Some K_2NiF_4-type oxides(A_2BO_4) exhibited good catalytic activity for oxidative coupling of methane to form ethane and ethylene. The C_2 selectivity was well correlated with A-site ion when B-site was Ti^(4+) ion.
Regulation of optical properties and electronic structure of graphitic carbon nitride （g-C3N4 ） via external strain has attracted much attention due to its potential in photocatalyst and electronic devices. However,...Regulation of optical properties and electronic structure of graphitic carbon nitride （g-C3N4 ） via external strain has attracted much attention due to its potential in photocatalyst and electronic devices. However, the identifi- cation of g-C3N4 structure transformation induced by strain is greatly lacking. In this work, the Raman spectra of g-C3N4 with external strain are determined theoretically based on the density function theory. Deformation induced by external strain not only regulates the Raman mode positions but also leads to a I^aman mode split- ting, which can be ascribed to crystal symmetry destruction by strain engineering. Our results suggest the use of Raman scattering in structural identification in deformed 9-C3N4 structure.展开更多
Titanium/magnesium alloy bimetal composites show promising prospects for lightweight applications.The Ti/Mg bimetal composite was fabricated in Ti−6Al−4V pyramidal lattice structure via AZ91D melt infiltration.Compara...Titanium/magnesium alloy bimetal composites show promising prospects for lightweight applications.The Ti/Mg bimetal composite was fabricated in Ti−6Al−4V pyramidal lattice structure via AZ91D melt infiltration.Comparative analysis of the tensile and compressive properties was conducted between the composite and its constituent materials(Ti−6Al−4V lattice structure and AZ91D matrix).The tensile strength of the composite(95.9 MPa)was comparable to that of the Ti−6Al−4V lattice structure(94.4 MPa)but lower than that of the AZ91D alloy(120.8 MPa)due to gaps at the bimetal interfaces hindering load transfer during tension.The composite exhibited greater elongation(1.7%)compared to AZ91D(1.4%)alloy but less than the Ti−6Al−4V lattice structure(2.6%).The compressive performance of the composite outperformed that of the Ti−6Al−4V lattice structure,underscoring the significance of the AZ91D alloy in compressive deformation.Fracture analysis indicated that the predominant failure reasons in both the composite and lattice structures were attributed to the breakage of lattice struts at nodes caused by the stress concentration.展开更多
It has been found that the non-B form DNA structures,like G-quadruplex(G4)and i-motif,are involved in many important biological processes.Our previous study showed that the silkworm transcription factor BmLARK binds t...It has been found that the non-B form DNA structures,like G-quadruplex(G4)and i-motif,are involved in many important biological processes.Our previous study showed that the silkworm transcription factor BmLARK binds to the G4 structure in the promoter of the transcription factor BmPOUM2 and regulates its promoter activity.However,the binding mechanism between BmLARK and BmPOUM2 G4 structure remains unclear.In this study,binding domains and key amino acid residues involved in the interaction between BmLARK and BmPOUM2 G4 were studied.The electrophoretic mobility shift assay results indicated that the two RNA-recognition motifs(RRM)of BmLARK are simultaneously required for the binding with the G4 structure.Either RRM1 or RRM2 alone could not bind with the G4 structure.The zinc-finger motif was not involved in the binding.A series of mutant proteins with specific amino acid mutations were expressed and used to identify the key amino acid residues involving the interaction.The results indicated thatβsheets,especially theβ1 andβ3 sheets,in the RRM domains of BmLARK played critical roles in the binding with the G4 structure.Several amino acid mutations of RRM1/2 in ribonucleoprotein domain 1(RNP1)(motif inβ3 strand)and RNP2(motif inβ1 strand)caused loss of binding ability,indicating that these amino acids are the key sites for the binding.All the results suggest that RRM domains,particularly their the RNP1 and RNP2 motifs,play important roles not only in RNA recognition,but also in the G4 structure binding.展开更多
Command, control, communication, computing, intel- ligence, surveillance and reconnaissance （C^4ISR） in information age is a complex system whose structure always changes ac- tively or passively during the warfare. ...Command, control, communication, computing, intel- ligence, surveillance and reconnaissance （C^4ISR） in information age is a complex system whose structure always changes ac- tively or passively during the warfare. Therefore, it is important to optimize the structure, especially in ambiguous and quick-tempo modern warfare. This paper proposes an adaptive evolvement mechanism for the C^4ISR structure to survive the changeable warfare. Firstly, the information age C^4ISR structure is defined and modeled based on the complex network theory. Secondly, taking the observe, orient, decide and act （OODA） model into consideration, four kinds of loops in the C^4ISR structure are pro- posed and their coefficient of networked effects （CNE） is further defined. Then, the adaptive evolvement mechanisms of the four kinds of loops are presented respectively. Finally, taking the joint air-defense C^4ISR as an example, simulation experiments are im- plemented, which validate the evolvement mechanism and show that the information age C41SR structure has some characteristics of small-world network and scale-free network.展开更多
Ti6Al4V cellular structures were produced by selective laser melting(SLM)and then filled either with beta-tricalcium phosphate(β-TCP)or PEEK(poly-ether-ether-ketone)through powder metallurgy techniques,to improve ost...Ti6Al4V cellular structures were produced by selective laser melting(SLM)and then filled either with beta-tricalcium phosphate(β-TCP)or PEEK(poly-ether-ether-ketone)through powder metallurgy techniques,to improve osteoconductivity and wear resistance.The corrosion behavior of these structures was explored considering its importance for the long-term performance of implants.Results revealed that the incorporation of open cellular pores induced higher electrochemical kinetics when being compared with dense structures.The impregnation ofβ-TCP and PEEK led to the creation of voids or gaps between the metallic matrix and the impregnated material which also influenced the corrosion behavior of the cellular structures.展开更多
Rare earth-Mg-Ni-based alloys with superlattice structures are new generation negative electrode materials for the nickel metal hydride batteries.Among them,the novel AB_(4)-type superlattice structure alloy is suppos...Rare earth-Mg-Ni-based alloys with superlattice structures are new generation negative electrode materials for the nickel metal hydride batteries.Among them,the novel AB_(4)-type superlattice structure alloy is supposed to have superior cycling stability and rate capability.Yet its preparation is hindered by the crucial requirement of temperature and the special composition which is close to the other superlattice structure.Here,we prepare rare earth-Mg-Ni-based alloy and study the phase transformation of alloys to make clear the formation of AB_(4)-type phase.It is found Pr_(5)Co_(19)-type phase is converted from Ce_(5)Co_(19)-type phase and shows good stability at higher temperature compared to the Ce_(5)Co_(19)-type phase in the range of 930-970℃.Afterwards,with further 5℃increasing,AB_(4)-type superlattice structure forms at a temperature of 975℃by consuming Pr_(5)Co_(19)-type phase.In contrast with A_(5)B_(19)-type alloy,AB_(4)-type alloy has superior rate capability owing to the dominant advantages of charge transfer and hydrogen diffusion.Besides,AB_(4)-type alloy shows long lifespan whose capacity retention rates are 89.2%at the 100;cycle and 82.8%at the 200;cycle,respectively.AB_(4)-type alloy delivers 1.53 wt.%hydrogen storage capacity at room temperature and exhibits higher plateau pressure than Pr_(5)Co_(19)-type alloy.The work provides novel AB_(4)-type alloy with preferable electrochemical performance as negative electrode material to inspire the development of nickel metal hydride batteries.展开更多
A novel melting infiltration by ultrasonic vibration was investigated and applied to fabricate Ti6Al4V(TC4)lattice structure-reinforced Mg-10Gd-2Y-1Zn-xZr(refer to VW92 hereafter,x=0,0.5 wt%)alloy matrix composites.Th...A novel melting infiltration by ultrasonic vibration was investigated and applied to fabricate Ti6Al4V(TC4)lattice structure-reinforced Mg-10Gd-2Y-1Zn-xZr(refer to VW92 hereafter,x=0,0.5 wt%)alloy matrix composites.The edge-to-edge matching model indicates that the well-matching and possible orientation relationships(ORs)between theα-Mg andα-Ti,[10-10]_(α-Mg)//[11-23]_(α-Ti) in(0002)_(α-Mg)//(10-10)_(α-Ti) possesses the smallest misfit of 0.4%(f_(r)),and thus theα-Mg grains can nucleate on the TC4 lattice structure.Interfacial reaction occurred in the TC4/VW92+0.5 wt%Zr composites,and the reaction product was confirmed to be Al_(2)Zr_(3),AlZr_(2) andα-Ti(Zr)particles formed by continuous solution of Zr-Ti.Among the interfacial products,the AlZr_(2) phase is a brittle phase with high-volume fraction,which is not conducive to the load transfer.But generally speaking,theα-Ti(Zr)and theα-Mg tend to form a coherent interface,which is beneficial for improving the interfacial bonding strength of composites.展开更多
5-（4-Cyclopropyl-5-（（3-fluorobenzyl）sulfonyl）-4H-1,2,4-triazol-3-yl）-4-methyl-1,2,3-thiadiazole was synthesized and recrystallized from Et OH. The compound was characterized by ^1H NMR,MS,elemental analysis and ...5-（4-Cyclopropyl-5-（（3-fluorobenzyl）sulfonyl）-4H-1,2,4-triazol-3-yl）-4-methyl-1,2,3-thiadiazole was synthesized and recrystallized from Et OH. The compound was characterized by ^1H NMR,MS,elemental analysis and X-ray diffraction. The structure-active relationship and the antifungal activity based on density functional theory calculation（DFT） and antifungal activities were investigated. The compound crystallizes in the monoclinic space group P121/n1 with a = 8.929（3）,b=12.715（4）,c=15.161（5） A°,β = 106.142（3）o,V = 1653.3（9） A°3,Z = 4 and R = 0.0393 for 3930 observed reflections with I 〉 2σ（I）. Theoretical calculation of the title compound was carried out with B3LYP/6-31G（d,p）. The full geometry optimization was carried out using the 6-31G（d,p） basis set.The frontier orbital energy and atomic net charges were discussed. The observed results of the compound have been compared with theoretical results and the experimental data show good agreement with the calculated values. The compound exhibits good antifungal activity.展开更多
Tetraiodo-4,4＇-bi-l,2,4-triazole （1） was synthesized from a reaction of iodine monochloride witb 4,4＇ bi- 1,2,4-triazole （2）, which was prepared by a transamination reaction between 4-amine-1,2,4-triazole and N,...Tetraiodo-4,4＇-bi-l,2,4-triazole （1） was synthesized from a reaction of iodine monochloride witb 4,4＇ bi- 1,2,4-triazole （2）, which was prepared by a transamination reaction between 4-amine-1,2,4-triazole and N,N-dimethylformamide azine dihydrochloride （3） obtained via a Vilsmeier reaction. The title compound was extensively characterized by melting point, elemental analysis, 1R, HRMS and single crystal X-ray diffraction. The single crystal X-ray structural analysis reveals that compound 1 exhibits a stable conformation with the two triazole rings being perpendicular to minimize three-dimensional steric hindrance and stacking through aromatic zr. analysis from TGA and DSC indicates that resnectivelv. Jr packing interactions between molecules. The therma compound I decomposes at 275.40 ℃ and 338.35 C展开更多
A new coordination compound Zn（2,4＇-bpt）2（H2O）（1） based on the versatile ligand 2,4＇-Hbpt（2,4？-Hbpt = 3-（2-pyridyl）-5-（4-pyridyl）-1H-1,2,4-triazole） was prepared by hydrothermal reactions. The structure...A new coordination compound Zn（2,4＇-bpt）2（H2O）（1） based on the versatile ligand 2,4＇-Hbpt（2,4？-Hbpt = 3-（2-pyridyl）-5-（4-pyridyl）-1H-1,2,4-triazole） was prepared by hydrothermal reactions. The structure of complex 1 has been characterized by X-ray single-crystal diffraction, elemental analysis, X-ray powder diffraction, IR spectrum analysis and thermogravimetric analysis. Single-crystal X-ray diffraction analysis indicates that the complex belongs to monoclinic system, space group C2/c with a = 23.877（3）, b = 0.7483（9）, c = 1.2492（2） A, b = 92.681（2）°, V = 2230.6（4） A^3, Z = 4, Dc = 1.572 g/cm^3, m = 1.143 mm^-1, Mr = 527.85 and F（000） = 1080. The final R = 0.0581 and wR = 0.0898 with I 〉 2s（I）. 1 is a 0D motif which is connected by hydrogen bonds to form a corrugated 1D pattern. In addition, 1 shows strong photoluminescent emissions in the solid state at room temperature which can be used as potential optical materials. Theoretical calculations based on density functional theory（DFT） were employed in order to explicate the stability and chemical reactivity of 2,4＇-Hbpt with different conformations. The results indicated that conformation I is more stable and prior to coordination in the reactions.展开更多
A three-dimensional（3D） coordination polymer,[Cd（SC）（DPPD）]_n（1,H_2SC = succinic acid and DPPD = 3,6-di（4-pyridyl）pyridazine）,has been synthesized by the solvothermal reaction of Cd（NO_3）_2·4H_2O with...A three-dimensional（3D） coordination polymer,[Cd（SC）（DPPD）]_n（1,H_2SC = succinic acid and DPPD = 3,6-di（4-pyridyl）pyridazine）,has been synthesized by the solvothermal reaction of Cd（NO_3）_2·4H_2O with H_2 SC and DPPD at 120 ℃ in DMF solvent. Compound 1 crystallizes in the monoclinic system,space group P2_1/c,with a = 10.7993（4）,b = 11.7705（3）,c = 13.5336（6） A,V = 1678.89（11） A^3,Z = 4,C18H14N4O_4 Cd,M_r = 462.73,D_c = 1.831 g/cm^3,μ = 1.335 mm^（-1）,F（000） = 920.0,the final R = 0.0500 and wR = 0.1567 for 3714 observed reflections with I 〉 2s（I）. In compound 1,the Cd（Ⅱ） ions are linked by the SC^2– ligands to give a two-dimensional（2D） undulating sheet based on the centrosymmetric dinuclear Cd_2（COO）_2 units. The 2D sheets are further connected by the DPPD ligands to produce a 3D structure,which is a 6-connected（4^4·6·^10·8） topological network based on the dinuclear Cd_2（COO）_2 node. Compound 1 exhibits a photoluminescent emission with a maximum at 540 nm upon excitation at 460 nm.展开更多
Geometries, energies, and vibrational frequencies for two C4N12O4 isomers with pagodane- and isopagodane-like structures have been calculated at the B3LYP/6-31G＊ level.Isomers 1 and 2 are of D2h and D2d symmetry, res...Geometries, energies, and vibrational frequencies for two C4N12O4 isomers with pagodane- and isopagodane-like structures have been calculated at the B3LYP/6-31G＊ level.Isomers 1 and 2 are of D2h and D2d symmetry, respectively. Heats of formation for the two C4N12O4 isomers have been estimated in this paper, indicating they would be reasonable candidates for high energy density materials.展开更多
N-4-（bromobutanoyl）-N＇-（o-, m- and p-tolyl）thioureas 3a, 3b and 3c respectively, were synthesized by the reaction of 4-bromobutanoylisothiocyanate with p-, m- and o-toludine. The products were characterized by IR...N-4-（bromobutanoyl）-N＇-（o-, m- and p-tolyl）thioureas 3a, 3b and 3c respectively, were synthesized by the reaction of 4-bromobutanoylisothiocyanate with p-, m- and o-toludine. The products were characterized by IR, and NMR spectroscopic techniques. The two carbonoylthiourea isomers N-（4-bromobutanoyl）-N＇-（3-methylphenyl）thiourea （3b） and N-（4-bromobutanoyl）-N＇-（4- methylphenyl）thiourea （3c） were obtained in crystalline form by recrystallization from DMSO. X- ray crystallographic studies showed that both compounds 3b and 3c crystallize in triclinic system with space group ofPi. The molecules adopt trans-cis configuration with respect to the positions of 4-bromobutanoyl and tolyl groups respectively, against the thiono C=S bond across their C-N bonds The configuration is attributed by the intrahydrogen bond between the carbonyl oxygen and amide hydrogen atoms. Both crystal structures are stabilized by N-H…S intermolecular hydrogen bonds to form dimers and arranged along the b axis.展开更多
The coordination polymer [Zn1.5（2,2？,4？？-tpt）（tpa）2]n （2,2？,4？？-tpt = 3,4-bis（2- pyridyl）-5-（4-pyridyl）-1,2,4-triazole, H2tpa = terephthalic acid） has been obtained by solution evaporation method and c...The coordination polymer [Zn1.5（2,2？,4？？-tpt）（tpa）2]n （2,2？,4？？-tpt = 3,4-bis（2- pyridyl）-5-（4-pyridyl）-1,2,4-triazole, H2tpa = terephthalic acid） has been obtained by solution evaporation method and characterized by elemental analysis, IR, TG and single-crystal X-ray diffraction. The title compound crystallizes in the triclinic system, space group P , with a = 10.331（3）, b = 10.596（1）, c = 14.966（3） ？, β = 99.029（0）o, V = 1448.86（6） ？3, Z = 2, Dc = 1.668 g/cm3, μ = 1.320 mm-1, F（000） = 740, R = 0.0359 and wR = 0.0841 with I 〉 2σ（I））. In this polymer, the asymmetric unit contains two crystallographically independent Zn（II） ions in different coordination environments. Zn（1） ion is five-coordinated, forming a distorted tetragonal pyramidal geometry, while the Zn（2） ion is six-coordinated to get a distorted octahedral geometry. Each Zn（II） ion is linked by 2,2？,4？？-tpt and H2tpa ligands, forming an infinite 2D structure. The existence of O（8）–H（8）？？？O（2） hydrogen bonding interactions leads the 2D chains to generate a 3D structure. In addition, 1 shows strong photoluminescent emissions in the solid state at room temperature, so it can be used as potential optical materials.展开更多
The structure around Ti^(4+) in Bao-SiO_2 -B_2O_3-TiO_2 had been studied by X-ray fluorescence spectra. The results show that the Ti^(4+) mainly exists in the [TiO_4] and enters the network of [SiO_4]. [TiO_4] has the...The structure around Ti^(4+) in Bao-SiO_2 -B_2O_3-TiO_2 had been studied by X-ray fluorescence spectra. The results show that the Ti^(4+) mainly exists in the [TiO_4] and enters the network of [SiO_4]. [TiO_4] has the tendency to change to [TiO_6] with the increase of TiO_2 con-tent. When the TiO_2 content increases to about 20mol% the tendency reaches its maximum.展开更多
Micro-nano structured Li Fe（1-x）MnxPO4/C（0≤x≤0.05）cathodes were prepared by spray drying,followed by calcination at 700°C.The spherical Li Fe（1-x）MnxPO4/C（0≤x≤0.05）particles with the size of 0.5 to5.0...Micro-nano structured Li Fe（1-x）MnxPO4/C（0≤x≤0.05）cathodes were prepared by spray drying,followed by calcination at 700°C.The spherical Li Fe（1-x）MnxPO4/C（0≤x≤0.05）particles with the size of 0.5 to5.0μm are composed of lots of nanoparticles of 20 to 30 nm,and have the well-developed interconnected pore structure.In contrast,when Mn doping content is 3 mol%（x=0.03）,the Li Fe（0.97）Mn（0.03）PO4/C demonstrates maximum specific surface area of 31.30 m^2/g,more uniform pore size and relatively better electrochemical performance.The initial discharge capacities are 161.59,157.04 and 153.13 m Ah/g at a discharge rate of 0.2,0.5 and 1 C,respectively.Meanwhile,the discharge capacity retentions are～100%after 120 cycles.The improved electrochemical performance should be attributed to higher specific surface,smaller polarization voltage,and a high Li~＋diffusion rate due to the micro-nano porous structure and lattice expansion produced by Mn doping.展开更多
The functionalized calix[4]pyrrole meso-substituted Schiff bases were conveniently prepared by four- step synthetic route. Furthermore, the nickel and copper complexes of calix[4]pyrrole meso-substituted Schiff base w...The functionalized calix[4]pyrrole meso-substituted Schiff bases were conveniently prepared by four- step synthetic route. Furthermore, the nickel and copper complexes of calix[4]pyrrole meso-substituted Schiff base with 1：2 stoichiometry were obtained. The crystal structures of the calix[4]pyrroles and their metal complexes were determined by X-ray diffraction.展开更多
In our previous work,we found a new method by chance for the synthesis of thiazole derivatives with diversified substitutes on 2-and 5-positions of the thiazole scaffold which was published in Chinese Chemical Letters...In our previous work,we found a new method by chance for the synthesis of thiazole derivatives with diversified substitutes on 2-and 5-positions of the thiazole scaffold which was published in Chinese Chemical Letters[2014,Vol.25 p.411].The structures were identified by ~1H NMR,^（13）C NMR and HRMS as 2-alkoxy-4-amino-Narylthiazole-5-carboxamides.展开更多
Ta_4(Te_2)_4Te_4I,Mr=2381.90,Monoclinic,C2/c,a=21.987(2),b=6.153(2),c= 19.936(3),β=122.42(14),V=2276.7 ~3,z=4,Dm=6.8(5)g/cm^3,Dc=6.95g/cm^3,λ(Mok)= 0.71073,μ=354.0cm^(-1),F(000)=3876,T=296(1)k,R=5.3%,Rw=6.8%,for 11...Ta_4(Te_2)_4Te_4I,Mr=2381.90,Monoclinic,C2/c,a=21.987(2),b=6.153(2),c= 19.936(3),β=122.42(14),V=2276.7 ~3,z=4,Dm=6.8(5)g/cm^3,Dc=6.95g/cm^3,λ(Mok)= 0.71073,μ=354.0cm^(-1),F(000)=3876,T=296(1)k,R=5.3%,Rw=6.8%,for 1118 unique observed reflections(1>3σ(Ⅰ)).The structure is composed of [Ta_4(Te_2)_4Te_4I]_∞~ chains,which are formed by the four-nuclear butterfly cluster units "Ta_4(Te_2)_4Te_4" with the Ⅰ atoms as the bridging atoms between different cluster units.展开更多
基金Subject supported by the National Natural Science Foundation of China
文摘Some K_2NiF_4-type oxides(A_2BO_4) exhibited good catalytic activity for oxidative coupling of methane to form ethane and ethylene. The C_2 selectivity was well correlated with A-site ion when B-site was Ti^(4+) ion.
基金Supported by the National Natural Science Foundation of China under Grant Nos 61264008 and 61274121the Natural Science Foundation of Jiangsu Province under Grant No BK2012829
文摘Regulation of optical properties and electronic structure of graphitic carbon nitride （g-C3N4 ） via external strain has attracted much attention due to its potential in photocatalyst and electronic devices. However, the identifi- cation of g-C3N4 structure transformation induced by strain is greatly lacking. In this work, the Raman spectra of g-C3N4 with external strain are determined theoretically based on the density function theory. Deformation induced by external strain not only regulates the Raman mode positions but also leads to a I^aman mode split- ting, which can be ascribed to crystal symmetry destruction by strain engineering. Our results suggest the use of Raman scattering in structural identification in deformed 9-C3N4 structure.
基金the financial support from the National Natural Science Foundation of China(Nos.51875062,52205336)。
文摘Titanium/magnesium alloy bimetal composites show promising prospects for lightweight applications.The Ti/Mg bimetal composite was fabricated in Ti−6Al−4V pyramidal lattice structure via AZ91D melt infiltration.Comparative analysis of the tensile and compressive properties was conducted between the composite and its constituent materials(Ti−6Al−4V lattice structure and AZ91D matrix).The tensile strength of the composite(95.9 MPa)was comparable to that of the Ti−6Al−4V lattice structure(94.4 MPa)but lower than that of the AZ91D alloy(120.8 MPa)due to gaps at the bimetal interfaces hindering load transfer during tension.The composite exhibited greater elongation(1.7%)compared to AZ91D(1.4%)alloy but less than the Ti−6Al−4V lattice structure(2.6%).The compressive performance of the composite outperformed that of the Ti−6Al−4V lattice structure,underscoring the significance of the AZ91D alloy in compressive deformation.Fracture analysis indicated that the predominant failure reasons in both the composite and lattice structures were attributed to the breakage of lattice struts at nodes caused by the stress concentration.
基金This work was supported by the grants of the Chinese National Natural Science Foundation(Grant no.:31672494,31720103916,31930102)。
文摘It has been found that the non-B form DNA structures,like G-quadruplex(G4)and i-motif,are involved in many important biological processes.Our previous study showed that the silkworm transcription factor BmLARK binds to the G4 structure in the promoter of the transcription factor BmPOUM2 and regulates its promoter activity.However,the binding mechanism between BmLARK and BmPOUM2 G4 structure remains unclear.In this study,binding domains and key amino acid residues involved in the interaction between BmLARK and BmPOUM2 G4 were studied.The electrophoretic mobility shift assay results indicated that the two RNA-recognition motifs(RRM)of BmLARK are simultaneously required for the binding with the G4 structure.Either RRM1 or RRM2 alone could not bind with the G4 structure.The zinc-finger motif was not involved in the binding.A series of mutant proteins with specific amino acid mutations were expressed and used to identify the key amino acid residues involving the interaction.The results indicated thatβsheets,especially theβ1 andβ3 sheets,in the RRM domains of BmLARK played critical roles in the binding with the G4 structure.Several amino acid mutations of RRM1/2 in ribonucleoprotein domain 1(RNP1)(motif inβ3 strand)and RNP2(motif inβ1 strand)caused loss of binding ability,indicating that these amino acids are the key sites for the binding.All the results suggest that RRM domains,particularly their the RNP1 and RNP2 motifs,play important roles not only in RNA recognition,but also in the G4 structure binding.
基金supported by the National Defense Basic Research Program of China and National Defense Pre-Research Foundation of China
文摘Command, control, communication, computing, intel- ligence, surveillance and reconnaissance （C^4ISR） in information age is a complex system whose structure always changes ac- tively or passively during the warfare. Therefore, it is important to optimize the structure, especially in ambiguous and quick-tempo modern warfare. This paper proposes an adaptive evolvement mechanism for the C^4ISR structure to survive the changeable warfare. Firstly, the information age C^4ISR structure is defined and modeled based on the complex network theory. Secondly, taking the observe, orient, decide and act （OODA） model into consideration, four kinds of loops in the C^4ISR structure are pro- posed and their coefficient of networked effects （CNE） is further defined. Then, the adaptive evolvement mechanisms of the four kinds of loops are presented respectively. Finally, taking the joint air-defense C^4ISR as an example, simulation experiments are im- plemented, which validate the evolvement mechanism and show that the information age C41SR structure has some characteristics of small-world network and scale-free network.
基金supported by FCT through the grants PD/BD/140202/2018,SFRH/BD/140191/2018 and SFRH/BD/128657/2017the projects PTDC/EMS-TEC/5422/2014 and NORTE-01-0145-FEDER-000018-HAMa BICo+1 种基金supported by FCT with the reference project UID/EEA/04436/2019the financial support through the M-ERA-NET/0001/2015 project(FCT)
文摘Ti6Al4V cellular structures were produced by selective laser melting(SLM)and then filled either with beta-tricalcium phosphate(β-TCP)or PEEK(poly-ether-ether-ketone)through powder metallurgy techniques,to improve osteoconductivity and wear resistance.The corrosion behavior of these structures was explored considering its importance for the long-term performance of implants.Results revealed that the incorporation of open cellular pores induced higher electrochemical kinetics when being compared with dense structures.The impregnation ofβ-TCP and PEEK led to the creation of voids or gaps between the metallic matrix and the impregnated material which also influenced the corrosion behavior of the cellular structures.
基金financially supported by the Natural Science Foundation of Hebei Province(Nos.E2019203414,E2020203081 and E2019203161)the National Natural Science Foundation of China(Nos.51701175 and 51971197)+1 种基金the Innovation Fund for the Graduate Students of Hebei Province(No.CXZZBS2020062)the Doctoral Fund of Yanshan University(No.BL19031)
文摘Rare earth-Mg-Ni-based alloys with superlattice structures are new generation negative electrode materials for the nickel metal hydride batteries.Among them,the novel AB_(4)-type superlattice structure alloy is supposed to have superior cycling stability and rate capability.Yet its preparation is hindered by the crucial requirement of temperature and the special composition which is close to the other superlattice structure.Here,we prepare rare earth-Mg-Ni-based alloy and study the phase transformation of alloys to make clear the formation of AB_(4)-type phase.It is found Pr_(5)Co_(19)-type phase is converted from Ce_(5)Co_(19)-type phase and shows good stability at higher temperature compared to the Ce_(5)Co_(19)-type phase in the range of 930-970℃.Afterwards,with further 5℃increasing,AB_(4)-type superlattice structure forms at a temperature of 975℃by consuming Pr_(5)Co_(19)-type phase.In contrast with A_(5)B_(19)-type alloy,AB_(4)-type alloy has superior rate capability owing to the dominant advantages of charge transfer and hydrogen diffusion.Besides,AB_(4)-type alloy shows long lifespan whose capacity retention rates are 89.2%at the 100;cycle and 82.8%at the 200;cycle,respectively.AB_(4)-type alloy delivers 1.53 wt.%hydrogen storage capacity at room temperature and exhibits higher plateau pressure than Pr_(5)Co_(19)-type alloy.The work provides novel AB_(4)-type alloy with preferable electrochemical performance as negative electrode material to inspire the development of nickel metal hydride batteries.
基金supported by the Guangdong Major Project of Basic and Applied Basic Research (2020B0301030006)the National Natural Science Foundation of China (52225101)+2 种基金the Scientific Research Foundation of Chongqing University of Technology (2020ZDZ006)the Science and Technology Research Program of the Chongqing Municipal Education Commission (KJZD-K202201108)the University Innovation Research Group of Chongqing (CXQT20023).
文摘A novel melting infiltration by ultrasonic vibration was investigated and applied to fabricate Ti6Al4V(TC4)lattice structure-reinforced Mg-10Gd-2Y-1Zn-xZr(refer to VW92 hereafter,x=0,0.5 wt%)alloy matrix composites.The edge-to-edge matching model indicates that the well-matching and possible orientation relationships(ORs)between theα-Mg andα-Ti,[10-10]_(α-Mg)//[11-23]_(α-Ti) in(0002)_(α-Mg)//(10-10)_(α-Ti) possesses the smallest misfit of 0.4%(f_(r)),and thus theα-Mg grains can nucleate on the TC4 lattice structure.Interfacial reaction occurred in the TC4/VW92+0.5 wt%Zr composites,and the reaction product was confirmed to be Al_(2)Zr_(3),AlZr_(2) andα-Ti(Zr)particles formed by continuous solution of Zr-Ti.Among the interfacial products,the AlZr_(2) phase is a brittle phase with high-volume fraction,which is not conducive to the load transfer.But generally speaking,theα-Ti(Zr)and theα-Mg tend to form a coherent interface,which is beneficial for improving the interfacial bonding strength of composites.
基金funded by National Natural Science Foundation of China(No.21002090)the National Key Technologies R&D Program(2011BAE06B03-01)
文摘5-（4-Cyclopropyl-5-（（3-fluorobenzyl）sulfonyl）-4H-1,2,4-triazol-3-yl）-4-methyl-1,2,3-thiadiazole was synthesized and recrystallized from Et OH. The compound was characterized by ^1H NMR,MS,elemental analysis and X-ray diffraction. The structure-active relationship and the antifungal activity based on density functional theory calculation（DFT） and antifungal activities were investigated. The compound crystallizes in the monoclinic space group P121/n1 with a = 8.929（3）,b=12.715（4）,c=15.161（5） A°,β = 106.142（3）o,V = 1653.3（9） A°3,Z = 4 and R = 0.0393 for 3930 observed reflections with I 〉 2σ（I）. Theoretical calculation of the title compound was carried out with B3LYP/6-31G（d,p）. The full geometry optimization was carried out using the 6-31G（d,p） basis set.The frontier orbital energy and atomic net charges were discussed. The observed results of the compound have been compared with theoretical results and the experimental data show good agreement with the calculated values. The compound exhibits good antifungal activity.
基金supported by the National Key Projects(No.00402040103)Youth Innovation Research Team of Sichuan for Carbon Nanomaterials(No.2011JTD0017)
文摘Tetraiodo-4,4＇-bi-l,2,4-triazole （1） was synthesized from a reaction of iodine monochloride witb 4,4＇ bi- 1,2,4-triazole （2）, which was prepared by a transamination reaction between 4-amine-1,2,4-triazole and N,N-dimethylformamide azine dihydrochloride （3） obtained via a Vilsmeier reaction. The title compound was extensively characterized by melting point, elemental analysis, 1R, HRMS and single crystal X-ray diffraction. The single crystal X-ray structural analysis reveals that compound 1 exhibits a stable conformation with the two triazole rings being perpendicular to minimize three-dimensional steric hindrance and stacking through aromatic zr. analysis from TGA and DSC indicates that resnectivelv. Jr packing interactions between molecules. The therma compound I decomposes at 275.40 ℃ and 338.35 C
基金Supported by the National Natural Science Foundation of China(Nos.21263019 and 51364038)
文摘A new coordination compound Zn（2,4＇-bpt）2（H2O）（1） based on the versatile ligand 2,4＇-Hbpt（2,4？-Hbpt = 3-（2-pyridyl）-5-（4-pyridyl）-1H-1,2,4-triazole） was prepared by hydrothermal reactions. The structure of complex 1 has been characterized by X-ray single-crystal diffraction, elemental analysis, X-ray powder diffraction, IR spectrum analysis and thermogravimetric analysis. Single-crystal X-ray diffraction analysis indicates that the complex belongs to monoclinic system, space group C2/c with a = 23.877（3）, b = 0.7483（9）, c = 1.2492（2） A, b = 92.681（2）°, V = 2230.6（4） A^3, Z = 4, Dc = 1.572 g/cm^3, m = 1.143 mm^-1, Mr = 527.85 and F（000） = 1080. The final R = 0.0581 and wR = 0.0898 with I 〉 2s（I）. 1 is a 0D motif which is connected by hydrogen bonds to form a corrugated 1D pattern. In addition, 1 shows strong photoluminescent emissions in the solid state at room temperature which can be used as potential optical materials. Theoretical calculations based on density functional theory（DFT） were employed in order to explicate the stability and chemical reactivity of 2,4＇-Hbpt with different conformations. The results indicated that conformation I is more stable and prior to coordination in the reactions.
基金Supported by the National Natural Science Foundation of China(No.21361011 and 21101081)Science Founds of State key Laboratory of Structural Chemistry(20130011)
文摘A three-dimensional（3D） coordination polymer,[Cd（SC）（DPPD）]_n（1,H_2SC = succinic acid and DPPD = 3,6-di（4-pyridyl）pyridazine）,has been synthesized by the solvothermal reaction of Cd（NO_3）_2·4H_2O with H_2 SC and DPPD at 120 ℃ in DMF solvent. Compound 1 crystallizes in the monoclinic system,space group P2_1/c,with a = 10.7993（4）,b = 11.7705（3）,c = 13.5336（6） A,V = 1678.89（11） A^3,Z = 4,C18H14N4O_4 Cd,M_r = 462.73,D_c = 1.831 g/cm^3,μ = 1.335 mm^（-1）,F（000） = 920.0,the final R = 0.0500 and wR = 0.1567 for 3714 observed reflections with I 〉 2s（I）. In compound 1,the Cd（Ⅱ） ions are linked by the SC^2– ligands to give a two-dimensional（2D） undulating sheet based on the centrosymmetric dinuclear Cd_2（COO）_2 units. The 2D sheets are further connected by the DPPD ligands to produce a 3D structure,which is a 6-connected（4^4·6·^10·8） topological network based on the dinuclear Cd_2（COO）_2 node. Compound 1 exhibits a photoluminescent emission with a maximum at 540 nm upon excitation at 460 nm.
基金This work was supported by the Natural Science Foundation of Shandong Province (Y2002G11)
文摘Geometries, energies, and vibrational frequencies for two C4N12O4 isomers with pagodane- and isopagodane-like structures have been calculated at the B3LYP/6-31G＊ level.Isomers 1 and 2 are of D2h and D2d symmetry, respectively. Heats of formation for the two C4N12O4 isomers have been estimated in this paper, indicating they would be reasonable candidates for high energy density materials.
基金the Ministry of Higher Education of Malaysia and Universiti Kebangsaan Malaysia for the research grant DIP-2014-016 and FRGS/1/2013/ST01/UKM/03/4the Ministry of Higher Education of Libya for the scholarship
文摘N-4-（bromobutanoyl）-N＇-（o-, m- and p-tolyl）thioureas 3a, 3b and 3c respectively, were synthesized by the reaction of 4-bromobutanoylisothiocyanate with p-, m- and o-toludine. The products were characterized by IR, and NMR spectroscopic techniques. The two carbonoylthiourea isomers N-（4-bromobutanoyl）-N＇-（3-methylphenyl）thiourea （3b） and N-（4-bromobutanoyl）-N＇-（4- methylphenyl）thiourea （3c） were obtained in crystalline form by recrystallization from DMSO. X- ray crystallographic studies showed that both compounds 3b and 3c crystallize in triclinic system with space group ofPi. The molecules adopt trans-cis configuration with respect to the positions of 4-bromobutanoyl and tolyl groups respectively, against the thiono C=S bond across their C-N bonds The configuration is attributed by the intrahydrogen bond between the carbonyl oxygen and amide hydrogen atoms. Both crystal structures are stabilized by N-H…S intermolecular hydrogen bonds to form dimers and arranged along the b axis.
基金Supported by the Natural Science Foundation of Ningxia(No.NZ15006)the Research Project of Ningxia Colleges and Universities(No.NGY2017004)
文摘The coordination polymer [Zn1.5（2,2？,4？？-tpt）（tpa）2]n （2,2？,4？？-tpt = 3,4-bis（2- pyridyl）-5-（4-pyridyl）-1,2,4-triazole, H2tpa = terephthalic acid） has been obtained by solution evaporation method and characterized by elemental analysis, IR, TG and single-crystal X-ray diffraction. The title compound crystallizes in the triclinic system, space group P , with a = 10.331（3）, b = 10.596（1）, c = 14.966（3） ？, β = 99.029（0）o, V = 1448.86（6） ？3, Z = 2, Dc = 1.668 g/cm3, μ = 1.320 mm-1, F（000） = 740, R = 0.0359 and wR = 0.0841 with I 〉 2σ（I））. In this polymer, the asymmetric unit contains two crystallographically independent Zn（II） ions in different coordination environments. Zn（1） ion is five-coordinated, forming a distorted tetragonal pyramidal geometry, while the Zn（2） ion is six-coordinated to get a distorted octahedral geometry. Each Zn（II） ion is linked by 2,2？,4？？-tpt and H2tpa ligands, forming an infinite 2D structure. The existence of O（8）–H（8）？？？O（2） hydrogen bonding interactions leads the 2D chains to generate a 3D structure. In addition, 1 shows strong photoluminescent emissions in the solid state at room temperature, so it can be used as potential optical materials.
文摘The structure around Ti^(4+) in Bao-SiO_2 -B_2O_3-TiO_2 had been studied by X-ray fluorescence spectra. The results show that the Ti^(4+) mainly exists in the [TiO_4] and enters the network of [SiO_4]. [TiO_4] has the tendency to change to [TiO_6] with the increase of TiO_2 con-tent. When the TiO_2 content increases to about 20mol% the tendency reaches its maximum.
基金financially supported by the Department of Education of Liaoning Province of China
文摘Micro-nano structured Li Fe（1-x）MnxPO4/C（0≤x≤0.05）cathodes were prepared by spray drying,followed by calcination at 700°C.The spherical Li Fe（1-x）MnxPO4/C（0≤x≤0.05）particles with the size of 0.5 to5.0μm are composed of lots of nanoparticles of 20 to 30 nm,and have the well-developed interconnected pore structure.In contrast,when Mn doping content is 3 mol%（x=0.03）,the Li Fe（0.97）Mn（0.03）PO4/C demonstrates maximum specific surface area of 31.30 m^2/g,more uniform pore size and relatively better electrochemical performance.The initial discharge capacities are 161.59,157.04 and 153.13 m Ah/g at a discharge rate of 0.2,0.5 and 1 C,respectively.Meanwhile,the discharge capacity retentions are～100%after 120 cycles.The improved electrochemical performance should be attributed to higher specific surface,smaller polarization voltage,and a high Li~＋diffusion rate due to the micro-nano porous structure and lattice expansion produced by Mn doping.
基金financially supported by the National Natural Science Foundation of China (No.21172190)the Priority Academic Program Development of Jiangsu Higher Education Institutions
文摘The functionalized calix[4]pyrrole meso-substituted Schiff bases were conveniently prepared by four- step synthetic route. Furthermore, the nickel and copper complexes of calix[4]pyrrole meso-substituted Schiff base with 1：2 stoichiometry were obtained. The crystal structures of the calix[4]pyrroles and their metal complexes were determined by X-ray diffraction.
文摘In our previous work,we found a new method by chance for the synthesis of thiazole derivatives with diversified substitutes on 2-and 5-positions of the thiazole scaffold which was published in Chinese Chemical Letters[2014,Vol.25 p.411].The structures were identified by ~1H NMR,^（13）C NMR and HRMS as 2-alkoxy-4-amino-Narylthiazole-5-carboxamides.
文摘Ta_4(Te_2)_4Te_4I,Mr=2381.90,Monoclinic,C2/c,a=21.987(2),b=6.153(2),c= 19.936(3),β=122.42(14),V=2276.7 ~3,z=4,Dm=6.8(5)g/cm^3,Dc=6.95g/cm^3,λ(Mok)= 0.71073,μ=354.0cm^(-1),F(000)=3876,T=296(1)k,R=5.3%,Rw=6.8%,for 1118 unique observed reflections(1>3σ(Ⅰ)).The structure is composed of [Ta_4(Te_2)_4Te_4I]_∞~ chains,which are formed by the four-nuclear butterfly cluster units "Ta_4(Te_2)_4Te_4" with the Ⅰ atoms as the bridging atoms between different cluster units.
