The bare LiFePO4 and LiFePO4/C composites with network structure were prepared by solid-state reaction. The crystalline structures, morphologies and specific surface areas of the materials were investigated by X-ray d...The bare LiFePO4 and LiFePO4/C composites with network structure were prepared by solid-state reaction. The crystalline structures, morphologies and specific surface areas of the materials were investigated by X-ray diffractometry(XRD), scanning electron microscopy(SEM) and multi-point brunauer emmett and teller(BET) method. The results show that the LiFePO4/C composite with the best network structure is obtained by adding 10% phenolic resin carbon. Its electronic conductivity increases to 2.86×10-2 S/cm. It possesses the highest specific surface area of 115.65 m2/g, which exhibits the highest discharge specific capacity of 164.33 mA·h/g at C/10 rate and 149.12 mA·h/g at 1 C rate. The discharge capacity is completely recovered when C/10 rate is applied again.展开更多
Protein Secondary Structure Prediction (PSSP) is considered as one of the major challenging tasks in bioinformatics, so many solutions have been proposed to solve that problem via trying to achieve more accurate predi...Protein Secondary Structure Prediction (PSSP) is considered as one of the major challenging tasks in bioinformatics, so many solutions have been proposed to solve that problem via trying to achieve more accurate prediction results. The goal of this paper is to develop and implement an intelligent based system to predict secondary structure of a protein from its primary amino acid sequence by using five models of Neural Network (NN). These models are Feed Forward Neural Network (FNN), Learning Vector Quantization (LVQ), Probabilistic Neural Network (PNN), Convolutional Neural Network (CNN), and CNN Fine Tuning for PSSP. To evaluate our approaches two datasets have been used. The first one contains 114 protein samples, and the second one contains 1845 protein samples.展开更多
The samples of the C-S-H series were synthesized by hydrothermal reaction of fumed silica, CaO and deionized water at initial C/S ratios between 1.0-1.7. Phase composition and structural and morphology characteristics...The samples of the C-S-H series were synthesized by hydrothermal reaction of fumed silica, CaO and deionized water at initial C/S ratios between 1.0-1.7. Phase composition and structural and morphology characteristics of C-S-H samples were analyzed by XRD, IR and SEM. The experimental results showed that the d-spacing of (002), (110) and (020) decreased, the d-spacing of (200) increased, and the d-spacing of (310) varied randomly, the polymerization of silica tetrahedra of C-S-H decreased, and morphology of C-S-H samples varied from sheet shapes to long reticular fibers as C/S ratio increased.展开更多
According to specifications for Welding Procedure Qualification of ASME IX Section and Chinese code, JB 4708 2000, a software package for managing welding documents has been rebuilt. Consequently, the new software pa...According to specifications for Welding Procedure Qualification of ASME IX Section and Chinese code, JB 4708 2000, a software package for managing welding documents has been rebuilt. Consequently, the new software package can be used in a Limited Area Network (LAN) with 4 different levels of authorities for different users. Therefore, the welding documents, including DWPS (Design for Welding Procedure Specifications), PQRs (Procedure Qualification Records) and WPS (Welding Procedure Specifications) can be shared within a company. At the same time, the system provides users various functions such as browsing, copying, editing, searching and printing records, and helps users to make decision of whether a new PQR test is necessary or not according to the codes above as well. Furthermore, super users can also browse the history of record modification and retrieve the records when needed.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
The effects of polyaerylamide (PAM) and polyvinyl alcohol (PVA) on morphology and structure of calcium silica~ hydrate with C/S 1.0-1.7 prepared via precipitation in solution were investigated by XRD, FT-IR and TE...The effects of polyaerylamide (PAM) and polyvinyl alcohol (PVA) on morphology and structure of calcium silica~ hydrate with C/S 1.0-1.7 prepared via precipitation in solution were investigated by XRD, FT-IR and TEM techniques. The results show that incorporation of the polymers decreased the order degree, increased the interlayer spacing and disturbed the layered stacking of C-S-H. Interlayer spacing expansion depended on C/S ratios and type of polymer. Interlayer spacing expansion had a minimum at C/S 1.0 and a maximum at C/S 1.3 and 1.5. Interlayer spacing expansion of PAM was bigger than that of PVA with the same C/S. C-S-H added with PVA mainly exhibited foil-like and fibrillar morphology. The fibrils were of variable length from a few tens of nanometers to a few hundreds of nanometers. Fibrils or foils seemed to be longer in the presence of PVA.展开更多
Impurity formation energy, electronic structure, and photocatalytic properties of C-, N-, or S-doped BiOCl are investigated by density-functional theory plus U calculations(DFT + U). Results show that the doping effec...Impurity formation energy, electronic structure, and photocatalytic properties of C-, N-, or S-doped BiOCl are investigated by density-functional theory plus U calculations(DFT + U). Results show that the doping effect of S is better than that of C or N on the tunable photocatalytic activities of BiOCl. At low concentration, S-doped BiOCl systems are the most stable under Bi-rich growth conditions because of their lower impurity-formation energy. Compared with the electronic structures of S-doped BiOCl, C-or N-doped BiOCl have relatively deeper impurity energy levels appearing in their band gap(except Bi_(36)O_(35)NCl_(36)), which may act as photogenerated carrier-recombination centers and reduce photocatalytic activity. At high concentration, S is substituted on the O lattice site system, whereas some S 3p states mix with the valence band; this mixture leads to an obvious band-gap decrease and continuum-state formation above the valence-band edge of BiOCl. Such activity is advantageous to photochemical catalysis response. Compared with pure Bi OCl and a low-concentration S-doped system, a high-concentration S-doped system shows an obvious redshift on the absorption edge and has better photocatalytic O_2 evolution performance.展开更多
(PPh_3)_2Ni(i-mnt),(i-mnt=S_2C=C(CN)_2),Mr=613.43,monoclinic,Pn,a=9.167(3),b=10.872(3), c=18.209(7) ,β=101.46(3)°,V=1779(1) ,Z=2,Dc=1.15 g/cm^3,λ(Moka)=0.71069 ,μ=7.67 cm^(-1), F(000)=648,T=296K,final R=0.060,...(PPh_3)_2Ni(i-mnt),(i-mnt=S_2C=C(CN)_2),Mr=613.43,monoclinic,Pn,a=9.167(3),b=10.872(3), c=18.209(7) ,β=101.46(3)°,V=1779(1) ,Z=2,Dc=1.15 g/cm^3,λ(Moka)=0.71069 ,μ=7.67 cm^(-1), F(000)=648,T=296K,final R=0.060,Rw=0.073 for 1909 observed reflections with Ⅰ≥3σ(Ⅰ).The complex adopts a square planar geometry as its coordination unit,the mean Ni-S and Ni-P distances are 2.216 and 2.221 ,respectivety.展开更多
In the paper, dicalcium silicate (C2S) was modified to obtain higher performance, and the solutionizing pattern of BaSO4 in cement clinker was analyzed theoretically. According to experimental results, solutionizing o...In the paper, dicalcium silicate (C2S) was modified to obtain higher performance, and the solutionizing pattern of BaSO4 in cement clinker was analyzed theoretically. According to experimental results, solutionizing of BaSO4in cement clinker improved crystal plane distance of C2S as well as the relations of coordination. The performance tests show that the strength of C2S modified by BaSO4 changes and the reactivity of C2S increases significantly.展开更多
(CH_3C_5H_4)Zr(S_2CNBz_2)_3, Mr=987.55, space group P1, a=13.002(4), b=13.659(3), c=29.685(8); α=100.72(2)~o,β=97.23(2)~o, γ=105.36(2)~o; V=4909(2)~3, Z=4, Dc=1.34gcm^(-3), Mo-K(λ=0.71073A) radiation, μ=5.0cm^(-1...(CH_3C_5H_4)Zr(S_2CNBz_2)_3, Mr=987.55, space group P1, a=13.002(4), b=13.659(3), c=29.685(8); α=100.72(2)~o,β=97.23(2)~o, γ=105.36(2)~o; V=4909(2)~3, Z=4, Dc=1.34gcm^(-3), Mo-K(λ=0.71073A) radiation, μ=5.0cm^(-1), R=0.069, Rw=0.078 for 6100 reflections. The title complex has pentagonal bipyramid configuration in which the zirconium atom is coordinated by one CH_3C_5H_4 group and three bidentate dibenzyldithiocarbamate ligands.展开更多
Cp;ZrCl(S;CNBz;) is a five-coordinate bent zirconocene in which the dibenzyldithiocarbamate is a bidentate ligand (Zr-Cl 2.549(1)A; Zr-C 2.489-2.533; Zr-S 2.667(1), 2.734(1); Zr-Cl-S1 137.6(1);; Zr-Cl-S2 73....Cp;ZrCl(S;CNBz;) is a five-coordinate bent zirconocene in which the dibenzyldithiocarbamate is a bidentate ligand (Zr-Cl 2.549(1)A; Zr-C 2.489-2.533; Zr-S 2.667(1), 2.734(1); Zr-Cl-S1 137.6(1);; Zr-Cl-S2 73.3(1);).展开更多
The compound phenol,2-[4(S)-4,5-dihydro-4-phenyl-2-ozazolinyl(1,C15H13NO2) was synthesized with a simple,one step method free of water and air.It was obtained in a moderate yield from the reaction of 2-hydroxybenz...The compound phenol,2-[4(S)-4,5-dihydro-4-phenyl-2-ozazolinyl(1,C15H13NO2) was synthesized with a simple,one step method free of water and air.It was obtained in a moderate yield from the reaction of 2-hydroxybenzonitrile with optically active amino alcohol in chloroben-zene under dry,anaerobic conditions.It belongs to the orthorhombic system,space group P212121 with a = 5.786(5),b = 10.730(5),c = 19.722(5),C15H13NO2,Mr = 239.26,V = 1224.4(12)3,Z = 4 and Dc = 1.298 mg/m3.The final R = 0.0324 for 1627 observed reflections with Ⅰ 〉 2σ(Ⅰ) and Rw = 0.0826 for all data.The structure of compound 1 was determined by X-ray diffraction,NMR and HRMS.展开更多
Focusing on the structural optimization of auxetic materials using data-driven methods,a back-propagation neural network(BPNN)based design framework is developed for petal-shaped auxetics using isogeometric analysis.A...Focusing on the structural optimization of auxetic materials using data-driven methods,a back-propagation neural network(BPNN)based design framework is developed for petal-shaped auxetics using isogeometric analysis.Adopting a NURBSbased parametric modelling scheme with a small number of design variables,the highly nonlinear relation between the input geometry variables and the effective material properties is obtained using BPNN-based fitting method,and demonstrated in this work to give high accuracy and efficiency.Such BPNN-based fitting functions also enable an easy analytical sensitivity analysis,in contrast to the generally complex procedures of typical shape and size sensitivity approaches.展开更多
基金Project(50672024) supported by the National Natural Science Foundation of ChinaProject(06FJ2006) supported by the Applied Basic Research of Hunan Province, China
文摘The bare LiFePO4 and LiFePO4/C composites with network structure were prepared by solid-state reaction. The crystalline structures, morphologies and specific surface areas of the materials were investigated by X-ray diffractometry(XRD), scanning electron microscopy(SEM) and multi-point brunauer emmett and teller(BET) method. The results show that the LiFePO4/C composite with the best network structure is obtained by adding 10% phenolic resin carbon. Its electronic conductivity increases to 2.86×10-2 S/cm. It possesses the highest specific surface area of 115.65 m2/g, which exhibits the highest discharge specific capacity of 164.33 mA·h/g at C/10 rate and 149.12 mA·h/g at 1 C rate. The discharge capacity is completely recovered when C/10 rate is applied again.
文摘Protein Secondary Structure Prediction (PSSP) is considered as one of the major challenging tasks in bioinformatics, so many solutions have been proposed to solve that problem via trying to achieve more accurate prediction results. The goal of this paper is to develop and implement an intelligent based system to predict secondary structure of a protein from its primary amino acid sequence by using five models of Neural Network (NN). These models are Feed Forward Neural Network (FNN), Learning Vector Quantization (LVQ), Probabilistic Neural Network (PNN), Convolutional Neural Network (CNN), and CNN Fine Tuning for PSSP. To evaluate our approaches two datasets have been used. The first one contains 114 protein samples, and the second one contains 1845 protein samples.
基金Funded by the National Basic Research Program of China (973 Program) (No. 2009CB623201)the National Natural Science Foundation of China (No.51072150)
文摘The samples of the C-S-H series were synthesized by hydrothermal reaction of fumed silica, CaO and deionized water at initial C/S ratios between 1.0-1.7. Phase composition and structural and morphology characteristics of C-S-H samples were analyzed by XRD, IR and SEM. The experimental results showed that the d-spacing of (002), (110) and (020) decreased, the d-spacing of (200) increased, and the d-spacing of (310) varied randomly, the polymerization of silica tetrahedra of C-S-H decreased, and morphology of C-S-H samples varied from sheet shapes to long reticular fibers as C/S ratio increased.
文摘According to specifications for Welding Procedure Qualification of ASME IX Section and Chinese code, JB 4708 2000, a software package for managing welding documents has been rebuilt. Consequently, the new software package can be used in a Limited Area Network (LAN) with 4 different levels of authorities for different users. Therefore, the welding documents, including DWPS (Design for Welding Procedure Specifications), PQRs (Procedure Qualification Records) and WPS (Welding Procedure Specifications) can be shared within a company. At the same time, the system provides users various functions such as browsing, copying, editing, searching and printing records, and helps users to make decision of whether a new PQR test is necessary or not according to the codes above as well. Furthermore, super users can also browse the history of record modification and retrieve the records when needed.
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Funded by National Natural Science Foundation of China(Nos51072150,51272193)Program for New Century Excellent Talents inUniversity(No.NCET-10-0660)the Fundamental Research Fundsfor the Central Universities(Nos.2012-Ia-010,2013-Ia-015)
文摘The effects of polyaerylamide (PAM) and polyvinyl alcohol (PVA) on morphology and structure of calcium silica~ hydrate with C/S 1.0-1.7 prepared via precipitation in solution were investigated by XRD, FT-IR and TEM techniques. The results show that incorporation of the polymers decreased the order degree, increased the interlayer spacing and disturbed the layered stacking of C-S-H. Interlayer spacing expansion depended on C/S ratios and type of polymer. Interlayer spacing expansion had a minimum at C/S 1.0 and a maximum at C/S 1.3 and 1.5. Interlayer spacing expansion of PAM was bigger than that of PVA with the same C/S. C-S-H added with PVA mainly exhibited foil-like and fibrillar morphology. The fibrils were of variable length from a few tens of nanometers to a few hundreds of nanometers. Fibrils or foils seemed to be longer in the presence of PVA.
基金This project was supported by the China Postdoctoral Science Foundation,Henan Postdoctoral Science Foundation,NCWU 2017 Annual Teaching Teacher Training Object ProjectKey Research Projects of Higher Education in Henan Province(18B150010)+1 种基金the Key Scientific Research Project of Henan Higher Education(No.17A520011)the Science and Technology Research Project of Henan Province(182102110029)
文摘Impurity formation energy, electronic structure, and photocatalytic properties of C-, N-, or S-doped BiOCl are investigated by density-functional theory plus U calculations(DFT + U). Results show that the doping effect of S is better than that of C or N on the tunable photocatalytic activities of BiOCl. At low concentration, S-doped BiOCl systems are the most stable under Bi-rich growth conditions because of their lower impurity-formation energy. Compared with the electronic structures of S-doped BiOCl, C-or N-doped BiOCl have relatively deeper impurity energy levels appearing in their band gap(except Bi_(36)O_(35)NCl_(36)), which may act as photogenerated carrier-recombination centers and reduce photocatalytic activity. At high concentration, S is substituted on the O lattice site system, whereas some S 3p states mix with the valence band; this mixture leads to an obvious band-gap decrease and continuum-state formation above the valence-band edge of BiOCl. Such activity is advantageous to photochemical catalysis response. Compared with pure Bi OCl and a low-concentration S-doped system, a high-concentration S-doped system shows an obvious redshift on the absorption edge and has better photocatalytic O_2 evolution performance.
文摘(PPh_3)_2Ni(i-mnt),(i-mnt=S_2C=C(CN)_2),Mr=613.43,monoclinic,Pn,a=9.167(3),b=10.872(3), c=18.209(7) ,β=101.46(3)°,V=1779(1) ,Z=2,Dc=1.15 g/cm^3,λ(Moka)=0.71069 ,μ=7.67 cm^(-1), F(000)=648,T=296K,final R=0.060,Rw=0.073 for 1909 observed reflections with Ⅰ≥3σ(Ⅰ).The complex adopts a square planar geometry as its coordination unit,the mean Ni-S and Ni-P distances are 2.216 and 2.221 ,respectivety.
文摘In the paper, dicalcium silicate (C2S) was modified to obtain higher performance, and the solutionizing pattern of BaSO4 in cement clinker was analyzed theoretically. According to experimental results, solutionizing of BaSO4in cement clinker improved crystal plane distance of C2S as well as the relations of coordination. The performance tests show that the strength of C2S modified by BaSO4 changes and the reactivity of C2S increases significantly.
文摘(CH_3C_5H_4)Zr(S_2CNBz_2)_3, Mr=987.55, space group P1, a=13.002(4), b=13.659(3), c=29.685(8); α=100.72(2)~o,β=97.23(2)~o, γ=105.36(2)~o; V=4909(2)~3, Z=4, Dc=1.34gcm^(-3), Mo-K(λ=0.71073A) radiation, μ=5.0cm^(-1), R=0.069, Rw=0.078 for 6100 reflections. The title complex has pentagonal bipyramid configuration in which the zirconium atom is coordinated by one CH_3C_5H_4 group and three bidentate dibenzyldithiocarbamate ligands.
文摘Cp;ZrCl(S;CNBz;) is a five-coordinate bent zirconocene in which the dibenzyldithiocarbamate is a bidentate ligand (Zr-Cl 2.549(1)A; Zr-C 2.489-2.533; Zr-S 2.667(1), 2.734(1); Zr-Cl-S1 137.6(1);; Zr-Cl-S2 73.3(1);).
文摘The compound phenol,2-[4(S)-4,5-dihydro-4-phenyl-2-ozazolinyl(1,C15H13NO2) was synthesized with a simple,one step method free of water and air.It was obtained in a moderate yield from the reaction of 2-hydroxybenzonitrile with optically active amino alcohol in chloroben-zene under dry,anaerobic conditions.It belongs to the orthorhombic system,space group P212121 with a = 5.786(5),b = 10.730(5),c = 19.722(5),C15H13NO2,Mr = 239.26,V = 1224.4(12)3,Z = 4 and Dc = 1.298 mg/m3.The final R = 0.0324 for 1627 observed reflections with Ⅰ 〉 2σ(Ⅰ) and Rw = 0.0826 for all data.The structure of compound 1 was determined by X-ray diffraction,NMR and HRMS.
基金National Natural Science Foundation of China(Grant Nos.51705158 and 51805174)the Fundamental Research Funds for the Central Universities(Grant Nos.2018MS45 and 2019MS059)。
文摘Focusing on the structural optimization of auxetic materials using data-driven methods,a back-propagation neural network(BPNN)based design framework is developed for petal-shaped auxetics using isogeometric analysis.Adopting a NURBSbased parametric modelling scheme with a small number of design variables,the highly nonlinear relation between the input geometry variables and the effective material properties is obtained using BPNN-based fitting method,and demonstrated in this work to give high accuracy and efficiency.Such BPNN-based fitting functions also enable an easy analytical sensitivity analysis,in contrast to the generally complex procedures of typical shape and size sensitivity approaches.