The orientation effect of θʹ precipitates in stress-aged Al-Cu alloys has ambiguous interpretations. One view is that θʹ precipitates prefer to grow on the habit planes perpendicular to the applied compressive stres...The orientation effect of θʹ precipitates in stress-aged Al-Cu alloys has ambiguous interpretations. One view is that θʹ precipitates prefer to grow on the habit planes perpendicular to the applied compressive stress, while the other view suggests growth on habit planes parallel to the applied stress. In this study, stress-aged Al-4 wt.%Cu single crystal was sampled from three different <100>Al zone axes to observe the distribution of θʹ precipitates. A hybrid Monte-Carlo/ molecular dynamics simulations were used to investigate the orientation effect of θʹ precipitates. The simulation results are consistent with experimental observations and indicate that θʹ precipitates prefer to grow on the habit planes that are parallel to the direction of the applied compressive stress, not along the planes perpendicular to it. It is also found that 1/2<110> perfect dislocations are generated as θʹ precipitates plates grow thicker, and the reaction of 1/2<110> perfect dislocations decomposing into 1/6<112> Shockley dislocations lead to an increase in the length of θʹ precipitates. The former does not enhance the orientation effect, whereas the latter leads to a more significant orientation effect. Additionally, the degree of the orientation effect of θʹ precipitates is determined by the reduction of 1/2<110> dislocations with a positive correlation between them.展开更多
Potassium-ion batteries(PIBs)hold promise for large-scale energy storage,necessitating the development of high-performance anode materials.Carbons with the advantage of structural versatility,are recognized as the mos...Potassium-ion batteries(PIBs)hold promise for large-scale energy storage,necessitating the development of high-performance anode materials.Carbons with the advantage of structural versatility,are recognized as the most promising anode materials for their commercialization,however the relationship between the carbon anode structure and its electrochemical performance remains unclear.A series of pitch-based soft carbons with different structures were fabricated using carbonization temperatures in the range 600–1400℃,and their changes in carbon configuration and K-storage performance as a function of carbonization temperature were investigated.Correlations between the carbon crystal size and the low-potential plateau region capacity and between the degree of structural disorder of the carbons with their sloping region capacity were revealed.Among all samples,that obtained by carbonization at 700℃had a relatively high degree of disorder and a large interlayer spacing,and had a high reversible capacity of 329.4 mAh g^(-1) with a high initial coulombic efficiency of 72.81%,and maintained a high capacity of 144.2 mAh g^(-1) at the current rate of 5 C.These findings improve our fundamental understanding of the K-storage process in carbon anodes,and thus facilitate the advance of PIBs.展开更多
Aptamers are a type of single-chain oligonucleotide that can combine with a specific target.Due to their simple preparation,easy modification,stable structure and reusability,aptamers have been widely applied as bioch...Aptamers are a type of single-chain oligonucleotide that can combine with a specific target.Due to their simple preparation,easy modification,stable structure and reusability,aptamers have been widely applied as biochemical sensors for medicine,food safety and environmental monitoring.However,there is little research on aptamer-target binding mechanisms,which limits their application and development.Computational simulation has gained much attention for revealing aptamer-target binding mechanisms at the atomic level.This work summarizes the main simulation methods used in the mechanistic analysis of aptamer-target complexes,the characteristics of binding between aptamers and different targets(metal ions,small organic molecules,biomacromolecules,cells,bacteria and viruses),the types of aptamer-target interactions and the factors influencing their strength.It provides a reference for further use of simulations in understanding aptamer-target binding mechanisms.展开更多
A novel twin-rotor piston engine （TRPE） mechanism with high volumetric output and power density was introduced. This new engine comprises an energy conversion system and a differential velocity drive mechanism （DVD...A novel twin-rotor piston engine （TRPE） mechanism with high volumetric output and power density was introduced. This new engine comprises an energy conversion system and a differential velocity drive mechanism （DVDM）. Two special geared four-bar mechanisms, DVDM-1 and DVDM-2, were utilized and compared. Based on the closed loop vector method, a mathematical model for position, velocity, and acceleration of the two mechanisms was established. Numerical examples illustrate that the kinematic characteristics were presented. Expression of the displacement and compression ratio of the two engine mechanisms were derived and compared. It is concluded that both DVDM-1 and DVDM-2 adopted in the proposed TRPE with six vane pistons create thirty-six power strokes per revolution of the output shaft, and the summation of two angles covered by each rocker is always 2x/N as the output shaft rotates an angle of x/N. In DVDM-1, the span angle of a vane piston should be designed to be 10.2°, and the compression ratio should be equal to 10; in DVDM-2, the span angle of a vane piston should be designed to be 10.6°, and the compression ratio should be equal to 4.3.展开更多
The ignition-proof mechanism of ZM5 magnesium alloy added with 0.1% （mass fraction） rare earth （RE） was investigated. The oxide scales and substrates were characterized by scanning electronic microscope （SEM）, X...The ignition-proof mechanism of ZM5 magnesium alloy added with 0.1% （mass fraction） rare earth （RE） was investigated. The oxide scales and substrates were characterized by scanning electronic microscope （SEM）, X-ray diffraction （XRD）, energy dispersive spectrometer （EDS） and tensile test. And an oxidation model of ZM5 alloy with RE was established. The results show that the ignition temperature of ZM5 alloy is particularly elevated from 654 to 823 ℃, the microstructure is refined, and the tensile strength is slightly improved from 168.2 to 174.6 MPa by adding 0.1% RE. A double-layer oxidation film formed on the alloy surface under high temperature mainly consists of MgO, RE203 and A1203, which is 2.5-3.5 μm in thickness. It is found that the forming of protective oxidation film on the thermodynamics is attributed to RE elements congregating on the surface of molten Mg alloy.展开更多
In the present investigation, electroless Ni-Cu-P/n-TiN composite coating was prepared using alkaline citrate-based bath. X-ray diffraction （XRD）, scanning electron microscopy（SEM）, energy-dispersive spectroscopy...In the present investigation, electroless Ni-Cu-P/n-TiN composite coating was prepared using alkaline citrate-based bath. X-ray diffraction （XRD）, scanning electron microscopy（SEM）, energy-dispersive spectroscopy（EDS）, electrochemical measurements, weight loss tests and Raman spectrometer were used to character the properties of the coating. As the Cu content increased from 7.3 wt% to 24.8 wt%, the corrosion current density of the Ni-Cu-P/n-TiN coating decreased from 10.80 to 4.34 ~tA. And the inclusion of Cu in NiP alloy resulted in refinement and less porosity in microstructure. The addition of TiN resulted in a slight decline in anti-corrosion property of the coating. As the mass loss test showed, Ni-24.8%Cu-P exhibited perfect corrosion resistance. Studies by Raman spectroscopy on coatings proved that Cu（II）3（PO4）（OH）3, Cu（OH）2 and CuO were examined while no compound of nickel was found, and Cu exhibited preferred corrosion in saline solution, providing cathodic protection to Ni alloy.展开更多
The effect of dolomite with different particle size fractions on hematite flotation was studied using sodium oleate as collector at p H of about 9. The effect mechanism of dolomite on hematite flotation was investigat...The effect of dolomite with different particle size fractions on hematite flotation was studied using sodium oleate as collector at p H of about 9. The effect mechanism of dolomite on hematite flotation was investigated by means of solution chemistry, ultraviolet spectrophotometry(UV), inductively coupled plasma atomic emission spectrometry(ICP-AES) and X-ray photoelectron spectroscopy(XPS). It is observed that dolomite with different size fractions has depressing effect on hematite flotation using sodium oleate as collector, and dolomite could be the "mineral depressant" of hematite using sodium oleate as collector. The reasons for that are concerned with sodium oleate consumption and the adsorption onto hematite of dissolved species of dolomite.展开更多
Using the negative eigenvalue theory and the infinite order perturbation theory, a new method was developed to solve the eigenvectors of disordered systems. The result shows that eigenvectors change from the extended ...Using the negative eigenvalue theory and the infinite order perturbation theory, a new method was developed to solve the eigenvectors of disordered systems. The result shows that eigenvectors change from the extended state to the localized state with the increase of the site points and the disordered degree of the system. When electric field is exerted, the electrons transfer from one localized state to another one. The conductivity is induced by the electron transfer. The authors derive the formula of electron conductivity and find the electron hops between localized states whose energies are close to each other, whereas localized positions differ from each other greatly. At low temperature the disordered system has the character of the negative differential dependence of resistivity and temperature.展开更多
The mechanism of removing phosphate by MSWI(municipal solid waste incineration)fly ash was investigated by SEM(scanning electron microscopy)with EDS(energy dispersion spectrum),XRD(X-ray diffraction),FT-IR(Fourier tra...The mechanism of removing phosphate by MSWI(municipal solid waste incineration)fly ash was investigated by SEM(scanning electron microscopy)with EDS(energy dispersion spectrum),XRD(X-ray diffraction),FT-IR(Fourier transform infrared spectroscopy),BET(specific surface area),and BJH(pore size distribution).The results indicate that the removal rate of phosphate(100 mg/L)in 50 mL phosphorus wastewater reaches at 99.9% as the dosage of MSWI fly ash being 0.9000 g under room temperature.The specific surface area of MSWI fly ash is less than 6.1 m2/g and the total pore volume is below 0.021 cm3/g,suggesting that the absorption capacity of calcite is too weak to play an important role in phosphate removal.SEM images show that drastic changes had taken place on its specific surface shape after reaction,and EDS tests indicate that some phosphate precipitates are formed and attached onto MSWI fly ash particles.Chemical precipitation is the main manner of phosphate removal and the main reaction is: 3Ca2++2 PO4 3-+xH2O→Ca3(PO4)2↓·xH2O.Besides,XRD tests show that the composition of MSWI fly ash is complex,but CaSO4 is likely to be the main source of Ca2+.The soluble heavy metals in MSWI fly ash are stabilized by phosphate.展开更多
During the last decade, many variants of the original particle swarm optimization （PSO） algorithm have been proposed for global numerical optimization, hut they usually face many challenges such as low solution qual...During the last decade, many variants of the original particle swarm optimization （PSO） algorithm have been proposed for global numerical optimization, hut they usually face many challenges such as low solution quality and slow convergence speed on multimodal function optimization. A composite particle swarm optimization （CPSO） for solving these difficulties is presented, in which a novel learning strategy plus an assisted search mechanism framework is used. Instead of simple learning strategy of the original PSO, the proposed CPSO combines one particle＇s historical best information and the global best information into one learning exemplar to guide the particle movement. The proposed learning strategy can reserve the original search information and lead to faster convergence speed. The proposed assisted search mechanism is designed to look for the global optimum. Search direction of particles can be greatly changed by this mechanism so that the algorithm has a large chance to escape from local optima. In order to make the assisted search mechanism more efficient and the algorithm more reliable, the executive probability of the assisted search mechanism is adjusted by the feedback of the improvement degree of optimal value after each iteration. According to the result of numerical experiments on multimodal benchmark functions such as Schwefel, Rastrigin, Ackley and Griewank both with and without coordinate rotation, the proposed CPSO offers faster convergence speed, higher quality solution and stronger robustness than other variants of PSO.展开更多
The Zn(Ⅱ) phthalocyanine sensitized TiO2(ZnPc-TiO2) nanoparticles were prepared by hydrothermal method via impregnation with ZnPc.The as-prepared photocatalysts were characterized by X-ray diffractometry(XRD) and dif...The Zn(Ⅱ) phthalocyanine sensitized TiO2(ZnPc-TiO2) nanoparticles were prepared by hydrothermal method via impregnation with ZnPc.The as-prepared photocatalysts were characterized by X-ray diffractometry(XRD) and diffuse reflectance spectroscopy(DRS),and the surface photovoltage spectroscopy(SPS) and photocatalytic degradation of rhodamine B(RhB) were studied under illuminating.The experimental results indicate that TiO2 sensitized by ZnPc extends its absorption band into the visible region effectively,and the sensitized TiO2 has higher activity than TiO2(Degussa P-25) under the simulated solar light and the visible light.Based on the DRS and SPS results,the mechanism about the photogenerated carrier transfer between TiO2 and ZnPc is proposed.At a lower ZnPc content(≤0.20 μmol/g),ZnPc monomer acts as the electron donor,which provides the photoinduced electrons to the conduction band of TiO2.These photoinduced electrons can transfer to molecular oxygen(O2),leading to the formation of active species,such as superoxide/hydroxide radicals and singlet oxygen,which is beneficial to the photocatalytic reaction.While at a higher ZnPc content(>0.20 μmol/g),the formation of ZnPc dimer results in the decrease of photocatalytic activities of ZnPc-TiO2 photocatalyst.展开更多
In order to investigate the existing form and action mechanism of minor scandium （Sc） and zirconium （Zr） in AI-Cu-Mg alloy, microstructures of Al-4Cu-1Mg-Sc-Zr alloy under different conditions, including states of...In order to investigate the existing form and action mechanism of minor scandium （Sc） and zirconium （Zr） in AI-Cu-Mg alloy, microstructures of Al-4Cu-1Mg-Sc-Zr alloy under different conditions, including states of as-cast, homogenized, hot-rolled, as-solution and natural aged, were observed by scanning electron microscopy （SEM）, X-ray diffractometry （XRD） and transmission electron microscopy （TEM）. It is revealed that Sc and Zr are completely dissolved into the supersaturated solid solution in as-cast ingot, but grain refinement is not observed. Coffee-bean-like AI3（Sc, Zr） particles deposit during homogenization of ingot induce an increase in hardness. Al3（Sc, Zr） particles are slightly coarsened in as-solution samples, but they still maintain coherent to matrix, which indicates a high thermal stability of these particles. Good coherency ofAl3（Sc, Zr） particles makes some benefits for inhibiting recrystallization and reserving work-hardening.展开更多
The effects of tensile temperatures ranging from 100 K to 900 K on the phase transition of hexagonal close-packed(HCP)zirconium were investigated by molecular dynamics simulations,which were combined with experimental...The effects of tensile temperatures ranging from 100 K to 900 K on the phase transition of hexagonal close-packed(HCP)zirconium were investigated by molecular dynamics simulations,which were combined with experimental observation under high resolution transmission electron microscopy.The results show that externally applied loading first induced the HCP to body-centered cubic(BCC)phase transition in the Pitsch-Schrader(PS)orientation relationship(OR).Then,the face-centered cubic(FCC)structure transformed from the BCC phase in the Bain path.However,the HCP-to-BCC transition was incomplete at 100 K and 300 K,resulting in a prismatic-type OR between the FCC and original HCP phase.Additionally,at the temperature ranging from 100 K to 600 K,the inverse BCC-to-HCP transition occurred locally following other variants of the PS OR,resulting in a basal-type relation between the newly generated HCP and FCC phases.A higher tensile temperature promoted the amount of FCC phase transforming into the BCC phase when the strain exceeded 45%.Besides,the crystal stretched at lower temperatures exhibits relatively higher strength but by the compromise of plasticity.This study reveals the deformation mechanisms in HCP-Zr at different temperatures,which may provide a better understanding of the deformation mechanism of zirconium alloys under different application environments.展开更多
By using the first-principle calculations and nonequilibrium Green functions method, the electronic transport properties of molecular devices constructed by C82, C80BN and C80N2 were studied. The results show that the...By using the first-principle calculations and nonequilibrium Green functions method, the electronic transport properties of molecular devices constructed by C82, C80BN and C80N2 were studied. The results show that the electronic transport properties of molecular devices are affected by doped atoms. Negative differential resistance (NDR) behavior can be observed in certain bias regions for C82 and C80BN molecular devices but cannot be observed for C80N2 molecular device. A mechanism for the negative differential resistance behavior was suggested.展开更多
Based on the Fermi's golden rule and the theory of Boltzmann collision term approximation, a physically-based model for hole scattering rate(SR) in strained Si1-x Gex/(100)Si was presented, which takes into accoun...Based on the Fermi's golden rule and the theory of Boltzmann collision term approximation, a physically-based model for hole scattering rate(SR) in strained Si1-x Gex/(100)Si was presented, which takes into account a variety of scattering mechanisms,including ionized impurity, acoustic phonon, non-polar optical phonon and alloy disorder scattering. It is indicated that the SRs of acoustic phonon and non-polar optical phonon decrease under the strain, and the total SR in strained Si1-x Gex/(100)Si also decreases obviously with increasing Ge fraction(x). Moreover, the total SR continues to show a constant tendency when x is less than 0.3. In comparison with bulk Si, the total SR of strained Si1-x Gex/(100) Si decreases by about 58%.展开更多
Carboxylmethyl cellulose(CMC) has become a commercial organic binder in agglomeration of iron ore concentrates. The relative molecular mass and degree of substitution(DS) of CMC have a large impact on its binding perf...Carboxylmethyl cellulose(CMC) has become a commercial organic binder in agglomeration of iron ore concentrates. The relative molecular mass and degree of substitution(DS) of CMC have a large impact on its binding performance. The interaction mechanism between CMC and iron ore particles was analyzed through Zeta potential measurements, adsorption measurements and infrared spectra. The results show that the interaction is chemical adsorption-oriented and the CMC's adsorption performance is related to the properties of CMC as well as the type of iron oxides. CMC has a greater affinity to Fe2O3 than Fe3O4, and CMC with higher relative molecular mass shows a higher adsorption isotherm. Pelletization of practical iron ore concentrates added with CMC further illustrates that CMC with higher relative molecular mass or DS exhibits a better binding performance, which is consistent with the results of adsorption tests.展开更多
基金Project(2023YFB3710503) supported by the National Key R&D Program of ChinaProject(52305439) supported by the National Natural Science Foundation of China。
文摘The orientation effect of θʹ precipitates in stress-aged Al-Cu alloys has ambiguous interpretations. One view is that θʹ precipitates prefer to grow on the habit planes perpendicular to the applied compressive stress, while the other view suggests growth on habit planes parallel to the applied stress. In this study, stress-aged Al-4 wt.%Cu single crystal was sampled from three different <100>Al zone axes to observe the distribution of θʹ precipitates. A hybrid Monte-Carlo/ molecular dynamics simulations were used to investigate the orientation effect of θʹ precipitates. The simulation results are consistent with experimental observations and indicate that θʹ precipitates prefer to grow on the habit planes that are parallel to the direction of the applied compressive stress, not along the planes perpendicular to it. It is also found that 1/2<110> perfect dislocations are generated as θʹ precipitates plates grow thicker, and the reaction of 1/2<110> perfect dislocations decomposing into 1/6<112> Shockley dislocations lead to an increase in the length of θʹ precipitates. The former does not enhance the orientation effect, whereas the latter leads to a more significant orientation effect. Additionally, the degree of the orientation effect of θʹ precipitates is determined by the reduction of 1/2<110> dislocations with a positive correlation between them.
文摘Potassium-ion batteries(PIBs)hold promise for large-scale energy storage,necessitating the development of high-performance anode materials.Carbons with the advantage of structural versatility,are recognized as the most promising anode materials for their commercialization,however the relationship between the carbon anode structure and its electrochemical performance remains unclear.A series of pitch-based soft carbons with different structures were fabricated using carbonization temperatures in the range 600–1400℃,and their changes in carbon configuration and K-storage performance as a function of carbonization temperature were investigated.Correlations between the carbon crystal size and the low-potential plateau region capacity and between the degree of structural disorder of the carbons with their sloping region capacity were revealed.Among all samples,that obtained by carbonization at 700℃had a relatively high degree of disorder and a large interlayer spacing,and had a high reversible capacity of 329.4 mAh g^(-1) with a high initial coulombic efficiency of 72.81%,and maintained a high capacity of 144.2 mAh g^(-1) at the current rate of 5 C.These findings improve our fundamental understanding of the K-storage process in carbon anodes,and thus facilitate the advance of PIBs.
文摘Aptamers are a type of single-chain oligonucleotide that can combine with a specific target.Due to their simple preparation,easy modification,stable structure and reusability,aptamers have been widely applied as biochemical sensors for medicine,food safety and environmental monitoring.However,there is little research on aptamer-target binding mechanisms,which limits their application and development.Computational simulation has gained much attention for revealing aptamer-target binding mechanisms at the atomic level.This work summarizes the main simulation methods used in the mechanistic analysis of aptamer-target complexes,the characteristics of binding between aptamers and different targets(metal ions,small organic molecules,biomacromolecules,cells,bacteria and viruses),the types of aptamer-target interactions and the factors influencing their strength.It provides a reference for further use of simulations in understanding aptamer-target binding mechanisms.
基金Project(7131109) supported the by National Defense Pre-research Foundation of ChinaProject(50975278) supported by National the Natural Science Foundation of China
文摘A novel twin-rotor piston engine （TRPE） mechanism with high volumetric output and power density was introduced. This new engine comprises an energy conversion system and a differential velocity drive mechanism （DVDM）. Two special geared four-bar mechanisms, DVDM-1 and DVDM-2, were utilized and compared. Based on the closed loop vector method, a mathematical model for position, velocity, and acceleration of the two mechanisms was established. Numerical examples illustrate that the kinematic characteristics were presented. Expression of the displacement and compression ratio of the two engine mechanisms were derived and compared. It is concluded that both DVDM-1 and DVDM-2 adopted in the proposed TRPE with six vane pistons create thirty-six power strokes per revolution of the output shaft, and the summation of two angles covered by each rocker is always 2x/N as the output shaft rotates an angle of x/N. In DVDM-1, the span angle of a vane piston should be designed to be 10.2°, and the compression ratio should be equal to 10; in DVDM-2, the span angle of a vane piston should be designed to be 10.6°, and the compression ratio should be equal to 4.3.
基金Project(2004BB8429) supported by Chongqing Municipal Science and Technology Commission, China
文摘The ignition-proof mechanism of ZM5 magnesium alloy added with 0.1% （mass fraction） rare earth （RE） was investigated. The oxide scales and substrates were characterized by scanning electronic microscope （SEM）, X-ray diffraction （XRD）, energy dispersive spectrometer （EDS） and tensile test. And an oxidation model of ZM5 alloy with RE was established. The results show that the ignition temperature of ZM5 alloy is particularly elevated from 654 to 823 ℃, the microstructure is refined, and the tensile strength is slightly improved from 168.2 to 174.6 MPa by adding 0.1% RE. A double-layer oxidation film formed on the alloy surface under high temperature mainly consists of MgO, RE203 and A1203, which is 2.5-3.5 μm in thickness. It is found that the forming of protective oxidation film on the thermodynamics is attributed to RE elements congregating on the surface of molten Mg alloy.
基金Project(K1403375-11)supported by Science and Technology Planning Project of Changsha,ChinaProject(2015D009)supported by the Planned Science and Technology Project of Qingyuan City,ChinaProject(2015B04)supported by the Planned Science and Technology Project of Qingcheng District,Qingyuan City,China
文摘In the present investigation, electroless Ni-Cu-P/n-TiN composite coating was prepared using alkaline citrate-based bath. X-ray diffraction （XRD）, scanning electron microscopy（SEM）, energy-dispersive spectroscopy（EDS）, electrochemical measurements, weight loss tests and Raman spectrometer were used to character the properties of the coating. As the Cu content increased from 7.3 wt% to 24.8 wt%, the corrosion current density of the Ni-Cu-P/n-TiN coating decreased from 10.80 to 4.34 ~tA. And the inclusion of Cu in NiP alloy resulted in refinement and less porosity in microstructure. The addition of TiN resulted in a slight decline in anti-corrosion property of the coating. As the mass loss test showed, Ni-24.8%Cu-P exhibited perfect corrosion resistance. Studies by Raman spectroscopy on coatings proved that Cu（II）3（PO4）（OH）3, Cu（OH）2 and CuO were examined while no compound of nickel was found, and Cu exhibited preferred corrosion in saline solution, providing cathodic protection to Ni alloy.
基金Project(51374079)supported by the National Natural Science Foundation of ChinaProject(KKSY201521031)supported by Talent Cultivation Foundation of Kunming University of Science and Technology,ChinaProject(2015Y067)supported by Foundation of Yunnan Educational Committee,China
文摘The effect of dolomite with different particle size fractions on hematite flotation was studied using sodium oleate as collector at p H of about 9. The effect mechanism of dolomite on hematite flotation was investigated by means of solution chemistry, ultraviolet spectrophotometry(UV), inductively coupled plasma atomic emission spectrometry(ICP-AES) and X-ray photoelectron spectroscopy(XPS). It is observed that dolomite with different size fractions has depressing effect on hematite flotation using sodium oleate as collector, and dolomite could be the "mineral depressant" of hematite using sodium oleate as collector. The reasons for that are concerned with sodium oleate consumption and the adsorption onto hematite of dissolved species of dolomite.
文摘Using the negative eigenvalue theory and the infinite order perturbation theory, a new method was developed to solve the eigenvectors of disordered systems. The result shows that eigenvectors change from the extended state to the localized state with the increase of the site points and the disordered degree of the system. When electric field is exerted, the electrons transfer from one localized state to another one. The conductivity is induced by the electron transfer. The authors derive the formula of electron conductivity and find the electron hops between localized states whose energies are close to each other, whereas localized positions differ from each other greatly. At low temperature the disordered system has the character of the negative differential dependence of resistivity and temperature.
基金Projects(51108100,50808184)supported by the National Natural Science Foundation of ChinaProject(100Z007)supported by the Ministry of Education of China+1 种基金Project(200103YB020)supported by Foundation of Guangxi Educational Committee,ChinaProject supported by Guangxi Normal University Education Development Foundation for Young Scholars,China
文摘The mechanism of removing phosphate by MSWI(municipal solid waste incineration)fly ash was investigated by SEM(scanning electron microscopy)with EDS(energy dispersion spectrum),XRD(X-ray diffraction),FT-IR(Fourier transform infrared spectroscopy),BET(specific surface area),and BJH(pore size distribution).The results indicate that the removal rate of phosphate(100 mg/L)in 50 mL phosphorus wastewater reaches at 99.9% as the dosage of MSWI fly ash being 0.9000 g under room temperature.The specific surface area of MSWI fly ash is less than 6.1 m2/g and the total pore volume is below 0.021 cm3/g,suggesting that the absorption capacity of calcite is too weak to play an important role in phosphate removal.SEM images show that drastic changes had taken place on its specific surface shape after reaction,and EDS tests indicate that some phosphate precipitates are formed and attached onto MSWI fly ash particles.Chemical precipitation is the main manner of phosphate removal and the main reaction is: 3Ca2++2 PO4 3-+xH2O→Ca3(PO4)2↓·xH2O.Besides,XRD tests show that the composition of MSWI fly ash is complex,but CaSO4 is likely to be the main source of Ca2+.The soluble heavy metals in MSWI fly ash are stabilized by phosphate.
基金Projects(50275150,61173052)supported by the National Natural Science Foundation of China
文摘During the last decade, many variants of the original particle swarm optimization （PSO） algorithm have been proposed for global numerical optimization, hut they usually face many challenges such as low solution quality and slow convergence speed on multimodal function optimization. A composite particle swarm optimization （CPSO） for solving these difficulties is presented, in which a novel learning strategy plus an assisted search mechanism framework is used. Instead of simple learning strategy of the original PSO, the proposed CPSO combines one particle＇s historical best information and the global best information into one learning exemplar to guide the particle movement. The proposed learning strategy can reserve the original search information and lead to faster convergence speed. The proposed assisted search mechanism is designed to look for the global optimum. Search direction of particles can be greatly changed by this mechanism so that the algorithm has a large chance to escape from local optima. In order to make the assisted search mechanism more efficient and the algorithm more reliable, the executive probability of the assisted search mechanism is adjusted by the feedback of the improvement degree of optimal value after each iteration. According to the result of numerical experiments on multimodal benchmark functions such as Schwefel, Rastrigin, Ackley and Griewank both with and without coordinate rotation, the proposed CPSO offers faster convergence speed, higher quality solution and stronger robustness than other variants of PSO.
基金Project(20431030) supported by the National Natural Science Foundation of ChinaProject(2006RFQXS096) supported by the Foundation for Science and Technology Innovation Talents of Harbin, China+1 种基金Project(1152Z002) supported by the Key Projects of Educational Department of Heilongjiang Province, ChinaProject(LBH-Q07111) supported by Heilongjiang Postdoctoral Funds for Scientific Research Initiation
文摘The Zn(Ⅱ) phthalocyanine sensitized TiO2(ZnPc-TiO2) nanoparticles were prepared by hydrothermal method via impregnation with ZnPc.The as-prepared photocatalysts were characterized by X-ray diffractometry(XRD) and diffuse reflectance spectroscopy(DRS),and the surface photovoltage spectroscopy(SPS) and photocatalytic degradation of rhodamine B(RhB) were studied under illuminating.The experimental results indicate that TiO2 sensitized by ZnPc extends its absorption band into the visible region effectively,and the sensitized TiO2 has higher activity than TiO2(Degussa P-25) under the simulated solar light and the visible light.Based on the DRS and SPS results,the mechanism about the photogenerated carrier transfer between TiO2 and ZnPc is proposed.At a lower ZnPc content(≤0.20 μmol/g),ZnPc monomer acts as the electron donor,which provides the photoinduced electrons to the conduction band of TiO2.These photoinduced electrons can transfer to molecular oxygen(O2),leading to the formation of active species,such as superoxide/hydroxide radicals and singlet oxygen,which is beneficial to the photocatalytic reaction.While at a higher ZnPc content(>0.20 μmol/g),the formation of ZnPc dimer results in the decrease of photocatalytic activities of ZnPc-TiO2 photocatalyst.
基金Project(2005DFA50550) supported by International Science and Technology Cooperation Program of ChinaProject(2005CB623705) supported by the National Basic Research Program of China
文摘In order to investigate the existing form and action mechanism of minor scandium （Sc） and zirconium （Zr） in AI-Cu-Mg alloy, microstructures of Al-4Cu-1Mg-Sc-Zr alloy under different conditions, including states of as-cast, homogenized, hot-rolled, as-solution and natural aged, were observed by scanning electron microscopy （SEM）, X-ray diffractometry （XRD） and transmission electron microscopy （TEM）. It is revealed that Sc and Zr are completely dissolved into the supersaturated solid solution in as-cast ingot, but grain refinement is not observed. Coffee-bean-like AI3（Sc, Zr） particles deposit during homogenization of ingot induce an increase in hardness. Al3（Sc, Zr） particles are slightly coarsened in as-solution samples, but they still maintain coherent to matrix, which indicates a high thermal stability of these particles. Good coherency ofAl3（Sc, Zr） particles makes some benefits for inhibiting recrystallization and reserving work-hardening.
基金Projects(51901248,51828102)supported by the National Natural Science Foundation of ChinaProject(2018JJ3649)supported by the Natural Science Foundation of Hunan Province,ChinaProject(2019CX026)supported by the Innovation-driven Plan in Central South University,China。
文摘The effects of tensile temperatures ranging from 100 K to 900 K on the phase transition of hexagonal close-packed(HCP)zirconium were investigated by molecular dynamics simulations,which were combined with experimental observation under high resolution transmission electron microscopy.The results show that externally applied loading first induced the HCP to body-centered cubic(BCC)phase transition in the Pitsch-Schrader(PS)orientation relationship(OR).Then,the face-centered cubic(FCC)structure transformed from the BCC phase in the Bain path.However,the HCP-to-BCC transition was incomplete at 100 K and 300 K,resulting in a prismatic-type OR between the FCC and original HCP phase.Additionally,at the temperature ranging from 100 K to 600 K,the inverse BCC-to-HCP transition occurred locally following other variants of the PS OR,resulting in a basal-type relation between the newly generated HCP and FCC phases.A higher tensile temperature promoted the amount of FCC phase transforming into the BCC phase when the strain exceeded 45%.Besides,the crystal stretched at lower temperatures exhibits relatively higher strength but by the compromise of plasticity.This study reveals the deformation mechanisms in HCP-Zr at different temperatures,which may provide a better understanding of the deformation mechanism of zirconium alloys under different application environments.
基金Project(50721003)supported by the National Natural Science Foundation of ChinaProject(10C1171)supported by the Scientific Research Fund of Hunan Provincial Education Department,ChinaProject(11JJ3073)supported by the Natural Science Foundation of Hunan Province,China
文摘By using the first-principle calculations and nonequilibrium Green functions method, the electronic transport properties of molecular devices constructed by C82, C80BN and C80N2 were studied. The results show that the electronic transport properties of molecular devices are affected by doped atoms. Negative differential resistance (NDR) behavior can be observed in certain bias regions for C82 and C80BN molecular devices but cannot be observed for C80N2 molecular device. A mechanism for the negative differential resistance behavior was suggested.
基金Project(JY0300122503)supported by the Research Fund for the Doctoral Program of Higher Education of ChinaProject(P140c090303110c0904)supported by NLAIC Research Fund,ChinaProjects(K5051225014,7214608503)supported by the Fundamental Research Funds for the Central Universities,China
文摘Based on the Fermi's golden rule and the theory of Boltzmann collision term approximation, a physically-based model for hole scattering rate(SR) in strained Si1-x Gex/(100)Si was presented, which takes into account a variety of scattering mechanisms,including ionized impurity, acoustic phonon, non-polar optical phonon and alloy disorder scattering. It is indicated that the SRs of acoustic phonon and non-polar optical phonon decrease under the strain, and the total SR in strained Si1-x Gex/(100)Si also decreases obviously with increasing Ge fraction(x). Moreover, the total SR continues to show a constant tendency when x is less than 0.3. In comparison with bulk Si, the total SR of strained Si1-x Gex/(100) Si decreases by about 58%.
基金Project(2012zzts101)supported by the Fundamental Research Funds for the Central Universities,China
文摘Carboxylmethyl cellulose(CMC) has become a commercial organic binder in agglomeration of iron ore concentrates. The relative molecular mass and degree of substitution(DS) of CMC have a large impact on its binding performance. The interaction mechanism between CMC and iron ore particles was analyzed through Zeta potential measurements, adsorption measurements and infrared spectra. The results show that the interaction is chemical adsorption-oriented and the CMC's adsorption performance is related to the properties of CMC as well as the type of iron oxides. CMC has a greater affinity to Fe2O3 than Fe3O4, and CMC with higher relative molecular mass shows a higher adsorption isotherm. Pelletization of practical iron ore concentrates added with CMC further illustrates that CMC with higher relative molecular mass or DS exhibits a better binding performance, which is consistent with the results of adsorption tests.
