent dosage of 0.3 grams,and an initial dye concentration of 48.4 mg/L,resulting in a maximum removal efficiency of 84.26%.The ANN model exhibited significant prediction accuracy,so confirming its appropriateness for predicting and enhancing intricate biosorption processes.The findings underscore that AM leaves constitute a cost-efficient,plentiful,and ecologically sustainable resource for wastewater treatment purposes.Furthermore,the amalgamation of RSM and ANN shown significant efficacy in process optimization and forecasting.These findings provide significant insights into the advancement of eco-friendly solutions for the treatment of dye-contaminated water.Subsequent study must prioritize the amplification of the procedure for industrial applications,the execution of ongoing system assessments,and the evaluation of the enduring environmental and economic ramifications of utilizing AM leaves as a biosorbent.
基金supported by the Chinese Academy of Science Strategic Priority Research Program (Grant No. XDA05110303)"973" Program (Grant Nos. 2010CB950403,2012CB417203,and 2013CB955803)+1 种基金"863" Program(Grant No. 2010AA012305)the National Natural Science Foundation of China (Grant Nos. 40925015,40875034,and 41023002)
文摘A flux-form semi-Lagrangian transport scheme （FFSL） was implemented in a spectral atmospheric GCM developed and used at IAP/LASG. Idealized numerical experiments show that the scheme is good at shape preserving with less dissipation and dispersion, in comparison with other conventional schemes, hnportantly, FFSL can automatically maintain the positive definition of the transported tracers, which was an underlying problem in the previous spectral composite method （SCM）. To comprehensively investigate the impact of FFSL on GCM results, we conducted sensitive experiments. Three main improvements resulted： first, rainfall simulation in both distribution and intensity was notably improved, which led to an improvement in precipitation frequency. Second, the dry bias in the lower troposphere was significantly reduced compared with SCM simulations. Third, according to the Taylor diagram, the FFSL scheme yields simulations that are superior to those using the SCM： a higher correlation between model output and observation data was achieved with the FFSL scheme, especially for humidity in lower troposphere. However, the moist bias in the middle and upper troposphere was more pronounced with the FFSL scheme. This bias led to an over-simulation of precipitable water in comparison with reanalysis data. Possible explanations, as well as solutions, are discussed herein.
