Biomass conversion offers an efficient approach to alleviate the energy and environmental issues.Electrochemical oxidation of 5-hydroxymethylfurfural(HMF)has attracted tremendous attention in the latest few years for ...Biomass conversion offers an efficient approach to alleviate the energy and environmental issues.Electrochemical oxidation of 5-hydroxymethylfurfural(HMF)has attracted tremendous attention in the latest few years for the mild synthesis conditions and high conversion efficiency to obtain 2,5-furan dicarboxylic acid(FDCA),but there still remain problems such as limited yield,short cycle life,and ambiguous reaction mechanism.Despite many reviews highlighting a variety of electrocatalysts for electrochemical oxidation of HMF,a detailed discussion of the structural modulation of catalyst and the underlying catalytic mechanism is still lacking.We herein provide a comprehensive summary of the recent development of electrochemical oxidation of HMF to FDCA,particularly focusing on the mechanism studies as well as the advanced strategies developed to regulate the structure and optimize the performance of the electrocatalysts,including heterointerface construction,defect engineering,single-atom engineering,and in situ reconstruction.Experimental characterization techniques and theoretical calculation methods for mechanism and active site studies are elaborated,and challenges and future directions of electrochemical oxidation of HMF are also prospected.This review will provide guidance for designing advanced catalysts and deepening the understanding of the reaction mechanism beneath electrochemical oxidation of HMF to FDCA.展开更多
The purpose of this paper is to discuss the suitability of out-of-codes tall slab-column and shearwall structure and to popularize the structure in seismic region.In the research,flat-plate floor was used in slab-colu...The purpose of this paper is to discuss the suitability of out-of-codes tall slab-column and shearwall structure and to popularize the structure in seismic region.In the research,flat-plate floor was used in slab-column and shearwall structure in the practical engineering,the key parameters of slab-column and shearwall structure and frame-shearwall structure such as deflection,punching shear behavior,story drift and capability curve were worked out by static plastic analysis,elastic-plastic time history analysis and pushover analysis,then the suitability of out-of-codes tall slab-column and shearwall structure was evaluated.The results show that the out-of-codes tall slab-column and shearwall structure studies could satisfy the require of deflection and punching shear behavior,the story drift under 7 degree expected rare earthquake waves could satisfy the limit value in the codes and the seismic design spectrum was crossed by the capability curve of the structure and the structure could not collapse.The conclusion is that slab-column and shearwall structure with reasonable design built in Ⅱ soil site of intensity 7 seismic fortification zone can be designed higher than the limit height in the codes.展开更多
WnC0＇± （n= 1-6） clusters are investigated by using the density functional theory （DFT） at the B3LYP/LANL2DZ level. We find that the neutral, anionic and cationic ground state structures are similar within th...WnC0＇± （n= 1-6） clusters are investigated by using the density functional theory （DFT） at the B3LYP/LANL2DZ level. We find that the neutral, anionic and cationic ground state structures are similar within the same size, and constituted by substituting a C atom for one W atom in the structures of Wn＋1 clusters. The natural bond orbital （NBO） charge analyses indicate that the direction of electron transfer is from the W atom to the 2p orbital of the C atom. In addition, the calculated infrared spectra of the WnC0＇± （n= 2-6） clusters manifest that the vibrational frequencies of neutral, anionic and cationic clusters are similar in a range of 80 cm-1-864 cm-1. The high frequency, strong peak modes are found to be an almost stretched deformation of the carbide atom. Finally, the polarizabilities of WnC0＇± （n= 1-6） clusters are also discussed.展开更多
By simulating the electron paramagnetic resonance （EPR） and optical spectra on the basis of the 120 × 120 complete energy matrix, this paper determines the local lattice structure parameters R1 and R2 for MCl...By simulating the electron paramagnetic resonance （EPR） and optical spectra on the basis of the 120 × 120 complete energy matrix, this paper determines the local lattice structure parameters R1 and R2 for MCl：V2＋ （M=Na, K, Rb） systems at 77K, 195 K and RT （room temperature 295 K or 302 K）, respectively. The theoretical results indicate that there exists a compressed distortion in MCl：V2＋ systems. Meanwhile, it finds that the structure parameters R1, R2 and ｜△R｜（ = R1 - R2） increase with the rising temperature. Subsequently, from the analysis it concludes that the relation of EPR parameter D vs. △R is approximately linear. Finally, the effects of orbital reduction factor k on the g factors for the three systems have been discussed.展开更多
New oxometallides with the formula Ba5Y8-xMn4021-1.5x （x = 0, 1） are prepared through an atmosphere-controlled solid-state reaction. Two single-phase samples with Ba/Y/Mn atomic ratios 5/8/4 （Y8） and 5/7/4 （Y7）...New oxometallides with the formula Ba5Y8-xMn4021-1.5x （x = 0, 1） are prepared through an atmosphere-controlled solid-state reaction. Two single-phase samples with Ba/Y/Mn atomic ratios 5/8/4 （Y8） and 5/7/4 （Y7） are obtained. The crystal structures and the physical properties of the compounds are investigated by X-ray powder diffraction, magnetization, conductivity, and dielectricity measurements. The Ba5Y8-xMn4021-1.5x compound is demonstrated to be a Y-deficient solid solution. The solid solution compound Ba5Y8-xMn4021-1.5x crystallizes into tetragonal symmetry with the space group I4/m. Detailed structure analysis by Rietveld refinement of the X-ray powder diffraction data reveals that the Y vacancies occur preferentially at the Y（2） site. Thermal magnetization measurements indicate the presence of antiferromagnetic interaction between Mn ions in the compounds, and temperature-dependent resistivity measurements show that insulator-semiconductor transitions occur around 175 K and 170 K for the Y8 and Y7 samples, respectively. Strong frequency dependences of the dielectric constant are observed above -175 K for the two compounds.展开更多
Malus hupehensis （Pamp.） Rehd. is a widely cultivated rootstock in China. We studied the effect of three NO3-/NH4＋ ratios （100/0, 50/50, and 0/100, molar basis） at total nitrogen （N） concentration of 8 mmoL L-1...Malus hupehensis （Pamp.） Rehd. is a widely cultivated rootstock in China. We studied the effect of three NO3-/NH4＋ ratios （100/0, 50/50, and 0/100, molar basis） at total nitrogen （N） concentration of 8 mmoL L-1 in a nutrient solution on M. hupehensis seedlings. Plant biomass, NO3- and NH4＋concentrafion, chlorophyll con- tent, respiratory rate, and cellular structure were investi- gated. M. hupehensis seedlings at the NO3-/NH4＋ ratio of 50/50 had the highest level of fresh weight, dry weight, shoot length, and chlorophyll （a, b, and a ＋ b） content, but the lowest respiration rate in the leavesand roots. In addition, thickness and numbers of palisade and spongy tissue cells of the leaves were greater with this treatment than with other treatments. At the NO3-/NH4＋ ratio of 100/0, the leaves and roots had higher NO3- concentration and lower NH4＋ concentration. However, the opposite trend occurred at the NO3-/NH4＋ ratio of 0/100. Chloro- phyll （a, b, and a ＋ b） content was lowest at the NO3-/NH4＋ ratio of 100/0 than at the other ratios. At the NO3-/ NH4＋ ratio of 0/100, oxygen （02） consumption increased in the leaves and roots, and irregular epidermis and cortex cells were observed in the root apical meristematic and mature region. Our results indicated that the NO3-INH4＋ ratio at 50/50 was suitable for growth of M. hupehensis seedling to achieve the highest biomass production and efficiency.展开更多
The work addresses to the study of the molecular and crystal structure and properties of a new energyintensive compound 3,6-bis(2,2,2-trinitroethylnitramino)-1,2,4,5-tetrazine(NBTAT),first obtained by the authors in 2...The work addresses to the study of the molecular and crystal structure and properties of a new energyintensive compound 3,6-bis(2,2,2-trinitroethylnitramino)-1,2,4,5-tetrazine(NBTAT),first obtained by the authors in 2020.NBTAT compound crystallizes in the monoclinic system,space group P2(1)/n,density at room temperature 1.939 g/cm^(3).The energies of crystal packing and pairwise intermolecular interactions in NBTAT and its unnitrated analogue BTAT were calculated,and their comparative analysis was carried out.The enthalpy of formation of NBTAT molecules was calculated by quantum-chemical methods using Gaussian 09,and the enthalpy of formation of NBTAT in the solid phase(618 kJ/mol)was estimated.The energy capabilities of NBTAT as an oxidizer of solid composite propellants are estimated.It is shown that in metal-free compositions NBTAT is significantly superior to ammonium perchlorate(AP),dinitramide ammonium salt(ADN),HMX,BTAT at all stages of rocket systems,and is comparable to the superdense CL-20 yielding to the latter at the lower stages and slightly winning at the upper stages.展开更多
In order to analyze and compare the differences in pore structures between shale gas and shale oil formations, a few samples from the Longmaxi and Bakken Formations were collected and studied using X-ray diffraction, ...In order to analyze and compare the differences in pore structures between shale gas and shale oil formations, a few samples from the Longmaxi and Bakken Formations were collected and studied using X-ray diffraction, LECO TOC measurement, gas adsorption and field-emission scanning electron microscope. The results show that samples from the Bakken Formation have a higher TOC than those from the Longmaxi Formation. The Longmaxi Formation has higher micropore volume and larger micropore surface area and exhibited a smaller average distribution of microsize pores compared to the Bakken Formation. Both formations have similar meso-macropore volume. The Longmaxi Formation has a much larger meso-macropore surface area, which is corresponding to a smaller average meso-macropore size. CO_2 adsorption data processing shows that the pore size of the majority of the micropores in the samples from the Longmaxi Formation is less than 1 nm, while the pore size of the most of the micropores in the samples from the Bakken Formation is larger than 1 nm. Both formations have the same number of pore clusters in the 2–20 nm range, but the Bakken Formation has two additional pore size groups with mean pore size diameters larger than 20 nm. Multifractal analysis of pore size distribution curves that was derived from gas adsorption indicates that the samples from the Longmaxi Formation have more significant micropore heterogeneity and less meso-macropore heterogeneity. Abundant micropores as well as mesomacropores exist in the organic matter in the Longmaxi Formation, while the organic matter of the Bakken Formation hosts mainly micropores.展开更多
Using first-principle calculations, we investigate the mechanical, structural, and electronic properties and formation energy of 25 kinds of Ⅲ–V binary monolayers in detail. A relative radius of the binary compound ...Using first-principle calculations, we investigate the mechanical, structural, and electronic properties and formation energy of 25 kinds of Ⅲ–V binary monolayers in detail. A relative radius of the binary compound according to the atomic number in the periodic table is defined, and based on the definition, the 25 kinds of Ⅲ–V binary compounds are exactly located at a symmetric position in a symmetric matrix. The mechanical properties and band gaps are found to be very dependent on relative radius, while the effective mass of holes and electrons are found to be less dependent. A linear function between Young’s modulus and formation energy is fitted with a linear relation in this paper. The change regularity of physical properties of B–V(V = P, As, Sb, Bi) and Ⅲ–N(Ⅲ = Al, Ga, In, Tl) are found to be very different from those of other Ⅲ–V binary compounds.展开更多
Elemental analysis, Fourier transform infrared （FTIR）, 1H-NMR, fluorescence spectroscopy, and surface tension methods have been used to characterize the molecular structure and the aggregation behaviors of two aspha...Elemental analysis, Fourier transform infrared （FTIR）, 1H-NMR, fluorescence spectroscopy, and surface tension methods have been used to characterize the molecular structure and the aggregation behaviors of two asphaltenic fractions derived, respectively, from an Alge- rian petroleum well and a corresponding storage tank deposit. Elemental analysis, FTIR, ~H-NMR, and fluores- cence spectroscopy were used to investigate the chemical composition and structural parameters of asphaltenes, while the surface tension method was used to measure the critical micelle concentration （CMC） in organic solvents with different solubility parameters and polarities in order to characterize the asphaltenes＇ aggregation behaviors. Results show that the unstable asphaltenes fraction extracted from the storage tank deposit possesses a higher polarity （higher heteroatoms content） and a lower aro- maticity than stable asphaltenes from the petroleum well. The CMC results indicate that asphaltenes with high polarity and low aromaticity have a high solubility in polar solvents such as nitrobenzene, whereas asphaltenes with low polarity and high aromaticity are more soluble in solvents with weak polarity, like toluene. It is concludedthat the difference of structure of asphaltene samples and polarity of solvents can lead to difference of aggregation behaviors.展开更多
Bimetallic clusters have aroused tremendous interest because the property changes like structure,size,and composition have occurred.Herein,a structural search of the global minimum for anionic LiMg_(n)^(-)(n=2-11) clu...Bimetallic clusters have aroused tremendous interest because the property changes like structure,size,and composition have occurred.Herein,a structural search of the global minimum for anionic LiMg_(n)^(-)(n=2-11) clusters is performed using an efficient crystal structure analysis by particle swarm optimization(CALYPSO) structural searching program with subsequent density functional theory(DFT) calculations.A great variety of low energetic isomers are converged,and the most stable ones are confirmed by comparing their total energy of each size.It is found that the LiMg_(n)^(-)clusters are structurally consistent with corresponding Mg clusters anions except for LiMg_(5)^(-)and LiMg_(7)^(-).In all the doped clusters,the Li atom prefers to occupy the convex position.Simulated photoelectron spectra(PES),Infrared(IR),and Raman spectra of LiMg_(n)^(-)could be used as an essential evidence for identifying cluster structures experimentally in the future.Stability study reveals that a tower-like structure of LiMg_(9)^(-)has prominent stability and can be identified as a magic number cluster.The reason might be that there are both closed-shell 1S^(2)1P^(6)1D^(10)2S^(2) electronic configurations and stronger Li-Mg bonds caused by sp hybridization in the LiMg_(9)^(-)cluster.展开更多
The single crystal of bi（8-hydroxyquinoline） bihydrated cobalt （Ⅱ） complex, [ Co（Q）2 （H2O2 ] （Q = 8-hydroxyquinoline ion）, has been synthesized by general method and structurally characterized by single crys...The single crystal of bi（8-hydroxyquinoline） bihydrated cobalt （Ⅱ） complex, [ Co（Q）2 （H2O2 ] （Q = 8-hydroxyquinoline ion）, has been synthesized by general method and structurally characterized by single crystal X-ray diffraction. Crystal data： C18H16CoN2O4, monoclinic, C2/c, α = 1.336 2（4） nm, b = 0.941 2（3） nm, c = 1.354 3（4） nm, β= 109.672（4）°, Z = 4. In the complex, Co（ Ⅱ ） ion is six-coordinated, forming a distorted octahedron. H-bonding and π-π stacking interaction play a significant role to form and stabilize the three-dimensional structure.展开更多
In this work, we choose Nb3Al/Nb3Sn as a new test case for flat/steep band model of superconductivity. Based on the density functional theory in the generalized gradient approximation, the electronic structure of Nb3A...In this work, we choose Nb3Al/Nb3Sn as a new test case for flat/steep band model of superconductivity. Based on the density functional theory in the generalized gradient approximation, the electronic structure of Nb3Al/ Nb3Sn has been studied. The obtained results agree well with those of the earlier studies and show clearly fiat bands around the Fermi level. The steep bands as characterized in this work locate around the M point in the first Brillouin zone. The obtained results reveal that Nb3Al/Nb3Sn fits more to the ＂Flat/steep＂ band model than to the van-Hove singularity scenario. The fiat/steep band condition for superconductivity implies a different thermodynamic behavior of superconductors other than that predicted from the conventional BCS theory. This observation sets up an indicator for selecting a suitable superconductor when its large-scale industrial use is needed, for example, in superconducting maglev system or ITER project.展开更多
In slab column-shear wall structures,both the whole structure′s seismic behavior and failure mode are greatly influenced by the distribution of horizontal seismic forces between slab-column and shear wall.In this pap...In slab column-shear wall structures,both the whole structure′s seismic behavior and failure mode are greatly influenced by the distribution of horizontal seismic forces between slab-column and shear wall.In this paper,a pushover analysis of topical slab column-shear wall structure was carried out,the seismic shear force that the slab-column and shear wall should undertake was worked out,the influences of plastic internal force redistribution and structure stiffness characteristic value on horizontal seismic distribution were studied and the calculation formula was given.The analysis results showed that with the yield of the shear walls,the story shear force was undertaken by slab-columns correspondingly increased while with the decrease of characteristic value of stiffness of a structure,and the horizontal seismic force was undertaken by slab-columns correspondingly decreased.According to the code,the design of horizontal force distribution may be cause insecurity problems,so it is necessary to give the distribution law of horizontal seismic forces in slab-column shear wall structures as the supplement to the corresponding regulation of the Code.展开更多
TheⅣ-Ⅵsemiconducting chalcogenides are a large material family with distinct physical behavior.Here,we systematically investigate the effect of pressure on the electronic and crystal structures of PbSe and PbTe by c...TheⅣ-Ⅵsemiconducting chalcogenides are a large material family with distinct physical behavior.Here,we systematically investigate the effect of pressure on the electronic and crystal structures of PbSe and PbTe by combining high-pressure electrical transport and synchrotron x-ray diffraction(XRD)measurements.The resistivity of PbSe and PbTe changes dramatically under high pressure and a non-monotonic evolution of p(T)is observed.Both PbSe and PbTe are found to undergo semiconductor-metal transition upon compression and show superconductivity under higher pressure.The structural evolutions from the Fm3^(-)m to Pnma phase and then to the Pm3^(-)m phase in PbSe are verified by the x-ray diffraction.The present findings reveal the internal correlation between the structural evolution and the physical properties in lead chalcogenides.展开更多
基金National Natural Science Foundation of China(22272150,22302177)Major Program of Zhejiang Provincial Natural Science Foundation of China(LD22B030002)+2 种基金Zhejiang Provincial Ten Thousand Talent Program(2021R51009)Public Technology Application Project of Jinhua City(2022-4-067)Self Designed Scientific Research of Zhejiang Normal University(2021ZS0604)。
文摘Biomass conversion offers an efficient approach to alleviate the energy and environmental issues.Electrochemical oxidation of 5-hydroxymethylfurfural(HMF)has attracted tremendous attention in the latest few years for the mild synthesis conditions and high conversion efficiency to obtain 2,5-furan dicarboxylic acid(FDCA),but there still remain problems such as limited yield,short cycle life,and ambiguous reaction mechanism.Despite many reviews highlighting a variety of electrocatalysts for electrochemical oxidation of HMF,a detailed discussion of the structural modulation of catalyst and the underlying catalytic mechanism is still lacking.We herein provide a comprehensive summary of the recent development of electrochemical oxidation of HMF to FDCA,particularly focusing on the mechanism studies as well as the advanced strategies developed to regulate the structure and optimize the performance of the electrocatalysts,including heterointerface construction,defect engineering,single-atom engineering,and in situ reconstruction.Experimental characterization techniques and theoretical calculation methods for mechanism and active site studies are elaborated,and challenges and future directions of electrochemical oxidation of HMF are also prospected.This review will provide guidance for designing advanced catalysts and deepening the understanding of the reaction mechanism beneath electrochemical oxidation of HMF to FDCA.
文摘The purpose of this paper is to discuss the suitability of out-of-codes tall slab-column and shearwall structure and to popularize the structure in seismic region.In the research,flat-plate floor was used in slab-column and shearwall structure in the practical engineering,the key parameters of slab-column and shearwall structure and frame-shearwall structure such as deflection,punching shear behavior,story drift and capability curve were worked out by static plastic analysis,elastic-plastic time history analysis and pushover analysis,then the suitability of out-of-codes tall slab-column and shearwall structure was evaluated.The results show that the out-of-codes tall slab-column and shearwall structure studies could satisfy the require of deflection and punching shear behavior,the story drift under 7 degree expected rare earthquake waves could satisfy the limit value in the codes and the seismic design spectrum was crossed by the capability curve of the structure and the structure could not collapse.The conclusion is that slab-column and shearwall structure with reasonable design built in Ⅱ soil site of intensity 7 seismic fortification zone can be designed higher than the limit height in the codes.
基金supported by the National Natural Science Foundation of China (Grant No. 51072072)
文摘WnC0＇± （n= 1-6） clusters are investigated by using the density functional theory （DFT） at the B3LYP/LANL2DZ level. We find that the neutral, anionic and cationic ground state structures are similar within the same size, and constituted by substituting a C atom for one W atom in the structures of Wn＋1 clusters. The natural bond orbital （NBO） charge analyses indicate that the direction of electron transfer is from the W atom to the 2p orbital of the C atom. In addition, the calculated infrared spectra of the WnC0＇± （n= 2-6） clusters manifest that the vibrational frequencies of neutral, anionic and cationic clusters are similar in a range of 80 cm-1-864 cm-1. The high frequency, strong peak modes are found to be an almost stretched deformation of the carbide atom. Finally, the polarizabilities of WnC0＇± （n= 1-6） clusters are also discussed.
基金Project supported by the National Natural Science Foundation of China (Grant No 10774103)the Doctoral Education Fund of the Education Ministry of China (Grant No 20050610011)
文摘By simulating the electron paramagnetic resonance （EPR） and optical spectra on the basis of the 120 × 120 complete energy matrix, this paper determines the local lattice structure parameters R1 and R2 for MCl：V2＋ （M=Na, K, Rb） systems at 77K, 195 K and RT （room temperature 295 K or 302 K）, respectively. The theoretical results indicate that there exists a compressed distortion in MCl：V2＋ systems. Meanwhile, it finds that the structure parameters R1, R2 and ｜△R｜（ = R1 - R2） increase with the rising temperature. Subsequently, from the analysis it concludes that the relation of EPR parameter D vs. △R is approximately linear. Finally, the effects of orbital reduction factor k on the g factors for the three systems have been discussed.
基金Project supported by the National Natural Science Foundation of China (Grant Nos. 50872148 and 51072225)the National Basic Research Program of China (Grant No. 2007CB925003)
文摘New oxometallides with the formula Ba5Y8-xMn4021-1.5x （x = 0, 1） are prepared through an atmosphere-controlled solid-state reaction. Two single-phase samples with Ba/Y/Mn atomic ratios 5/8/4 （Y8） and 5/7/4 （Y7） are obtained. The crystal structures and the physical properties of the compounds are investigated by X-ray powder diffraction, magnetization, conductivity, and dielectricity measurements. The Ba5Y8-xMn4021-1.5x compound is demonstrated to be a Y-deficient solid solution. The solid solution compound Ba5Y8-xMn4021-1.5x crystallizes into tetragonal symmetry with the space group I4/m. Detailed structure analysis by Rietveld refinement of the X-ray powder diffraction data reveals that the Y vacancies occur preferentially at the Y（2） site. Thermal magnetization measurements indicate the presence of antiferromagnetic interaction between Mn ions in the compounds, and temperature-dependent resistivity measurements show that insulator-semiconductor transitions occur around 175 K and 170 K for the Y8 and Y7 samples, respectively. Strong frequency dependences of the dielectric constant are observed above -175 K for the two compounds.
基金supported by the Agricultural Comprehensive Development Project of Hebei Province(No.2012ACDPHP01)
文摘Malus hupehensis （Pamp.） Rehd. is a widely cultivated rootstock in China. We studied the effect of three NO3-/NH4＋ ratios （100/0, 50/50, and 0/100, molar basis） at total nitrogen （N） concentration of 8 mmoL L-1 in a nutrient solution on M. hupehensis seedlings. Plant biomass, NO3- and NH4＋concentrafion, chlorophyll con- tent, respiratory rate, and cellular structure were investi- gated. M. hupehensis seedlings at the NO3-/NH4＋ ratio of 50/50 had the highest level of fresh weight, dry weight, shoot length, and chlorophyll （a, b, and a ＋ b） content, but the lowest respiration rate in the leavesand roots. In addition, thickness and numbers of palisade and spongy tissue cells of the leaves were greater with this treatment than with other treatments. At the NO3-/NH4＋ ratio of 100/0, the leaves and roots had higher NO3- concentration and lower NH4＋ concentration. However, the opposite trend occurred at the NO3-/NH4＋ ratio of 0/100. Chloro- phyll （a, b, and a ＋ b） content was lowest at the NO3-/NH4＋ ratio of 100/0 than at the other ratios. At the NO3-/ NH4＋ ratio of 0/100, oxygen （02） consumption increased in the leaves and roots, and irregular epidermis and cortex cells were observed in the root apical meristematic and mature region. Our results indicated that the NO3-INH4＋ ratio at 50/50 was suitable for growth of M. hupehensis seedling to achieve the highest biomass production and efficiency.
基金The Ministry of Science and Higher Education of the Russian Federation(Agreement with Zelinsky Institute of Organic Chemistry RAS No 075-15-2020-803).
文摘The work addresses to the study of the molecular and crystal structure and properties of a new energyintensive compound 3,6-bis(2,2,2-trinitroethylnitramino)-1,2,4,5-tetrazine(NBTAT),first obtained by the authors in 2020.NBTAT compound crystallizes in the monoclinic system,space group P2(1)/n,density at room temperature 1.939 g/cm^(3).The energies of crystal packing and pairwise intermolecular interactions in NBTAT and its unnitrated analogue BTAT were calculated,and their comparative analysis was carried out.The enthalpy of formation of NBTAT molecules was calculated by quantum-chemical methods using Gaussian 09,and the enthalpy of formation of NBTAT in the solid phase(618 kJ/mol)was estimated.The energy capabilities of NBTAT as an oxidizer of solid composite propellants are estimated.It is shown that in metal-free compositions NBTAT is significantly superior to ammonium perchlorate(AP),dinitramide ammonium salt(ADN),HMX,BTAT at all stages of rocket systems,and is comparable to the superdense CL-20 yielding to the latter at the lower stages and slightly winning at the upper stages.
基金the joint support from China Scholarship Council(201406450029)National Natural Science Foundation of China(Grant No.41504108)China Postdoctoral Science Foundation(Grant No.2015M582568)
文摘In order to analyze and compare the differences in pore structures between shale gas and shale oil formations, a few samples from the Longmaxi and Bakken Formations were collected and studied using X-ray diffraction, LECO TOC measurement, gas adsorption and field-emission scanning electron microscope. The results show that samples from the Bakken Formation have a higher TOC than those from the Longmaxi Formation. The Longmaxi Formation has higher micropore volume and larger micropore surface area and exhibited a smaller average distribution of microsize pores compared to the Bakken Formation. Both formations have similar meso-macropore volume. The Longmaxi Formation has a much larger meso-macropore surface area, which is corresponding to a smaller average meso-macropore size. CO_2 adsorption data processing shows that the pore size of the majority of the micropores in the samples from the Longmaxi Formation is less than 1 nm, while the pore size of the most of the micropores in the samples from the Bakken Formation is larger than 1 nm. Both formations have the same number of pore clusters in the 2–20 nm range, but the Bakken Formation has two additional pore size groups with mean pore size diameters larger than 20 nm. Multifractal analysis of pore size distribution curves that was derived from gas adsorption indicates that the samples from the Longmaxi Formation have more significant micropore heterogeneity and less meso-macropore heterogeneity. Abundant micropores as well as mesomacropores exist in the organic matter in the Longmaxi Formation, while the organic matter of the Bakken Formation hosts mainly micropores.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.61564002 and 11664005)the Guizhou Normal University Innovation and Entrepreneurship Education Research Center Foundation(Grant No.0418010)the Joint Foundation of Guizhou Normal University(Grant No.7341)
文摘Using first-principle calculations, we investigate the mechanical, structural, and electronic properties and formation energy of 25 kinds of Ⅲ–V binary monolayers in detail. A relative radius of the binary compound according to the atomic number in the periodic table is defined, and based on the definition, the 25 kinds of Ⅲ–V binary compounds are exactly located at a symmetric position in a symmetric matrix. The mechanical properties and band gaps are found to be very dependent on relative radius, while the effective mass of holes and electrons are found to be less dependent. A linear function between Young’s modulus and formation energy is fitted with a linear relation in this paper. The change regularity of physical properties of B–V(V = P, As, Sb, Bi) and Ⅲ–N(Ⅲ = Al, Ga, In, Tl) are found to be very different from those of other Ⅲ–V binary compounds.
文摘Elemental analysis, Fourier transform infrared （FTIR）, 1H-NMR, fluorescence spectroscopy, and surface tension methods have been used to characterize the molecular structure and the aggregation behaviors of two asphaltenic fractions derived, respectively, from an Alge- rian petroleum well and a corresponding storage tank deposit. Elemental analysis, FTIR, ~H-NMR, and fluores- cence spectroscopy were used to investigate the chemical composition and structural parameters of asphaltenes, while the surface tension method was used to measure the critical micelle concentration （CMC） in organic solvents with different solubility parameters and polarities in order to characterize the asphaltenes＇ aggregation behaviors. Results show that the unstable asphaltenes fraction extracted from the storage tank deposit possesses a higher polarity （higher heteroatoms content） and a lower aro- maticity than stable asphaltenes from the petroleum well. The CMC results indicate that asphaltenes with high polarity and low aromaticity have a high solubility in polar solvents such as nitrobenzene, whereas asphaltenes with low polarity and high aromaticity are more soluble in solvents with weak polarity, like toluene. It is concludedthat the difference of structure of asphaltene samples and polarity of solvents can lead to difference of aggregation behaviors.
基金Project supported by the National Natural Science Foundation of China(Grant No.11404008)the Innovation Training Program for College Students of Shanxi Province of China(Grant No.S201910721061)the Innovation Training Program for College Students of Baoji University of Arts and Sciences(Grant No.20191XJ087)。
文摘Bimetallic clusters have aroused tremendous interest because the property changes like structure,size,and composition have occurred.Herein,a structural search of the global minimum for anionic LiMg_(n)^(-)(n=2-11) clusters is performed using an efficient crystal structure analysis by particle swarm optimization(CALYPSO) structural searching program with subsequent density functional theory(DFT) calculations.A great variety of low energetic isomers are converged,and the most stable ones are confirmed by comparing their total energy of each size.It is found that the LiMg_(n)^(-)clusters are structurally consistent with corresponding Mg clusters anions except for LiMg_(5)^(-)and LiMg_(7)^(-).In all the doped clusters,the Li atom prefers to occupy the convex position.Simulated photoelectron spectra(PES),Infrared(IR),and Raman spectra of LiMg_(n)^(-)could be used as an essential evidence for identifying cluster structures experimentally in the future.Stability study reveals that a tower-like structure of LiMg_(9)^(-)has prominent stability and can be identified as a magic number cluster.The reason might be that there are both closed-shell 1S^(2)1P^(6)1D^(10)2S^(2) electronic configurations and stronger Li-Mg bonds caused by sp hybridization in the LiMg_(9)^(-)cluster.
基金Sponsored bythe National Natural Science Foundation of China (20331010 , 20201007 and 90406002) Specialized Research Fund for theDoctoral Programof Higher Education (20030007014)
文摘The single crystal of bi（8-hydroxyquinoline） bihydrated cobalt （Ⅱ） complex, [ Co（Q）2 （H2O2 ] （Q = 8-hydroxyquinoline ion）, has been synthesized by general method and structurally characterized by single crystal X-ray diffraction. Crystal data： C18H16CoN2O4, monoclinic, C2/c, α = 1.336 2（4） nm, b = 0.941 2（3） nm, c = 1.354 3（4） nm, β= 109.672（4）°, Z = 4. In the complex, Co（ Ⅱ ） ion is six-coordinated, forming a distorted octahedron. H-bonding and π-π stacking interaction play a significant role to form and stabilize the three-dimensional structure.
基金financially supported by the Science Foundation for International Cooperation of Sichuan Province (2014HH0016)the Fundamental Research Funds for the Central Universities (SWJTU2014: A0920502051113-10000)National Magnetic Confinement Fusion Science Program (2011GB112001)
文摘In this work, we choose Nb3Al/Nb3Sn as a new test case for flat/steep band model of superconductivity. Based on the density functional theory in the generalized gradient approximation, the electronic structure of Nb3Al/ Nb3Sn has been studied. The obtained results agree well with those of the earlier studies and show clearly fiat bands around the Fermi level. The steep bands as characterized in this work locate around the M point in the first Brillouin zone. The obtained results reveal that Nb3Al/Nb3Sn fits more to the ＂Flat/steep＂ band model than to the van-Hove singularity scenario. The fiat/steep band condition for superconductivity implies a different thermodynamic behavior of superconductors other than that predicted from the conventional BCS theory. This observation sets up an indicator for selecting a suitable superconductor when its large-scale industrial use is needed, for example, in superconducting maglev system or ITER project.
文摘In slab column-shear wall structures,both the whole structure′s seismic behavior and failure mode are greatly influenced by the distribution of horizontal seismic forces between slab-column and shear wall.In this paper,a pushover analysis of topical slab column-shear wall structure was carried out,the seismic shear force that the slab-column and shear wall should undertake was worked out,the influences of plastic internal force redistribution and structure stiffness characteristic value on horizontal seismic distribution were studied and the calculation formula was given.The analysis results showed that with the yield of the shear walls,the story shear force was undertaken by slab-columns correspondingly increased while with the decrease of characteristic value of stiffness of a structure,and the horizontal seismic force was undertaken by slab-columns correspondingly decreased.According to the code,the design of horizontal force distribution may be cause insecurity problems,so it is necessary to give the distribution law of horizontal seismic forces in slab-column shear wall structures as the supplement to the corresponding regulation of the Code.
基金Project supported by the National Natural Science Foundation of China(Grant No.52272265)the National Key R&D Program of China(Grant No.2023YFA1607400)the support from Analytical Instrumentation Center(#SPSTAIC10112914),SPST,Shanghai Tech University。
文摘TheⅣ-Ⅵsemiconducting chalcogenides are a large material family with distinct physical behavior.Here,we systematically investigate the effect of pressure on the electronic and crystal structures of PbSe and PbTe by combining high-pressure electrical transport and synchrotron x-ray diffraction(XRD)measurements.The resistivity of PbSe and PbTe changes dramatically under high pressure and a non-monotonic evolution of p(T)is observed.Both PbSe and PbTe are found to undergo semiconductor-metal transition upon compression and show superconductivity under higher pressure.The structural evolutions from the Fm3^(-)m to Pnma phase and then to the Pm3^(-)m phase in PbSe are verified by the x-ray diffraction.The present findings reveal the internal correlation between the structural evolution and the physical properties in lead chalcogenides.
