A new phase of RhB4is predicted based on first-principles calculations. The new phase belongs to the orthorhombic Pnnm space group, named as o-RhB4, and analysis of the calculated enthalpy shows that o-RhB4belongs to ...A new phase of RhB4is predicted based on first-principles calculations. The new phase belongs to the orthorhombic Pnnm space group, named as o-RhB4, and analysis of the calculated enthalpy shows that o-RhB4belongs to the orthorhombic Pnnm space group. The calculated phonon band structure shows that the orthorhombic Pnnm o-RhB4structure is stable at ambient pressure. We expect that the phase transition can be further confirmed by experiments.展开更多
Combining first-principles calculations with the particle swarm optimization (PSO) algorithm, we have explored the ground-state structure of Pd2N, whose structure is in debate although it is the first synthesized bi...Combining first-principles calculations with the particle swarm optimization (PSO) algorithm, we have explored the ground-state structure of Pd2N, whose structure is in debate although it is the first synthesized binary platinum group nitride. The ground-state structure is predicted to be tetragonal with space group P^-4m2, which is energetically more favorable than the previously proposed orthorhombic Co2N-type structure. The stability is confirmed by the subsequent calculations on the phonon dispersion curves and elastic constants. Furthermore, the calculated mechanical properties indicate that Pd2N has low incompressibility and is a common hard material.展开更多
Zero-dimensional metal halides are of unique structures and tunable photoluminescence properties,showing great potential applications such as light-emitting diodes(LEDs)and sensing.Herein,we successfully synthesized C...Zero-dimensional metal halides are of unique structures and tunable photoluminescence properties,showing great potential applications such as light-emitting diodes(LEDs)and sensing.Herein,we successfully synthesized Cu^(+)doped(MA)_(2)ZnCl_(4)metal halides by a slow evaporation solvent method.The introduction of Cu^(+)results in sky-blue self-trapped exciton emission in(MA)_(2)ZnCl_(4)at 486 nm at room temperature,and a photoluminescence quantum yield is as high as 54.9%.Interestingly,at low temperatures,Cu^(+)-doped(MA)_(2)ZnCl_(4)exhibits two emission peaks located at 482 and 605 nm,respectively.This temperaturedependent dual emission indicates two excited state structures that exist on the triplet excited-state potential energy surface.In addition,the temperature sensor we fitted has good performance(Sr=1.65%·K^(−1)),which is the first attempt in Cu^(+)doped Znbased metal halides.Our work enriches the family of sky-blue metal halides and provides a promising strategy for building skyblue LEDs.展开更多
The crystal structure of CaSrFe<sub>0.75</sub>Co<sub>0.75</sub>Mn<sub>0.5</sub>O<sub>6−δ</sub> is investigated through neutron diffraction techniques in this study. The...The crystal structure of CaSrFe<sub>0.75</sub>Co<sub>0.75</sub>Mn<sub>0.5</sub>O<sub>6−δ</sub> is investigated through neutron diffraction techniques in this study. The material is synthesized using a solid-state synthesis method at a temperature of 1200˚C. Neutron diffraction data is subjected to Rietveld refinement, and a comparative analysis with X-ray diffraction (XRD) data is performed to unravel the structural details of the material. The findings reveal that the synthesized material exhibits a cubic crystal structure with a Pm-3m phase. The neutron diffraction results offer valuable insights into the arrangement of atoms within the lattice, contributing to a comprehensive understanding of the material’s structural properties. This research enhances our knowledge of CaSrFe0.75</sub>Co0.75</sub>Mn0.5</sub>O6−δ</sub>, with potential implications for its applications in various technological and scientific domains.展开更多
With the aid of the molecular orbital DMol3 program,the energetics and electronic structures of several AlnC(n = 2-7) configurations have been searched and calculated by improved minimum energy paths(MEPs) by sett...With the aid of the molecular orbital DMol3 program,the energetics and electronic structures of several AlnC(n = 2-7) configurations have been searched and calculated by improved minimum energy paths(MEPs) by setting "imaging product".A new high symmetry,supervalence isomer of Al5C cluster,i.e.,D5h-Al5C,at the local minimum in the MEPs is detected.Several parameters,such as binding energy,HOMO-LUMO energy gap,vertical electron detachment energy and electron affinity energy,are calculated to characterize and evaluate the stability of three Al5C configurations,i.e.,D5h-Al5C,Cs-Al5C and C1-Al5C.The results show that the D5h-Al5C cluster is the ground state structure instead of Cs-Al5C.Due to the formation of many central σ bonds after polymerizing for D5h-Al5C,the decrease of the energy for HOMO orbit results in more territory for HOMO electrons of dislocation effect,then the energy difference between HOMO and LUMO is increasing to enhance the stability of molecules to produce such supervalence structure of Al5C cluster.The configuration evolution between D5h-Al5C,Cs-Al5C and C1-Al5C and the synthesis preference in the mode of Al5 + C → Al5C reveals that the Cs-Al5C and C1-Al5C con-figurations are permissive to coexist with D5h-Al5C structure in energetics.展开更多
Solvents have an essential association with polymer solution behavior.However,few researches have been deeply done on this respect.In recent years,our research group focus on the study on effect of solvent properties ...Solvents have an essential association with polymer solution behavior.However,few researches have been deeply done on this respect.In recent years,our research group focus on the study on effect of solvent properties on solution behavior and film condensed state structure for semi-rigid conjugated polymer up till to apply for optoelectronic device.Herein,influence of solvent properties including solubility of solvent,aromaticity,polarity and hydrogen bonds on semi-rigid polymer chain solution behavior,i.e.,single chain conformation,chain shape,size and chains aggregated density were studied by means of static/dynamic laser light scattering(DLS/SLS)and exponential law etc.Effect of solvent properties on condensed state structure of the semi-rigid conjugated polymer film was studied by UV absorption spectroscopy,PL spectroscopy and electron microscopy etc.The essential reasons for the influence were discovered and the mechanism was revealed.It was found that solution behavior with different solvent properties had an essential physical relationship with chains condensed state structure of the semi-rigid conjugated polymers.More importantly,there was a quantitative structure-activity relationship between solution and film.The key to this relationship depended on the interaction between solvent molecules and the semi-rigid conjugated polymer chains.This interaction could also affect optoelectronic devices performance.This study is of great significance to effectively control the condensed state structure of the semirigid conjugated polymers in the process of dynamic evolution from solutions to films.It not only enriches the knowledge and understanding of both semi-rigid conjugated polymer solution behaviors and film condensed state physics based on polymer physics,but also is meaningful to practical application for conjugated polymer and other traditional polymer systems.展开更多
The solventnatures are crucial to deeply reveal solution behavior of macromolecular chains,physical essence of condensed state structures formation of the film as well as the photoelectronic devices performance.Based ...The solventnatures are crucial to deeply reveal solution behavior of macromolecular chains,physical essence of condensed state structures formation of the film as well as the photoelectronic devices performance.Based on the second virial coefficient(A2),effect of the synergistic action of solvents and external electric field on both solution behavior and the film’s condensed state structure for the semi-rigid conjugated polymer,poly[2-methoxy-5-(2’-ethylhexoxy)-1,4-phenylvinylene](MEH-PPV)was investigated by dynamic/static light scattering,photoluminescence spectroscopy and transmission electron microscopy,etc.It was found that although the MEH-PPV solutions with different solvents(toluene,chlorobenzene,chloroform and tetrahydrofuran)all could generate a response to the external electric field,the degree of response varied significantly with the change of solvent nature.Furthermore,ordered degree of the film from the solutions was also obviously different.The essential reason for this responsive difference was firstly revealed in the research,which actually depended on the degree of interaction between the solute and solvent,and this degree of interaction could be quantitatively described by the second virial coefficient(A2).The bigger the A2,the stronger the interaction between solvent and solute in the solution,and the stronger the response to the external electric field.Further,under the induction of external electric field,chains aggregations with different sizes were formed accompanied by large-scale chains ordered structure in the solution.This ordered structure not only can effectively transfer to film prepared by the precursor solution but also is beneficial to enhance the carrier mobility and device efficiency of the photoelectronic film.展开更多
Based on the characteristics of atom types, Hall's electrotopological state indices (En) are calculated for 165 nonionic organic compounds. On the basis of the characteristics of substituent and conjugated matrix, ...Based on the characteristics of atom types, Hall's electrotopological state indices (En) are calculated for 165 nonionic organic compounds. On the basis of the characteristics of substituent and conjugated matrix, a novel molecular structure parameter (G) is defined and calculated for 165 molecules in this paper. En and G show good structural selectivity for organic molecules. G, a satisfactory relationship between bioconcentration factor (BCF) and En, is expressed as: 1gBCF = -0.283 + 1.246G + 0.079E42 + 0.351E9- 0.063E17 (n' = 122, R = 0.967, F = 425.636, s = 0.394), which could provide estimation and prediction for the lgBCF of nonionic organic chemicals. Furthermore, the model is examined to validate overall robustness with Jackknife tests, and the independent variables in model do not exist cross correlation with VIF. All these regression results show that the new parameter G and electrotopological state index have good rationality and efficiency. It is concluded that the En and G will be used widely in quantitative structure-property/activity relationship (QSPR/QSAR) research.展开更多
The structural features and three-dimensional nature of the charge density wave (CDW) state of the layered chalcogenide 1T-TaSe2-xTex (0≤x≤2.0) are characterized by Cs-corrected transmission electron microscopy ...The structural features and three-dimensional nature of the charge density wave (CDW) state of the layered chalcogenide 1T-TaSe2-xTex (0≤x≤2.0) are characterized by Cs-corrected transmission electron microscopy measurements. Notable changes of both average structure and the CDW state arising from Te substitution for Se are clearly demonstrated in samples with x〉0.3. The commensurate CDW state characterized by the known star-of-David clustering in the 1T-TaSe2 crystal becomes visibly unstable with Te substitution and vanishes when x=0.3. The 1T-TaSe2-xTex (0.3≤x≤1.3) samples generally adopt a remarkable incommensurate CDW state with monoclinic distortion, which could be fundamentally in correlation with the strong qq-dependent electron-phonon coupling-induced period-lattice-distortion as identified in TaTe22. Systematic analysis demonstrates that the occurrence of superconductivity is related to the suppression of the commensurate CDW phase and the presence of discommensuration is an evident structural feature observed in the superconducting samples.展开更多
A new technique for considering the stabilizing time-variant state feedback gains is proposed from the viewpoint of information geometry. First, parametrization of the set of all stabilizing time-variant state feedbac...A new technique for considering the stabilizing time-variant state feedback gains is proposed from the viewpoint of information geometry. First, parametrization of the set of all stabilizing time-variant state feedback gains is given. Moreover, a diffeomorphic structure between the set of stabilizing time-variant state feedback gains and the Cartesian product of positive definite matrix and skew symmetric matrix satisfying certain algebraic conditions is constructed. Furthermore, an immersion and some results about the eigenvalue locations of stable state feedback systems are derived.展开更多
Providing the strong spin-orbital interaction, Bismuth is the key element in the family of three-dimensional topological insulators. At the same time, Bismuth itself also has very unusual behavior, existing from the t...Providing the strong spin-orbital interaction, Bismuth is the key element in the family of three-dimensional topological insulators. At the same time, Bismuth itself also has very unusual behavior, existing from the thinnest unit to bulk crystals. Ultrathin Bi (111) bilayers have been theoretically proposed as a two-dimensional topological insulator. The related experimental realization achieved only recently, by growing Bi (111) ultrathin bilayers on topological insulator Bi2Te3 or Bi2Se3 substrates. In this review, we started from the growth mode of Bi (111) bilayers and reviewed our recent progress in the studies of the electronic structures and the one-dimensional topological edge states using scanning tunneling microscopy/spectroscopy (STM/STS), angle-resolved photoemission spectroscopy (ARPES), and first principles calculations.展开更多
Concrete has traditionally been regarded as a durable material requiring little or no maintenance. However, over the past several decades, a number of durability related problems have emerged and stimulated research i...Concrete has traditionally been regarded as a durable material requiring little or no maintenance. However, over the past several decades, a number of durability related problems have emerged and stimulated research into the factors relating to concrete durability globally. The challenge now facing practicing engineers is how to design and build structures that not only satisfy the specified structural requirements, but also achieve the performance levels required from a durability standpoint. Research works on concrete structural durability have been widely reported in the literature over the last several decades. In this paper, reviews of four stages of research work on durability, i e, environments, materials, components, and structures, were presented. Afterwards, the key scientific issues in this field were also pointed out.展开更多
Single crystal of Ba2SbGaSs has been synthesized by the high temperature solidstate reaction method. The compound crystallizes in the orthorhombic space group Pnma with a = 12.177(4), b = 8.880(3), c = 8.982(3) ...Single crystal of Ba2SbGaSs has been synthesized by the high temperature solidstate reaction method. The compound crystallizes in the orthorhombic space group Pnma with a = 12.177(4), b = 8.880(3), c = 8.982(3) A, V= 971.4(6) A3, Z = 4, De = 4.284 g/cm3,μ = 14.487 mm-1, F(000) - 1096, the final R = 0.0171 and wR = 0.0384 for all data. The structure comprises an infinite one-dimensional 1∞[SbGaS5]4- anionic chain constructed from the GaS4 tetrahedra and the SbS5 polyhedra via sharing edge alternately. The paralleled 1∞[SbGaS5]4anionic chains engage with each other and form the two-dimensional Sb-Ga-S layer perpendicular to a-axis with the isolated Ba2+ cations arranged between layers. The IR spectrum and the UV-Vis spectrum have been investigated. Also, the first-principles band structure and density of states calculations indicate that the compound belongs to indirect semiconductor with the band gap of 2.1 eV, which is supported by the UV-Vis diffuse reflectance results.展开更多
For the frequency range of I kHz-lOMHz, the interface state density of Ni contacts on p-GaN is studied using capacitance-voltage (C-V) and conductance-frequency-voltage (G-f-V) measurements at room temperature. To...For the frequency range of I kHz-lOMHz, the interface state density of Ni contacts on p-GaN is studied using capacitance-voltage (C-V) and conductance-frequency-voltage (G-f-V) measurements at room temperature. To obtain the real capacitance and interface state density of the Ni/p-GaN structures, the effects of the series resistance (Rs) on high-frequency (SMHz) capacitance values measured at a reverse and a forward bias are investigated. The mean interface state densities obtained from the CHF-CLF capacitance and the conductance method are 2 ×1012 e V-1 cm-2 and 0.94 × 1012 eV-1 cm-2, respectively. Furthermore, the interface state density derived from the conductance method is higher than that reported from the Ni/n-GaN in the literature, which is ascribed to a poor crystal quality and to a large defect density of the Mg-doped p-GaN.展开更多
The structural parameters of the aggregated state of polyamide (PA)-1010 annealed at various temperatures were computed by means of the desmearing intensity from Smalt Angle X-ray Scattering (SAXS) measurements and by...The structural parameters of the aggregated state of polyamide (PA)-1010 annealed at various temperatures were computed by means of the desmearing intensity from Smalt Angle X-ray Scattering (SAXS) measurements and by using the concept of the distance distribution function. The results indicated that the structural parameters of the aggregated state were strongly dependent upon heat treatment conditions and the maximum values of the structural parameters were obtained for the samples annealed at T = 175 degrees C. The particle size Z annealed at different temperature was ranged between 8.1-12.8nm, and the values of the distance distribution function P-max(Z) were obtained when Z = 4.0-6.8 nm. Using one dimension electron density correlation function (1D EDCF) method long period (L) and thickness of the lamellar (d(0)) were estimated and were found to increase with the increase of the degree of crystallinity.展开更多
Since the main power source of hybrid electric vehicle(HEV) is supplied by the power battery,the predicted performance of power battery,especially the state-of-charge(SOC) estimation has attracted great attention ...Since the main power source of hybrid electric vehicle(HEV) is supplied by the power battery,the predicted performance of power battery,especially the state-of-charge(SOC) estimation has attracted great attention in the area of HEV.However,the value of SOC estimation could not be greatly precise so that the running performance of HEV is greatly affected.A variable structure extended kalman filter(VSEKF)-based estimation method,which could be used to analyze the SOC of lithium-ion battery in the fixed driving condition,is presented.First,the general lower-order battery equivalent circuit model(GLM),which includes column accumulation model,open circuit voltage model and the SOC output model,is established,and the off-line and online model parameters are calculated with hybrid pulse power characteristics(HPPC) test data.Next,a VSEKF estimation method of SOC,which integrates the ampere-hour(Ah) integration method and the extended Kalman filter(EKF) method,is executed with different adaptive weighting coefficients,which are determined according to the different values of open-circuit voltage obtained in the corresponding charging or discharging processes.According to the experimental analysis,the faster convergence speed and more accurate simulating results could be obtained using the VSEKF method in the running performance of HEV.The error rate of SOC estimation with the VSEKF method is focused in the range of 5% to 10% comparing with the range of 20% to 30% using the EKF method and the Ah integration method.In Summary,the accuracy of the SOC estimation in the lithium-ion battery cell and the pack of lithium-ion battery system,which is obtained utilizing the VSEKF method has been significantly improved comparing with the Ah integration method and the EKF method.The VSEKF method utilizing in the SOC estimation in the lithium-ion pack of HEV can be widely used in practical driving conditions.展开更多
Mechanical elastic wheel(ME-wheel)is a new type of non-inflatable safety tyre,and the structure is significantly different from traditional pneumatic tyre.In order to investigate cornering properties of ME-wheel,exper...Mechanical elastic wheel(ME-wheel)is a new type of non-inflatable safety tyre,and the structure is significantly different from traditional pneumatic tyre.In order to investigate cornering properties of ME-wheel,experimental research on mechanics characteristics of ME-wheel under steady-state cornering conditions are carried out.The test of steady-state cornering properties of ME-wheel at different experimental parameter conditions is conducted by test bench for dynamic mechanical properties of tyre.Cornering property curves are used to analyze the steady-state cornering properties of ME-wheel,namely the variation tendency of lateral force or aligning torque with the increase of side-slip angle.Moreover,evaluation indexes for cornering properties of ME-wheel are extracted and the effect of different experimental parameters(including vertical load,friction coefficient,and speed)on cornering properties of ME-wheel is contrastively analyzed.The proposed research can provide certain reference to facilitate structure parameters and cornering properties optimizing process of ME-wheel.展开更多
基金Supported by the Natural Science Foundation of Shandong Province under Grant Nos ZR2016AP02,ZR2016FM38 and ZR2016EMP01the Innovation Project of Ludong University under Grant No LB2016013+1 种基金the Open Project of State Key Laboratory of Superhard Materials of Jilin University under Grant No 201605the National Natural Science Foundation of China under Grant Nos 11704170 and 61705097
文摘A new phase of RhB4is predicted based on first-principles calculations. The new phase belongs to the orthorhombic Pnnm space group, named as o-RhB4, and analysis of the calculated enthalpy shows that o-RhB4belongs to the orthorhombic Pnnm space group. The calculated phonon band structure shows that the orthorhombic Pnnm o-RhB4structure is stable at ambient pressure. We expect that the phase transition can be further confirmed by experiments.
基金Project supported by the Science Foundation of Baoji University of Arts and Sciences,China(Grants Nos.ZK11061,ZK11135,and ZK12048)the Natural Science Foundation of the Education Committee of Shaanxi Province,China(Grant Nos.2013JK0637 and 2013JK0638)the Natural Science Basic Research Plan in Shaanxi Province,China(Grant No.2013JQ1007)
文摘Combining first-principles calculations with the particle swarm optimization (PSO) algorithm, we have explored the ground-state structure of Pd2N, whose structure is in debate although it is the first synthesized binary platinum group nitride. The ground-state structure is predicted to be tetragonal with space group P^-4m2, which is energetically more favorable than the previously proposed orthorhombic Co2N-type structure. The stability is confirmed by the subsequent calculations on the phonon dispersion curves and elastic constants. Furthermore, the calculated mechanical properties indicate that Pd2N has low incompressibility and is a common hard material.
基金This work has been supported by the National Natural Science Foundation of China under Grant No. 10471051, and also by the Key Project of Chinese National Programs for Fundamental Research and Development(973 program) through Grant No. 2004CB318000, and also by the Fundamental Research Funds for the Central Universities under Grant No. M2009027.
基金supported by the National Natural Science Foundation of China(Nos.22175043 and 52162021)Guangxi Science and Technology Plan Project(No.Guike AA23073018)supported by the high-performance computing platform of Guangxi University。
文摘Zero-dimensional metal halides are of unique structures and tunable photoluminescence properties,showing great potential applications such as light-emitting diodes(LEDs)and sensing.Herein,we successfully synthesized Cu^(+)doped(MA)_(2)ZnCl_(4)metal halides by a slow evaporation solvent method.The introduction of Cu^(+)results in sky-blue self-trapped exciton emission in(MA)_(2)ZnCl_(4)at 486 nm at room temperature,and a photoluminescence quantum yield is as high as 54.9%.Interestingly,at low temperatures,Cu^(+)-doped(MA)_(2)ZnCl_(4)exhibits two emission peaks located at 482 and 605 nm,respectively.This temperaturedependent dual emission indicates two excited state structures that exist on the triplet excited-state potential energy surface.In addition,the temperature sensor we fitted has good performance(Sr=1.65%·K^(−1)),which is the first attempt in Cu^(+)doped Znbased metal halides.Our work enriches the family of sky-blue metal halides and provides a promising strategy for building skyblue LEDs.
文摘The crystal structure of CaSrFe<sub>0.75</sub>Co<sub>0.75</sub>Mn<sub>0.5</sub>O<sub>6−δ</sub> is investigated through neutron diffraction techniques in this study. The material is synthesized using a solid-state synthesis method at a temperature of 1200˚C. Neutron diffraction data is subjected to Rietveld refinement, and a comparative analysis with X-ray diffraction (XRD) data is performed to unravel the structural details of the material. The findings reveal that the synthesized material exhibits a cubic crystal structure with a Pm-3m phase. The neutron diffraction results offer valuable insights into the arrangement of atoms within the lattice, contributing to a comprehensive understanding of the material’s structural properties. This research enhances our knowledge of CaSrFe0.75</sub>Co0.75</sub>Mn0.5</sub>O6−δ</sub>, with potential implications for its applications in various technological and scientific domains.
基金Supported by the National Natural Science Foundation of China (No.50771044)the Doctor Start up Foundation of Nanchang Hangkong University (EA201001034)Youth Science Foundation of Jiangxi Educational Committee (GJJ11157)
文摘With the aid of the molecular orbital DMol3 program,the energetics and electronic structures of several AlnC(n = 2-7) configurations have been searched and calculated by improved minimum energy paths(MEPs) by setting "imaging product".A new high symmetry,supervalence isomer of Al5C cluster,i.e.,D5h-Al5C,at the local minimum in the MEPs is detected.Several parameters,such as binding energy,HOMO-LUMO energy gap,vertical electron detachment energy and electron affinity energy,are calculated to characterize and evaluate the stability of three Al5C configurations,i.e.,D5h-Al5C,Cs-Al5C and C1-Al5C.The results show that the D5h-Al5C cluster is the ground state structure instead of Cs-Al5C.Due to the formation of many central σ bonds after polymerizing for D5h-Al5C,the decrease of the energy for HOMO orbit results in more territory for HOMO electrons of dislocation effect,then the energy difference between HOMO and LUMO is increasing to enhance the stability of molecules to produce such supervalence structure of Al5C cluster.The configuration evolution between D5h-Al5C,Cs-Al5C and C1-Al5C and the synthesis preference in the mode of Al5 + C → Al5C reveals that the Cs-Al5C and C1-Al5C con-figurations are permissive to coexist with D5h-Al5C structure in energetics.
基金the National Natural Science Foundation of China(Nos.91333103 and 21574053).
文摘Solvents have an essential association with polymer solution behavior.However,few researches have been deeply done on this respect.In recent years,our research group focus on the study on effect of solvent properties on solution behavior and film condensed state structure for semi-rigid conjugated polymer up till to apply for optoelectronic device.Herein,influence of solvent properties including solubility of solvent,aromaticity,polarity and hydrogen bonds on semi-rigid polymer chain solution behavior,i.e.,single chain conformation,chain shape,size and chains aggregated density were studied by means of static/dynamic laser light scattering(DLS/SLS)and exponential law etc.Effect of solvent properties on condensed state structure of the semi-rigid conjugated polymer film was studied by UV absorption spectroscopy,PL spectroscopy and electron microscopy etc.The essential reasons for the influence were discovered and the mechanism was revealed.It was found that solution behavior with different solvent properties had an essential physical relationship with chains condensed state structure of the semi-rigid conjugated polymers.More importantly,there was a quantitative structure-activity relationship between solution and film.The key to this relationship depended on the interaction between solvent molecules and the semi-rigid conjugated polymer chains.This interaction could also affect optoelectronic devices performance.This study is of great significance to effectively control the condensed state structure of the semirigid conjugated polymers in the process of dynamic evolution from solutions to films.It not only enriches the knowledge and understanding of both semi-rigid conjugated polymer solution behaviors and film condensed state physics based on polymer physics,but also is meaningful to practical application for conjugated polymer and other traditional polymer systems.
基金financially supported by the National Natural Science Foundation of China(Nos.91333103 and 21574053)。
文摘The solventnatures are crucial to deeply reveal solution behavior of macromolecular chains,physical essence of condensed state structures formation of the film as well as the photoelectronic devices performance.Based on the second virial coefficient(A2),effect of the synergistic action of solvents and external electric field on both solution behavior and the film’s condensed state structure for the semi-rigid conjugated polymer,poly[2-methoxy-5-(2’-ethylhexoxy)-1,4-phenylvinylene](MEH-PPV)was investigated by dynamic/static light scattering,photoluminescence spectroscopy and transmission electron microscopy,etc.It was found that although the MEH-PPV solutions with different solvents(toluene,chlorobenzene,chloroform and tetrahydrofuran)all could generate a response to the external electric field,the degree of response varied significantly with the change of solvent nature.Furthermore,ordered degree of the film from the solutions was also obviously different.The essential reason for this responsive difference was firstly revealed in the research,which actually depended on the degree of interaction between the solute and solvent,and this degree of interaction could be quantitatively described by the second virial coefficient(A2).The bigger the A2,the stronger the interaction between solvent and solute in the solution,and the stronger the response to the external electric field.Further,under the induction of external electric field,chains aggregations with different sizes were formed accompanied by large-scale chains ordered structure in the solution.This ordered structure not only can effectively transfer to film prepared by the precursor solution but also is beneficial to enhance the carrier mobility and device efficiency of the photoelectronic film.
基金the State Key Laboratory of Pollution Control and Reuse of China Project Proposal (PCRRF07009)the University Natural Science Foundation of Jiangsu Province (05KJD150221)Natural Science Incubation Foundation of Xuzhou Normal University (05PLY04)
文摘Based on the characteristics of atom types, Hall's electrotopological state indices (En) are calculated for 165 nonionic organic compounds. On the basis of the characteristics of substituent and conjugated matrix, a novel molecular structure parameter (G) is defined and calculated for 165 molecules in this paper. En and G show good structural selectivity for organic molecules. G, a satisfactory relationship between bioconcentration factor (BCF) and En, is expressed as: 1gBCF = -0.283 + 1.246G + 0.079E42 + 0.351E9- 0.063E17 (n' = 122, R = 0.967, F = 425.636, s = 0.394), which could provide estimation and prediction for the lgBCF of nonionic organic chemicals. Furthermore, the model is examined to validate overall robustness with Jackknife tests, and the independent variables in model do not exist cross correlation with VIF. All these regression results show that the new parameter G and electrotopological state index have good rationality and efficiency. It is concluded that the En and G will be used widely in quantitative structure-property/activity relationship (QSPR/QSAR) research.
基金Supported by the National Basic Research Program of China under Grant Nos 2015CB921300 and 2012CB821404the National Key Research and Development Program of China under Grant Nos 2016YFA0300300 and 2016YFA0300404+1 种基金the National Natural Science Foundation of China under Grant Nos 11474323,11604372,11274368,91221102,11190022,11674326 and 91422303the Strategic Priority Research Program(B)of the Chinese Academy of Sciences under Grant No XDB07020000
文摘The structural features and three-dimensional nature of the charge density wave (CDW) state of the layered chalcogenide 1T-TaSe2-xTex (0≤x≤2.0) are characterized by Cs-corrected transmission electron microscopy measurements. Notable changes of both average structure and the CDW state arising from Te substitution for Se are clearly demonstrated in samples with x〉0.3. The commensurate CDW state characterized by the known star-of-David clustering in the 1T-TaSe2 crystal becomes visibly unstable with Te substitution and vanishes when x=0.3. The 1T-TaSe2-xTex (0.3≤x≤1.3) samples generally adopt a remarkable incommensurate CDW state with monoclinic distortion, which could be fundamentally in correlation with the strong qq-dependent electron-phonon coupling-induced period-lattice-distortion as identified in TaTe22. Systematic analysis demonstrates that the occurrence of superconductivity is related to the suppression of the commensurate CDW phase and the presence of discommensuration is an evident structural feature observed in the superconducting samples.
文摘A new technique for considering the stabilizing time-variant state feedback gains is proposed from the viewpoint of information geometry. First, parametrization of the set of all stabilizing time-variant state feedback gains is given. Moreover, a diffeomorphic structure between the set of stabilizing time-variant state feedback gains and the Cartesian product of positive definite matrix and skew symmetric matrix satisfying certain algebraic conditions is constructed. Furthermore, an immersion and some results about the eigenvalue locations of stable state feedback systems are derived.
基金supported by the National Basic Research Program of China (Grants Nos. 2012CB927401,2011CB921902,2013CB921902,and 2011CB922200)the National Natural Science Foundation of China (Grants Nos. 91021002,11174199,11134008,and 11274228)SCSTC (Grant Nos. 11JC1405000,11PJ1405200,and 12JC1405300)
文摘Providing the strong spin-orbital interaction, Bismuth is the key element in the family of three-dimensional topological insulators. At the same time, Bismuth itself also has very unusual behavior, existing from the thinnest unit to bulk crystals. Ultrathin Bi (111) bilayers have been theoretically proposed as a two-dimensional topological insulator. The related experimental realization achieved only recently, by growing Bi (111) ultrathin bilayers on topological insulator Bi2Te3 or Bi2Se3 substrates. In this review, we started from the growth mode of Bi (111) bilayers and reviewed our recent progress in the studies of the electronic structures and the one-dimensional topological edge states using scanning tunneling microscopy/spectroscopy (STM/STS), angle-resolved photoemission spectroscopy (ARPES), and first principles calculations.
基金Funded by the National Natural Science Foundation of China (No.50538070)
文摘Concrete has traditionally been regarded as a durable material requiring little or no maintenance. However, over the past several decades, a number of durability related problems have emerged and stimulated research into the factors relating to concrete durability globally. The challenge now facing practicing engineers is how to design and build structures that not only satisfy the specified structural requirements, but also achieve the performance levels required from a durability standpoint. Research works on concrete structural durability have been widely reported in the literature over the last several decades. In this paper, reviews of four stages of research work on durability, i e, environments, materials, components, and structures, were presented. Afterwards, the key scientific issues in this field were also pointed out.
文摘Single crystal of Ba2SbGaSs has been synthesized by the high temperature solidstate reaction method. The compound crystallizes in the orthorhombic space group Pnma with a = 12.177(4), b = 8.880(3), c = 8.982(3) A, V= 971.4(6) A3, Z = 4, De = 4.284 g/cm3,μ = 14.487 mm-1, F(000) - 1096, the final R = 0.0171 and wR = 0.0384 for all data. The structure comprises an infinite one-dimensional 1∞[SbGaS5]4- anionic chain constructed from the GaS4 tetrahedra and the SbS5 polyhedra via sharing edge alternately. The paralleled 1∞[SbGaS5]4anionic chains engage with each other and form the two-dimensional Sb-Ga-S layer perpendicular to a-axis with the isolated Ba2+ cations arranged between layers. The IR spectrum and the UV-Vis spectrum have been investigated. Also, the first-principles band structure and density of states calculations indicate that the compound belongs to indirect semiconductor with the band gap of 2.1 eV, which is supported by the UV-Vis diffuse reflectance results.
基金Supported by the Natural Science Foundation of Jiangxi Province under Grant No 20133ACB20005the Key Program of National Natural Science Foundation of China under Grant No 41330318+3 种基金the Key Program of Science and Technology Research of Ministry of Education under Grant No NRE1515the Foundation of Training Academic and Technical Leaders for Main Majors of Jiangxi Province under Grant No 20142BCB22006the Research Foundation of Education Bureau of Jiangxi Province under Grant No GJJ14501the Engineering Research Center of Nuclear Technology Application(East China Institute of Technology)Ministry of Education under Grant NoHJSJYB2016-1
文摘For the frequency range of I kHz-lOMHz, the interface state density of Ni contacts on p-GaN is studied using capacitance-voltage (C-V) and conductance-frequency-voltage (G-f-V) measurements at room temperature. To obtain the real capacitance and interface state density of the Ni/p-GaN structures, the effects of the series resistance (Rs) on high-frequency (SMHz) capacitance values measured at a reverse and a forward bias are investigated. The mean interface state densities obtained from the CHF-CLF capacitance and the conductance method are 2 ×1012 e V-1 cm-2 and 0.94 × 1012 eV-1 cm-2, respectively. Furthermore, the interface state density derived from the conductance method is higher than that reported from the Ni/n-GaN in the literature, which is ascribed to a poor crystal quality and to a large defect density of the Mg-doped p-GaN.
基金The Project was supported by the National Key Projects for Fundamental Research"Macromolecular Condensed State",The State Science and Technology Commission of China
文摘The structural parameters of the aggregated state of polyamide (PA)-1010 annealed at various temperatures were computed by means of the desmearing intensity from Smalt Angle X-ray Scattering (SAXS) measurements and by using the concept of the distance distribution function. The results indicated that the structural parameters of the aggregated state were strongly dependent upon heat treatment conditions and the maximum values of the structural parameters were obtained for the samples annealed at T = 175 degrees C. The particle size Z annealed at different temperature was ranged between 8.1-12.8nm, and the values of the distance distribution function P-max(Z) were obtained when Z = 4.0-6.8 nm. Using one dimension electron density correlation function (1D EDCF) method long period (L) and thickness of the lamellar (d(0)) were estimated and were found to increase with the increase of the degree of crystallinity.
基金Supported by National Key Technology R&D Program of Ministry of Science and Technology of China(Grant No.2013BAG14B01)
文摘Since the main power source of hybrid electric vehicle(HEV) is supplied by the power battery,the predicted performance of power battery,especially the state-of-charge(SOC) estimation has attracted great attention in the area of HEV.However,the value of SOC estimation could not be greatly precise so that the running performance of HEV is greatly affected.A variable structure extended kalman filter(VSEKF)-based estimation method,which could be used to analyze the SOC of lithium-ion battery in the fixed driving condition,is presented.First,the general lower-order battery equivalent circuit model(GLM),which includes column accumulation model,open circuit voltage model and the SOC output model,is established,and the off-line and online model parameters are calculated with hybrid pulse power characteristics(HPPC) test data.Next,a VSEKF estimation method of SOC,which integrates the ampere-hour(Ah) integration method and the extended Kalman filter(EKF) method,is executed with different adaptive weighting coefficients,which are determined according to the different values of open-circuit voltage obtained in the corresponding charging or discharging processes.According to the experimental analysis,the faster convergence speed and more accurate simulating results could be obtained using the VSEKF method in the running performance of HEV.The error rate of SOC estimation with the VSEKF method is focused in the range of 5% to 10% comparing with the range of 20% to 30% using the EKF method and the Ah integration method.In Summary,the accuracy of the SOC estimation in the lithium-ion battery cell and the pack of lithium-ion battery system,which is obtained utilizing the VSEKF method has been significantly improved comparing with the Ah integration method and the EKF method.The VSEKF method utilizing in the SOC estimation in the lithium-ion pack of HEV can be widely used in practical driving conditions.
基金supported by the Explore Research Project of the General Armament Department (No. NHA13002)the Fundamental Research Funds for the Central Universities (No.NP2016412)the National Natural Science Foundation of China(No.51505261)
文摘Mechanical elastic wheel(ME-wheel)is a new type of non-inflatable safety tyre,and the structure is significantly different from traditional pneumatic tyre.In order to investigate cornering properties of ME-wheel,experimental research on mechanics characteristics of ME-wheel under steady-state cornering conditions are carried out.The test of steady-state cornering properties of ME-wheel at different experimental parameter conditions is conducted by test bench for dynamic mechanical properties of tyre.Cornering property curves are used to analyze the steady-state cornering properties of ME-wheel,namely the variation tendency of lateral force or aligning torque with the increase of side-slip angle.Moreover,evaluation indexes for cornering properties of ME-wheel are extracted and the effect of different experimental parameters(including vertical load,friction coefficient,and speed)on cornering properties of ME-wheel is contrastively analyzed.The proposed research can provide certain reference to facilitate structure parameters and cornering properties optimizing process of ME-wheel.