Aim To investigate novel bioactive and structural metabolites from marineorganisms. Methods Column chromatography in association with semi-preparative HPLC were used for theisolation of compounds. 1D and 2D NMR, IR, U...Aim To investigate novel bioactive and structural metabolites from marineorganisms. Methods Column chromatography in association with semi-preparative HPLC were used for theisolation of compounds. 1D and 2D NMR, IR, UV, and MS were employed for structure elucidation.Results From the butanol fraction of the 95% EtOH extract of the starfish Asterias rollestoni, a newcompound N^7 -2'-deoxypseudoxanthosine (1), along with sixteen known compounds, 2'-0-methyl-inosine(2), 2'-deoxyinosine (3), 2'-0-methylguanosine (4), inosine (5); thymine (6), uracil (7), thymidine(8), deoxyuridine (9), 2'-0-methyluridine (10), ( ― )-(1S, 3S)-1-methyl-1, 2, 3,4-terrahydro-β-carboline-3-carboxyl-ic acid (11), ( ― )-(1R, 3S)-1-methyl-1, 2, 3,4-tetrahydro-β-carboline-3-carboxylic acid (12) , ( ― )-(3S)- 1, 2, 3,4-tetrahydro-β-carboline-3-carboxylic acid (13), L-tryptophan (14), L-phenylalanine (15), 3-carboxyindole (16), and p-hydroxybenzoic acid (17) , have been isolated. Conclusion Compound 1 is a newnatural product, and compounds 8, 9 and 10 are isolated from natural sources for the first time, andthe known compounds except 14 and 15 are first reported from starfish Asterias rollestoni.展开更多
Al-7.5Si-4Cu cast alloy melt modified by Al-5Ti-B, RE and Al-10Sr master alloys were poured in the chromite sand moulds, to investigate comparatively the effects of individual or combined additions of grain refiners a...Al-7.5Si-4Cu cast alloy melt modified by Al-5Ti-B, RE and Al-10Sr master alloys were poured in the chromite sand moulds, to investigate comparatively the effects of individual or combined additions of grain refiners and modifiers on the mechanical properties, microstructures, grain refining and modification, and intermetallic compounds of the alloy. The results show that the mechanical properties and the microstructures of Al-7.5Si-4Cu cast alloys are improved immensely by combining addition of 0.8%Al-5Ti-B, 0.1%RE and 0.1%Al-10Sr grain refiners and modifiers compared with the individual addition and cast conditions. For individual addition condition, addition of 0.8%Al-5Ti-B master alloy can obtain superior tensile strength, Brinell hardness and finer equiaxedα(Al) dendrites. The alloy with 0.1%RE master alloy shows the highest improvement in ductility because the rare earth can purify the molten metal and change the shape of intermetallic compounds. While the alloy with 0.1%Al-10Sr modifier shows only good improvement in yield strength, and the improvement of other performance is unsatisfactory. The Al-10Sr modifier has a significant metamorphism for the eutectic silicon, but will make the gas content in the aluminum alloy melt increase to form serious columnar grain structures. The effects of grain refining and modification on mean area and aspect ratio have the same conclusions obtained in the mechanical properties and the microstructures analyses.展开更多
The electronic structures,chemical bonding,elastic and optical properties of the ternary stannide phase Na2MgSn were investigated by using density-fimctional theory(DFT) within generalized gradient approximation(GG...The electronic structures,chemical bonding,elastic and optical properties of the ternary stannide phase Na2MgSn were investigated by using density-fimctional theory(DFT) within generalized gradient approximation(GGA).The calculated energy band structures show that Na2MgSn is an indirect semiconductor material with a narrow band gap 0.126 eV.The density of state(DOS)and the partial density of state(PDOS) calculations show that the DOS near the Fermi level is mainly from the Na 2p,Mg 3p and Sn5 p states.Population analysis suggests that there are strongly bonded Mg-Sn honeycomb layers in Na2MgSn.Basic physical properties,such as lattice constant,bulk modulus,shear modulus,elastic constants c(ij) were calculated.The elastic modulus E and Poisson ratio v were also predicted.The results show that Na2MgSn is mechanically stable soft material and behaves in a brittle manner.Detailed analysis of all optical functions reveals that Na2MgSn is a better dielectric material,and reflectivity spectra show that Na2MgSn promise as good coating materials in the energy regions 6.24-10.49 eV.展开更多
The first-principle calculations are performed to investigate the structural,mechanical and electronic properties of titanium borides (Ti2B,TiB and TiB2).Those calculated lattice parameters are in good agreement wit...The first-principle calculations are performed to investigate the structural,mechanical and electronic properties of titanium borides (Ti2B,TiB and TiB2).Those calculated lattice parameters are in good agreement with the experimental data and previous theoretical values.All these borides are found to be mechanically stable at ambient pressure.Compared with parent metal Ti (120 GPa),the larger bulk modulus of these borides increase successively with the increase of the boron content in three borides,which may be due to direction bonding introduced by the boron atoms in the lattice and the strong covalent Ti-B bonds.Additionally,TiB can be regarded as a candidate of incompressible and hard material besides TiB2.Furthermore,the elastic anisotropy and Debye temperatures are also discussed by investigating the elastic constants and moduli.Electronic density of states and atomic Mulliken charges analysis show that chemical bonding in these titanium borides is a complex mixture of covalent,ionic,and metallic characters.展开更多
The structure, electromagnetic and optical properties of the O-terminated graphene nanorib- bons with armchair edge are studied using first-principles theory. The results show that the O-terminated armchair edge are m...The structure, electromagnetic and optical properties of the O-terminated graphene nanorib- bons with armchair edge are studied using first-principles theory. The results show that the O-terminated armchair edge are more stable than the H-terminated ribbons and show metal- lic character. Spin-polarized calculations reveal that the antiferromagnetic state are more stable than the ferromagnetic state. The energy band and density of states analyses show that the O-terminated armchair edge are antiferromagnetic semiconductors. Because of the terminated 0 atoms, the dielectric function has an evident red shift and the first peak is the strongest with its main contribution derived from the highest valence band. The peaks of the dielectric function, reflection, absorption, energy loss are related to the transition of electrons. Our results suggest that the O-terminated graphene nanoribbons have potential applications in nanoelectronics, opto-electric devices.展开更多
The electronic structures, chemical bonding and elastic properties of the tetragonal phase BiOCuS were investigated by using density-functional theory (DFT) within generalized gradient approximation (GGA). The cal...The electronic structures, chemical bonding and elastic properties of the tetragonal phase BiOCuS were investigated by using density-functional theory (DFT) within generalized gradient approximation (GGA). The calculated energy band structures show that the tetragonal phase BiOCuS is an indirect semiconductor with the calculated band gap of about 0.503 eV. The density of states (DOS) and the partial density of states (PDOS) calculations show that the DOS near the Fermi level is mainly from the Cu-3d state. Population analysis suggests that the chemical bonding in BiOCuS has predominantly ionic character with mixed covalent-ionic character. Basic physical properties, such as lattice constant, bulk modulus, shear modulus, elastic constants, were calculated. The elastic modulus and Poisson ratio were also predicted. The results show that tetragonal phase BiOCuS is mechanically stable and behaves in a ductile manner.展开更多
The electronic structures, chemical bonding and elastic properties of the Co2P-type structure phase ultra-incompressible Re2P (orthorhombic phase) were investigated by density-functional theory (DFT) within genera...The electronic structures, chemical bonding and elastic properties of the Co2P-type structure phase ultra-incompressible Re2P (orthorhombic phase) were investigated by density-functional theory (DFT) within generalized gradient approximation (GGA). The calculated energy band structures show that the orthorhombic structure phase Re2P is metallic material. The density of state (DOS) and the partial density of state (PDOS) calculations show that the DOS near the Fermi level is mainly from the Re-5d state. Population analysis suggests that the chemical bonding in Re2P has predominantly covalent character with mixed covalent-ionic character. Basic physical properties, such as lattice constant, bulk modulus, shear modulus, and elastic constants Cij, were calculated. The elastic modulus and Poisson ratio were also predicted. The results show that the Co2P-type structure phase Re2P is mechanically stable and behaves in a brittle manner.展开更多
The distribution and growing conditions of Cupressus chengiana forests along with the physical and chemical properties of soils in Northwest Sichuan were studied in 2002 to investigate the conditions and characteristi...The distribution and growing conditions of Cupressus chengiana forests along with the physical and chemical properties of soils in Northwest Sichuan were studied in 2002 to investigate the conditions and characteristics of soil fertility of C. chengiana and to compare and investigate differences of soil fertility for six C. chengiana populations and their relationships with vegetation, climate and disturbance. The results of the study at 0-20 cm soil depth showed that 1) significant differences (P < 0.05) existed among populations for soil bulk density, soil total porosity, capillary porosity, maximum water-holding capacity, capillary water-holding capacity and topsoil natural water content; 2) chemical characteristics of soil organic matter, total N, total P, alkali-hydrolyzable N, available P, available K and cation exchange capacity were significantly different among the populations; and 3) based on the significant effect of soil fertility factors on forest growth, soil physical and chemical characteristics could be selected as an integrated fertility index (IFI) for evaluation of different C. chengiana populations. Principal component and cluster analyses showed significant differences probably due to the difference of vegetation conditions, management measurements, human-induced disturbances and environmental factors. In order to protect the soil ecological functions in fragile ecological regions, C. chengiana could be used in programs enclosing the hill for natural afforestation, natural forest protection programs, and programs replacing agriculture with afforestation measures.展开更多
α‐,β‐,δ‐,andγ‐MnO2nanocrystals are successfully prepared.We then evaluated the NH3selective catalytic reduction(SCR)performance of the MnO2catalysts with different phases.The NOx conversion efficiency decrease...α‐,β‐,δ‐,andγ‐MnO2nanocrystals are successfully prepared.We then evaluated the NH3selective catalytic reduction(SCR)performance of the MnO2catalysts with different phases.The NOx conversion efficiency decreased in the order:γ‐MnO2>α‐MnO2>δ‐MnO2>β‐MnO2.The NOx conversion with the use ofγ‐MnO2andα‐MnO2catalysts reached90%in the temperature range of140–200°C,while that based onβ‐MnO2reached only40%at200°C.Theγ‐MnO2andα‐MnO2nanowire crystal morphologies enabled good dispersion of the catalysts and resulted in a relatively high specific surface area.We found thatγ‐MnO2andα‐MnO2possessed stronger reducing abilities and more and stronger acidic sites than the other catalysts.In addition,more chemisorbed oxygen existed on the surface of theγ‐MnO2andα‐MnO2catalysts.Theγ‐MnO2andα‐MnO2catalysts showed excellent performance in the low‐temperature SCR of NO to N2with NH3.展开更多
Physical-chemical properties of phosphorous gypsum, proportion and cemented mechanism of slurry with gypsum as aggregate were studied to remove the harms of gypsum pile, combining with difficult problems of excessive ...Physical-chemical properties of phosphorous gypsum, proportion and cemented mechanism of slurry with gypsum as aggregate were studied to remove the harms of gypsum pile, combining with difficult problems of excessive mined-out gobs, enormous ore body under roadway and low recovery ratio of Yongshaba Mine, Kaiyang Phosphor Mine Group, Guizhou Province, China. An appropriate backfill system and craflwork were designed, using shattering milling method to crush gypsum, double-axles mixing and strong activation mixing way to mix slurry, cemented slurry and mullock backfill alternately process. The results show that gypsum is fit for backfilling afterwards by adding fly ash, though it is not an ideal aggregate for fine granule and coagulate retardation. The suggested dosage (the mass ratio of cement to fly ash to gypsum) is 1:1:6-1:1:8 with mass fraction of solid materials 60%-63%. Slurry is transported in suspend state with non-plastic strength, and then in concretion state after backfilling. The application to mine shows the technology is feasible, and gypsum utilization ratio is up to 100%. Transportation and backfill effect is very good for paste-like slurry and drenching cemented slurry into mullock, and the compressive strength and recovery ratio are 2.0 MPa and 82.6%, respectively, with the maximum subsidence of surface only 1.307 mm. Furthermore, the investment of system is about 7 × 10^6 yuan (RMB), only 1/10 of that of traditional paste backfill system.展开更多
A study on the effect of applied magnetic field was performed with six types of soils collected fromnortheastern China. Magnetic field was found to cause changes of soil physicc-chemical properties and soilenzyme acti...A study on the effect of applied magnetic field was performed with six types of soils collected fromnortheastern China. Magnetic field was found to cause changes of soil physicc-chemical properties and soilenzyme activities. An appropriate applied magnetic field could cut down soil zeta-potential, soil specificsurface, soil water potential and soil swelling capacity; raise the charge density on soil colloids and theactivities of invertase, hydrogen peroxidase and amylase in the soils; enhance soil aggregation and improvesoil structural status and soil water-releasing capability.展开更多
Zinc chloride(ZnCl_(2))was dissolved in the 1,3-dimethyl-2-imidazolinone(DMI)solvent,and the metallic zinc coatings were obtained by electrodeposition in room-temperature ambient air.The conductivity(σ),viscosity(η)...Zinc chloride(ZnCl_(2))was dissolved in the 1,3-dimethyl-2-imidazolinone(DMI)solvent,and the metallic zinc coatings were obtained by electrodeposition in room-temperature ambient air.The conductivity(σ),viscosity(η),and density(ρ)of the DMI−ZnCl_(2)solvated ionic liquid at various temperatures(T)were measured and fitted.Furthermore,cyclic voltammetry was used to study the electrochemical behavior of Zn(II)in the DMI−ZnCl_(2)solvated ionic liquid,indicating that the reduction of Zn(II)on the tungsten electrode was a one-step two-electron transfer irreversible process.XRD and SEM−EDS analysis of the cathode product confirmed that the deposited coating was metallic zinc.Finally,the effects of deposition potential,temperature and duration on the morphology of zinc coatings were investigated.The results showed that a dense and uniform zinc coating was obtained by potentiostatic electrodeposition at−2 V(vs Pt)and 353 K for 1 h.展开更多
The density,conductivity,and viscosity of the 1,3-dimethyl-2-imidazolinone and lithium nitrate(DMILiNO_(3))solvated ionic liquid were measured as a function of temperature.Additionally,the electrochemical mechanism an...The density,conductivity,and viscosity of the 1,3-dimethyl-2-imidazolinone and lithium nitrate(DMILiNO_(3))solvated ionic liquid were measured as a function of temperature.Additionally,the electrochemical mechanism and electrodeposition of neodymium from the DMI-LiNO_(3) solvated ionic liquid were investigated.Cyclic voltammetry results indicate that the electrochemical reduction of Nd(Ⅲ)is irreversible and proceeds via one-step with three-electron transfer,which is controlled by diffusion with a diffusion coefficient of 5.08×10^(-8) cm^(2)/s.Energydispersive X-ray spectrometry and X-ray photoelectron spectroscopy data confirm that the electrodeposit obtained after electrodeposition at-4 V(vs Ag)using the DMI-LiNO_(3)-Nd(CF_(3)SO_(3))_(3) solvated ionic liquid contains metallic neodymium.展开更多
An understanding of the physical,chemical,and biological properties of a soil provides a basis for soil use and management.This paper reports the major physico-chemical properties and enzyme activities of the soils of...An understanding of the physical,chemical,and biological properties of a soil provides a basis for soil use and management.This paper reports the major physico-chemical properties and enzyme activities of the soils of Lhasa's main arable lands and the factors that influence these soil properties.Composite and core samples were taken from the three main arable soil types(alluvial soil,subalpine arable steppe soil,and subalpine arable meadow soil) and were analysed using standard methods.The bulk density and the ventilation porosity ratio of the soils were close to the recommended values for arable lands,and the dominant soil texture was sandy.The soil moisture release rates were arable steppe soil > alluvial soil > arable meadow soil.Soil organic matter content,Cation-Exchange Capacity(CEC),total and available nitrogen content,and catalase activity of the arable meadow soil were higher than those of the alluvial and the arable steppe soils,while soil pH in the arable meadow was lower.Most of the measured properties did not show a significant variance among these three soils.However,the measured indices(apart from the total potassium) indicate that there are notable differences among the three types of soil.The results implied that the utilisation patterns of the arable soil or human activities,such as tillage practices and fertiliser applications,have a substantialeffect on the soil properties in this region.Our results suggest that the cultivation practices in the region have apparently positive impact on the soil organic matter,nutrient contents and bulk density probably due to the sound fertiliser management such as the applications of farmyard manure and chemical fertilisers.However,intense cultivation practices lowered the activity of most soil enzymes.The results demonstrate that the choice of soil management strategy had a significant impact on the soil physicochemical and biological properties in the region studied.展开更多
1-butyl-3-methylimidazolium perchlorate([BMIM]ClO4) was synthesized by two steps with N-methylimidazolium.Some physico-chemical properties,such as density,surface tension,viscosity,electrical conductivity as well as e...1-butyl-3-methylimidazolium perchlorate([BMIM]ClO4) was synthesized by two steps with N-methylimidazolium.Some physico-chemical properties,such as density,surface tension,viscosity,electrical conductivity as well as electrochemical window,were investigated and solvent performance was also studied.The results show that this kind of ionic liquid is an excellent electrolyte with low viscosity,high electrical conductivity and wide electrochemical window.In addition,[BMIM]ClO4 is soluble in most conventional solvents and some metal oxides have high solubility in it,which lays the foundation of direct electrolysis of metal oxides in this ionic liquid.展开更多
A ZSM-5/MOR co-crystalline zeolite was synthesized without using the template. The physico-chemical properties of the zeolite were characterized by XRD, FT-IR, SEM and TPD and then compared with the co-crystalline zeo...A ZSM-5/MOR co-crystalline zeolite was synthesized without using the template. The physico-chemical properties of the zeolite were characterized by XRD, FT-IR, SEM and TPD and then compared with the co-crystalline zeolite synthesized with a template. Analytical results indicated that they were similar in structure and composition. The influences ofpH value and Si/Al ratio on synthesis were studied. It was found that a high pH value or a low Si/AI ratio could provide better environment for mordenite (MOR) crystallization. The zeolites applied as catalysts in naphtha catalytic cracking for producing ethylene and propylene showed outstanding catalytic performance with the total yield of ethylene and propylene reaching 55 m%. The process could achieve most favorable efficiency when the catalyst contained 5 m% of MOR.展开更多
Calcined ginger nuts admixed by fly ash and quartz sand (CGN-(F+S)) has been validated to be basically compatible to earthen sites as an anchor grout. Accelerated ageing tests including water stability test, temperatu...Calcined ginger nuts admixed by fly ash and quartz sand (CGN-(F+S)) has been validated to be basically compatible to earthen sites as an anchor grout. Accelerated ageing tests including water stability test, temperature and humidity cycling test, soundness test and alkali resistance test are conducted with the objective to further research the property changes of CGN-(F+S) grout. Density, surface hardness, water penetration capacity, water permeability capacity, soluble salt, scanning electron microscopy (SEM) images and energy dispersive spectrometry (EDS) spectrum of these samples have been tested after accelerated ageing tests. The results show that densities of samples decrease, surface hardness, water penetration capacity and water permeability capacity of samples increase generally. Besides, soluble salt analysis, SEM and EDS results well corroborate the changes. Based on the results it can be concluded that property changes are most serious after temperature and humidity cycling test, followed by water stability, soundness and alkali resistance test in sequence. But in general, CGN-(F+S) still has good durability.展开更多
Chemical analysis, methane isothermal adsorption studies, and mercury porosimetry were performed on ten samples taken from the magma intrusion boundary in the Wolonghu coalfield. The physico-chemical properties of coa...Chemical analysis, methane isothermal adsorption studies, and mercury porosimetry were performed on ten samples taken from the magma intrusion boundary in the Wolonghu coalfield. The physico-chemical properties of coals from the magma intrusion region are compared to those from the normal regions. The results show that the volatile content (Vad), the limiting adsorption constant (a), and the initial methane diffusion rate of samples from the magma intrusion region are generally smaller than those values from samples from the normal region. The number three coal sample from the magma intrusion region has a large vitrinite reflectance, well developed macropores, a small surface area, and weak methane adsorp- tion capacity. The number ten coal sample from the normal region has a small vitrinite reflectance, well developed micropores, a large surface area, and a strong methane adsorption capacity. The maceral of the coal samples from the magma intrusion region and the normal region are similar. The coal in the area near the magma intrusion boundary is rich in methane and is an area where coal and gas outbursts often occur.展开更多
The physicochemical properties of fly ash from two kinds of coal-fired power plants were studied. Three aspects were examined: the micro-morphology, the mineral composition and the content of heavy metals. The result...The physicochemical properties of fly ash from two kinds of coal-fired power plants were studied. Three aspects were examined: the micro-morphology, the mineral composition and the content of heavy metals. The results show that the fly ash from plants using a circulating fluidized bed are more irregular par- ticles, while the particles from the plants using a pulverized coal-fired boiler are mainly spherical in shape. Quartz and mullite are the main crystalline phases in the ash. Clearly, both the technology and the coal used by a power plant can influence the mineral composition of the ash. The mineral composition of fly ash from a circulating fiuidized bed is more complex than that from a pulverized coal-fired boiler. The quantity of elements found in the fly ash is greater than that found in the bottom ash for the same plant. Heavy metals are likely to be enriched in the fly ash. Heavy metal leachability was studied using two leaching methods. The results indicate that most of the heavy metals that leached during either batch leaching or column leaching experiments did not exceed the related maximum concentration standards. But Ni concentrations in the leachates from both batch and column tests exceed the standard. The highest excess rates in both tests were 572~ and 497~, which levels might threaten the environment.展开更多
文摘Aim To investigate novel bioactive and structural metabolites from marineorganisms. Methods Column chromatography in association with semi-preparative HPLC were used for theisolation of compounds. 1D and 2D NMR, IR, UV, and MS were employed for structure elucidation.Results From the butanol fraction of the 95% EtOH extract of the starfish Asterias rollestoni, a newcompound N^7 -2'-deoxypseudoxanthosine (1), along with sixteen known compounds, 2'-0-methyl-inosine(2), 2'-deoxyinosine (3), 2'-0-methylguanosine (4), inosine (5); thymine (6), uracil (7), thymidine(8), deoxyuridine (9), 2'-0-methyluridine (10), ( ― )-(1S, 3S)-1-methyl-1, 2, 3,4-terrahydro-β-carboline-3-carboxyl-ic acid (11), ( ― )-(1R, 3S)-1-methyl-1, 2, 3,4-tetrahydro-β-carboline-3-carboxylic acid (12) , ( ― )-(3S)- 1, 2, 3,4-tetrahydro-β-carboline-3-carboxylic acid (13), L-tryptophan (14), L-phenylalanine (15), 3-carboxyindole (16), and p-hydroxybenzoic acid (17) , have been isolated. Conclusion Compound 1 is a newnatural product, and compounds 8, 9 and 10 are isolated from natural sources for the first time, andthe known compounds except 14 and 15 are first reported from starfish Asterias rollestoni.
基金Project (09C26279200863) supported by Technology Innovation Fund Project of High-tech Small and Medium Enterprises,Ministry of Science and Technology of ChinaProject (BA2011084) supported by Special Fund Project on Science and Technology Achievement Transformation of Jiangsu Province,China
文摘Al-7.5Si-4Cu cast alloy melt modified by Al-5Ti-B, RE and Al-10Sr master alloys were poured in the chromite sand moulds, to investigate comparatively the effects of individual or combined additions of grain refiners and modifiers on the mechanical properties, microstructures, grain refining and modification, and intermetallic compounds of the alloy. The results show that the mechanical properties and the microstructures of Al-7.5Si-4Cu cast alloys are improved immensely by combining addition of 0.8%Al-5Ti-B, 0.1%RE and 0.1%Al-10Sr grain refiners and modifiers compared with the individual addition and cast conditions. For individual addition condition, addition of 0.8%Al-5Ti-B master alloy can obtain superior tensile strength, Brinell hardness and finer equiaxedα(Al) dendrites. The alloy with 0.1%RE master alloy shows the highest improvement in ductility because the rare earth can purify the molten metal and change the shape of intermetallic compounds. While the alloy with 0.1%Al-10Sr modifier shows only good improvement in yield strength, and the improvement of other performance is unsatisfactory. The Al-10Sr modifier has a significant metamorphism for the eutectic silicon, but will make the gas content in the aluminum alloy melt increase to form serious columnar grain structures. The effects of grain refining and modification on mean area and aspect ratio have the same conclusions obtained in the mechanical properties and the microstructures analyses.
基金Project (11271121) supported by the National Natural Science Foundation of ChinaProject (11JJ2002) supported by the Natural Science Foundation of Hunan Province,China+1 种基金Project (11K038) supported by Key Laboratory of High Performance Computing and Stochastic Information Processing of Ministry of Education of ChinaProjects (2013GK3130,2014GK3090) supported by the Scientific and Techrnological Plan of Hunan Province,China
文摘The electronic structures,chemical bonding,elastic and optical properties of the ternary stannide phase Na2MgSn were investigated by using density-fimctional theory(DFT) within generalized gradient approximation(GGA).The calculated energy band structures show that Na2MgSn is an indirect semiconductor material with a narrow band gap 0.126 eV.The density of state(DOS)and the partial density of state(PDOS) calculations show that the DOS near the Fermi level is mainly from the Na 2p,Mg 3p and Sn5 p states.Population analysis suggests that there are strongly bonded Mg-Sn honeycomb layers in Na2MgSn.Basic physical properties,such as lattice constant,bulk modulus,shear modulus,elastic constants c(ij) were calculated.The elastic modulus E and Poisson ratio v were also predicted.The results show that Na2MgSn is mechanically stable soft material and behaves in a brittle manner.Detailed analysis of all optical functions reveals that Na2MgSn is a better dielectric material,and reflectivity spectra show that Na2MgSn promise as good coating materials in the energy regions 6.24-10.49 eV.
基金Project(2010JK404) supported by the Education Committee Natural Science Foundation of Shaanxi Province,ChinaProjects(ZK0918,ZK0915) supported by the Baoji University of Arts and Sciences Key Research,China
文摘The first-principle calculations are performed to investigate the structural,mechanical and electronic properties of titanium borides (Ti2B,TiB and TiB2).Those calculated lattice parameters are in good agreement with the experimental data and previous theoretical values.All these borides are found to be mechanically stable at ambient pressure.Compared with parent metal Ti (120 GPa),the larger bulk modulus of these borides increase successively with the increase of the boron content in three borides,which may be due to direction bonding introduced by the boron atoms in the lattice and the strong covalent Ti-B bonds.Additionally,TiB can be regarded as a candidate of incompressible and hard material besides TiB2.Furthermore,the elastic anisotropy and Debye temperatures are also discussed by investigating the elastic constants and moduli.Electronic density of states and atomic Mulliken charges analysis show that chemical bonding in these titanium borides is a complex mixture of covalent,ionic,and metallic characters.
文摘The structure, electromagnetic and optical properties of the O-terminated graphene nanorib- bons with armchair edge are studied using first-principles theory. The results show that the O-terminated armchair edge are more stable than the H-terminated ribbons and show metal- lic character. Spin-polarized calculations reveal that the antiferromagnetic state are more stable than the ferromagnetic state. The energy band and density of states analyses show that the O-terminated armchair edge are antiferromagnetic semiconductors. Because of the terminated 0 atoms, the dielectric function has an evident red shift and the first peak is the strongest with its main contribution derived from the highest valence band. The peaks of the dielectric function, reflection, absorption, energy loss are related to the transition of electrons. Our results suggest that the O-terminated graphene nanoribbons have potential applications in nanoelectronics, opto-electric devices.
基金Project (60571043) supported by the National Natural Science Foundation of ChinaProject (11JJ2002) supported by the Natural Science Foundation of Hunan Province, China
文摘The electronic structures, chemical bonding and elastic properties of the tetragonal phase BiOCuS were investigated by using density-functional theory (DFT) within generalized gradient approximation (GGA). The calculated energy band structures show that the tetragonal phase BiOCuS is an indirect semiconductor with the calculated band gap of about 0.503 eV. The density of states (DOS) and the partial density of states (PDOS) calculations show that the DOS near the Fermi level is mainly from the Cu-3d state. Population analysis suggests that the chemical bonding in BiOCuS has predominantly ionic character with mixed covalent-ionic character. Basic physical properties, such as lattice constant, bulk modulus, shear modulus, elastic constants, were calculated. The elastic modulus and Poisson ratio were also predicted. The results show that tetragonal phase BiOCuS is mechanically stable and behaves in a ductile manner.
基金Project(11271121)supported by the National Natural Science Foundation of ChinaProject(11JJ2002)supported by the Natural Science Foundation of Hunan Province,China+1 种基金Project(11K038)supported by Key Laboratory of High Performance Computing and Stochastic Information Processing of Hunan Province,ChinaProject(2013GK3130)supported by the Scientific and Technological Plan Project of Hunan Province,China
文摘The electronic structures, chemical bonding and elastic properties of the Co2P-type structure phase ultra-incompressible Re2P (orthorhombic phase) were investigated by density-functional theory (DFT) within generalized gradient approximation (GGA). The calculated energy band structures show that the orthorhombic structure phase Re2P is metallic material. The density of state (DOS) and the partial density of state (PDOS) calculations show that the DOS near the Fermi level is mainly from the Re-5d state. Population analysis suggests that the chemical bonding in Re2P has predominantly covalent character with mixed covalent-ionic character. Basic physical properties, such as lattice constant, bulk modulus, shear modulus, and elastic constants Cij, were calculated. The elastic modulus and Poisson ratio were also predicted. The results show that the Co2P-type structure phase Re2P is mechanically stable and behaves in a brittle manner.
基金Project supported by the Knowledge Innovation Program of the Chinese Academy of Sciences (Nos. KZCX3-SW-339-05KSCX2-SW-104 KSCX1-07-02)the Talent Plan of the Chinese Academy of Sciences.
文摘The distribution and growing conditions of Cupressus chengiana forests along with the physical and chemical properties of soils in Northwest Sichuan were studied in 2002 to investigate the conditions and characteristics of soil fertility of C. chengiana and to compare and investigate differences of soil fertility for six C. chengiana populations and their relationships with vegetation, climate and disturbance. The results of the study at 0-20 cm soil depth showed that 1) significant differences (P < 0.05) existed among populations for soil bulk density, soil total porosity, capillary porosity, maximum water-holding capacity, capillary water-holding capacity and topsoil natural water content; 2) chemical characteristics of soil organic matter, total N, total P, alkali-hydrolyzable N, available P, available K and cation exchange capacity were significantly different among the populations; and 3) based on the significant effect of soil fertility factors on forest growth, soil physical and chemical characteristics could be selected as an integrated fertility index (IFI) for evaluation of different C. chengiana populations. Principal component and cluster analyses showed significant differences probably due to the difference of vegetation conditions, management measurements, human-induced disturbances and environmental factors. In order to protect the soil ecological functions in fragile ecological regions, C. chengiana could be used in programs enclosing the hill for natural afforestation, natural forest protection programs, and programs replacing agriculture with afforestation measures.
基金supported by the National Natural Science Foundation of China(51502221)~~
文摘α‐,β‐,δ‐,andγ‐MnO2nanocrystals are successfully prepared.We then evaluated the NH3selective catalytic reduction(SCR)performance of the MnO2catalysts with different phases.The NOx conversion efficiency decreased in the order:γ‐MnO2>α‐MnO2>δ‐MnO2>β‐MnO2.The NOx conversion with the use ofγ‐MnO2andα‐MnO2catalysts reached90%in the temperature range of140–200°C,while that based onβ‐MnO2reached only40%at200°C.Theγ‐MnO2andα‐MnO2nanowire crystal morphologies enabled good dispersion of the catalysts and resulted in a relatively high specific surface area.We found thatγ‐MnO2andα‐MnO2possessed stronger reducing abilities and more and stronger acidic sites than the other catalysts.In addition,more chemisorbed oxygen existed on the surface of theγ‐MnO2andα‐MnO2catalysts.Theγ‐MnO2andα‐MnO2catalysts showed excellent performance in the low‐temperature SCR of NO to N2with NH3.
基金Project(2006BAB02A03)supported by the National Key Technology Research and Development ProgramProject(08MX16)supported by Mittal Scientific and Technological Innovation Projects of Central South University during 2008
文摘Physical-chemical properties of phosphorous gypsum, proportion and cemented mechanism of slurry with gypsum as aggregate were studied to remove the harms of gypsum pile, combining with difficult problems of excessive mined-out gobs, enormous ore body under roadway and low recovery ratio of Yongshaba Mine, Kaiyang Phosphor Mine Group, Guizhou Province, China. An appropriate backfill system and craflwork were designed, using shattering milling method to crush gypsum, double-axles mixing and strong activation mixing way to mix slurry, cemented slurry and mullock backfill alternately process. The results show that gypsum is fit for backfilling afterwards by adding fly ash, though it is not an ideal aggregate for fine granule and coagulate retardation. The suggested dosage (the mass ratio of cement to fly ash to gypsum) is 1:1:6-1:1:8 with mass fraction of solid materials 60%-63%. Slurry is transported in suspend state with non-plastic strength, and then in concretion state after backfilling. The application to mine shows the technology is feasible, and gypsum utilization ratio is up to 100%. Transportation and backfill effect is very good for paste-like slurry and drenching cemented slurry into mullock, and the compressive strength and recovery ratio are 2.0 MPa and 82.6%, respectively, with the maximum subsidence of surface only 1.307 mm. Furthermore, the investment of system is about 7 × 10^6 yuan (RMB), only 1/10 of that of traditional paste backfill system.
文摘A study on the effect of applied magnetic field was performed with six types of soils collected fromnortheastern China. Magnetic field was found to cause changes of soil physicc-chemical properties and soilenzyme activities. An appropriate applied magnetic field could cut down soil zeta-potential, soil specificsurface, soil water potential and soil swelling capacity; raise the charge density on soil colloids and theactivities of invertase, hydrogen peroxidase and amylase in the soils; enhance soil aggregation and improvesoil structural status and soil water-releasing capability.
基金The authors are grateful for the financial supports from the Fundamental Research Funds for the Central Universities,China(N182503033,N172502003)Postdoctoral Research Foundation of China(2018M640258)+1 种基金the National Natural Science Foundation of China(51804070)Guangxi Innovation-driven Development Program,China(GUIKE AA18118030).
文摘Zinc chloride(ZnCl_(2))was dissolved in the 1,3-dimethyl-2-imidazolinone(DMI)solvent,and the metallic zinc coatings were obtained by electrodeposition in room-temperature ambient air.The conductivity(σ),viscosity(η),and density(ρ)of the DMI−ZnCl_(2)solvated ionic liquid at various temperatures(T)were measured and fitted.Furthermore,cyclic voltammetry was used to study the electrochemical behavior of Zn(II)in the DMI−ZnCl_(2)solvated ionic liquid,indicating that the reduction of Zn(II)on the tungsten electrode was a one-step two-electron transfer irreversible process.XRD and SEM−EDS analysis of the cathode product confirmed that the deposited coating was metallic zinc.Finally,the effects of deposition potential,temperature and duration on the morphology of zinc coatings were investigated.The results showed that a dense and uniform zinc coating was obtained by potentiostatic electrodeposition at−2 V(vs Pt)and 353 K for 1 h.
基金financial supports from the National Natural Science Foundation of China(Nos.52004062,52074084,51804070)the Natural Science Foundation of Liaoning Province of China(No.2020-MS-084)the Guangxi Innovation-Driven Development Program,China(No.GUIKE AA18118030)。
文摘The density,conductivity,and viscosity of the 1,3-dimethyl-2-imidazolinone and lithium nitrate(DMILiNO_(3))solvated ionic liquid were measured as a function of temperature.Additionally,the electrochemical mechanism and electrodeposition of neodymium from the DMI-LiNO_(3) solvated ionic liquid were investigated.Cyclic voltammetry results indicate that the electrochemical reduction of Nd(Ⅲ)is irreversible and proceeds via one-step with three-electron transfer,which is controlled by diffusion with a diffusion coefficient of 5.08×10^(-8) cm^(2)/s.Energydispersive X-ray spectrometry and X-ray photoelectron spectroscopy data confirm that the electrodeposit obtained after electrodeposition at-4 V(vs Ag)using the DMI-LiNO_(3)-Nd(CF_(3)SO_(3))_(3) solvated ionic liquid contains metallic neodymium.
基金"strategic priority research program - climate change: carbon budget and related issues" of the Chinese Academy of Sciences(Grant No.XDA05050506)the One Hundred Young Persons Project of the Institute of Mountain Hazards and Environment, Chinese Academy of Sciences(Grant No.SDSQB2010-02)
文摘An understanding of the physical,chemical,and biological properties of a soil provides a basis for soil use and management.This paper reports the major physico-chemical properties and enzyme activities of the soils of Lhasa's main arable lands and the factors that influence these soil properties.Composite and core samples were taken from the three main arable soil types(alluvial soil,subalpine arable steppe soil,and subalpine arable meadow soil) and were analysed using standard methods.The bulk density and the ventilation porosity ratio of the soils were close to the recommended values for arable lands,and the dominant soil texture was sandy.The soil moisture release rates were arable steppe soil > alluvial soil > arable meadow soil.Soil organic matter content,Cation-Exchange Capacity(CEC),total and available nitrogen content,and catalase activity of the arable meadow soil were higher than those of the alluvial and the arable steppe soils,while soil pH in the arable meadow was lower.Most of the measured properties did not show a significant variance among these three soils.However,the measured indices(apart from the total potassium) indicate that there are notable differences among the three types of soil.The results implied that the utilisation patterns of the arable soil or human activities,such as tillage practices and fertiliser applications,have a substantialeffect on the soil properties in this region.Our results suggest that the cultivation practices in the region have apparently positive impact on the soil organic matter,nutrient contents and bulk density probably due to the sound fertiliser management such as the applications of farmyard manure and chemical fertilisers.However,intense cultivation practices lowered the activity of most soil enzymes.The results demonstrate that the choice of soil management strategy had a significant impact on the soil physicochemical and biological properties in the region studied.
基金Project(50574031) supported by the National Natural Science Foundation of China
文摘1-butyl-3-methylimidazolium perchlorate([BMIM]ClO4) was synthesized by two steps with N-methylimidazolium.Some physico-chemical properties,such as density,surface tension,viscosity,electrical conductivity as well as electrochemical window,were investigated and solvent performance was also studied.The results show that this kind of ionic liquid is an excellent electrolyte with low viscosity,high electrical conductivity and wide electrochemical window.In addition,[BMIM]ClO4 is soluble in most conventional solvents and some metal oxides have high solubility in it,which lays the foundation of direct electrolysis of metal oxides in this ionic liquid.
基金funded by the National Basic Research Program of China (Project No. 2003CB615804) the joint funding of the National Natural Science Foundation of China and SINOPEC (NO.20736011)
文摘A ZSM-5/MOR co-crystalline zeolite was synthesized without using the template. The physico-chemical properties of the zeolite were characterized by XRD, FT-IR, SEM and TPD and then compared with the co-crystalline zeolite synthesized with a template. Analytical results indicated that they were similar in structure and composition. The influences ofpH value and Si/Al ratio on synthesis were studied. It was found that a high pH value or a low Si/AI ratio could provide better environment for mordenite (MOR) crystallization. The zeolites applied as catalysts in naphtha catalytic cracking for producing ethylene and propylene showed outstanding catalytic performance with the total yield of ethylene and propylene reaching 55 m%. The process could achieve most favorable efficiency when the catalyst contained 5 m% of MOR.
基金Project(51578272)supported by the National Natural Science Foundation of China
文摘Calcined ginger nuts admixed by fly ash and quartz sand (CGN-(F+S)) has been validated to be basically compatible to earthen sites as an anchor grout. Accelerated ageing tests including water stability test, temperature and humidity cycling test, soundness test and alkali resistance test are conducted with the objective to further research the property changes of CGN-(F+S) grout. Density, surface hardness, water penetration capacity, water permeability capacity, soluble salt, scanning electron microscopy (SEM) images and energy dispersive spectrometry (EDS) spectrum of these samples have been tested after accelerated ageing tests. The results show that densities of samples decrease, surface hardness, water penetration capacity and water permeability capacity of samples increase generally. Besides, soluble salt analysis, SEM and EDS results well corroborate the changes. Based on the results it can be concluded that property changes are most serious after temperature and humidity cycling test, followed by water stability, soundness and alkali resistance test in sequence. But in general, CGN-(F+S) still has good durability.
基金The authors are grateful to the National Basic Research Program of China (No. 2011CB201204)the National Youth Science Foundation of China (No. 50904068)the Youth Foundation of China University of Mining & Technology (No. OY091223)
文摘Chemical analysis, methane isothermal adsorption studies, and mercury porosimetry were performed on ten samples taken from the magma intrusion boundary in the Wolonghu coalfield. The physico-chemical properties of coals from the magma intrusion region are compared to those from the normal regions. The results show that the volatile content (Vad), the limiting adsorption constant (a), and the initial methane diffusion rate of samples from the magma intrusion region are generally smaller than those values from samples from the normal region. The number three coal sample from the magma intrusion region has a large vitrinite reflectance, well developed macropores, a small surface area, and weak methane adsorp- tion capacity. The number ten coal sample from the normal region has a small vitrinite reflectance, well developed micropores, a large surface area, and a strong methane adsorption capacity. The maceral of the coal samples from the magma intrusion region and the normal region are similar. The coal in the area near the magma intrusion boundary is rich in methane and is an area where coal and gas outbursts often occur.
基金provided by the Europe-AsiaLink (No. CN/ASIA-LINK/010 94556)State Scholarship Fund of China Scholarship Council (No. 2010642035)
文摘The physicochemical properties of fly ash from two kinds of coal-fired power plants were studied. Three aspects were examined: the micro-morphology, the mineral composition and the content of heavy metals. The results show that the fly ash from plants using a circulating fluidized bed are more irregular par- ticles, while the particles from the plants using a pulverized coal-fired boiler are mainly spherical in shape. Quartz and mullite are the main crystalline phases in the ash. Clearly, both the technology and the coal used by a power plant can influence the mineral composition of the ash. The mineral composition of fly ash from a circulating fiuidized bed is more complex than that from a pulverized coal-fired boiler. The quantity of elements found in the fly ash is greater than that found in the bottom ash for the same plant. Heavy metals are likely to be enriched in the fly ash. Heavy metal leachability was studied using two leaching methods. The results indicate that most of the heavy metals that leached during either batch leaching or column leaching experiments did not exceed the related maximum concentration standards. But Ni concentrations in the leachates from both batch and column tests exceed the standard. The highest excess rates in both tests were 572~ and 497~, which levels might threaten the environment.