Investigation of the structural, electronic and mechanical properties of CaO–SiO_(2) compound particles in steel based on density functional theory

CaO–SiO_(2)compounds compromise one of the most common series of oxide particles in liquid steels, which could significantly affect the service performance of the steels as crack initiation sites. However, the structural, electronic, and mechanical properties of the compounds in CaO–SiO_(2)system are still not fully clarified due to the difficulties in the experiments. In this study, a thorough investigation of these properties of CaO–SiO_(2)compound particles in steels was conducted based on first-principles density functional theory. Corresponding phases were determined by thermodynamic calculation, including gamma dicalcium silicate(γ-C2S), alpha-prime(L) dicalcium silicate(αL′-C2S), alpha-prime(H) dicalcium silicate(αH′-C2S), alpha dicalcium silicate(α-C2S), rankinite(C3S2), hatrurite(C3S), wollastonite(CS), and pseudowollastonite(Ps-CS). The results showed that the calculated crystal structures of the eight phases agree well with the experimental results. All the eight phases are stable according to the calculated formation energies, and γ-C2S is the most stable. O atom contributes the most to the reactivity of these phases. The Young’s modulus of the eight phases is in the range of 100.63–132.04 GPa. Poisson’s ratio is in the range of0.249–0.281. This study provided further understanding concerning the CaO–SiO_(2)compound particles in steels and fulfilled the corresponding property database, paving the way for inclusion engineering and design in terms of fracture-resistant steels.

Impacts of Changes in Structure of Rural Land Property Rights on Agricultural Performance

In the reform process of the rural land property rights system,the incentive mechanism of the rural land property rights system has a crucial impact on the production activities of rural economic entities.Due to the different rights structures of the property rights system in different social and economic development stages,the land rights and interests enjoyed by rural economic subjects are different,and the degree of incentives for farmers is also different.This difference in incentives affects farmers investment in agricultural production factors,which in turn affects agricultural performance.This paper analyzes the incentive impacts of the structure of rural land property rights on the changes of farmers land rights and agricultural performance since the founding of the People s Republic of China,in order to further deepen the reform of the land system,protect the rights and interests of farmers,promote the modernization of agriculture and rural areas,and explore the realization form and operation mechanism of the rural collective land system in the new era.

Effect of KOH treatment on structural and photovoltaic properties of ZnO nanorod arrays

ZnO nanorod arrays （NRs） were synthesized on the fluorine-doped SnO2 transparent conductive glass （FTO） by a simple chemical bath deposition （CBD） method combined with alkali-etched method in potassium hydroxide （KOH） solution. X-ray diffraction （XRD）, scanning electron microscopy （SEM） and current-voltage （I-V） curve were used to characterize the structure, morphologies and optoelectronic properties. The results demonstrated that ZnO NRs had wurtzite structures, the morphologies and photovoltaic properties of ZnO NRs were closely related to the concentration of KOH and etching time, well-aligned and uniformly distributed ZnO NRs were obtained after etching with 0.1 mol/L KOH for 1 h. ZnO NRs treated by KOH had been proved to have superior photovoltaic properties compared with high density ZnO NRs. When using ZnO NRs etched with 0.1 mol/L KOH for 1 h as the anode of solar cell, the conversion efficiency, short circuit current and open circuit voltage, compared with the unetched ZnO NRs, increased by 0.71%, 2.79 mA and 0.03 V, respectively.

Molecular Dynamics Simulations of Silica Nanotube： Structural and Vibrational Properties Under Different Temperatures

Four-, six-, and eight-membered ring silica nanotubes at temperatures from 300 K to 1600 K are relaxed by classical molecular dynamics simulations with three potential models. The simulation results indicate that the stability of the end rings of the three silica nanotubes gradually decreases with increase in temperature. The validity of the vibrational features of silica nanotubes is shown by the vibrational density of states. Infrared spectra on the silica nanotubes under different temperatures are investigated. A detailed assignment of each spectral peak to the corresponding vibrational mode of the three nanotubes has been addressed. The results are in good agreement with the other theoretical and experimental

Effects of Different Drying Methods on the Functional and Structural Properties of Dietary Fiber from Peanut Shell

[Objectives] This study was conducted to investigate the drying methods,functional and structure properties of dietary fiber( DF) from peanut shells.[Methods]Peanut shells were used as a raw material to prepare peanut shell dietary fiber( DF) by hot air drying( HA) and vacuum freeze drying( VF),respectively,and their functional and structural characteristics were compared in detail. [Results]The solubility,water holding capacity,oil holding capacity and swelling capacity of HA-DF and VF-DF were 2. 15 %,7. 63 g/g,7. 73 g/g,10. 35 ml/g and 3. 85 %,14. 98 g/g,15. 25 g/g,15. 85 ml/g,respectively. The total phenol contents were 2. 623 and 5. 173 mg GAE/g,respectively. The IC(50) values of ·OH,O2^-· and DPPH free radicals were 4. 16 and 4. 09 mg/ml,7. 90 and 3. 32 mg/ml,and 3. 19 and 3. 09 mg/ml,respectively. The molecular weight of VF-DF was smaller,and it had narrow molecular weight distribution and denser particles. Electron microscopy showed that VF-DF had a porous network like honeycomb and swelled structure. [Conclusions]This study can provide a theoretical basis for the functional modification and comprehensive utilization of peanut shell dietary fiber.

Structure,electronic,and nonlinear optical properties of superalkaline M_(3)O(M=Li,Na)doped cyclo[18]carbon

Cyclo[18]carbon has received considerable attention thanks to its novel geometric configuration and special electronic structure.Superalkalis have low ionization energy.Doping a superalkali in cyclo[18]carbon is an effective method to improve the optical properties of the system because considerable electron transfer occurs.In this paper,the geometry,bonding properties,electronic structure,absorption spectrum,and nonlinear optical(NLO)properties of superalkaline M_(3)O(M=Li,Na)-doped cyclo[18]carbon were studied by using density functional theory.M_(3)O and the C_(18) rings are not coplanar.The C_(18) ring still exhibits alternating long and short bonds.The charge transfer between M_(3)O and C_(18) forms stable[M_(3)O]+[C_(18)]-ionic complexes.C_(18)M_(3)O(M=Li,Na)shows striking optical nonlinearity,i.e.,their first-and second-order hyperpolarizability(βvec andγ||)increase considerably atλ=1907 nm and 1460 nm.

A systematic review of rigid-flexible composite pavement

Rigid-flexible composite pavement has gained significant popularity in recent decades.This paper provides a comprehensive review of the research progress concerning rigid-flexible composite pavement,aiming to promote its application and address key issues while identifying future directions.The design theory and methodology of rigid-flexible composite pavement are discussed,followed by a description of its structural and mechanical behavior characteristics.The load stress,temperature stress,and their interactive effects between the asphalt layer and the rigid base were analyzed.It is clarified that the asphalt layer serves a dual role as both a“functional layer”and a“structural layer”.Typical distresses of rigid-flexible composite pavement,which primarily occur in the asphalt layer,were discussed.These distresses include reflective cracking,top-down cracking,rutting,and compressive-shear failure.Generally,the integrity of the rigid base and the interlaminar bonding conditions significantly impact the performance and distress of the asphalt layer.The technology for enhancing the performance of rigid-flexible composite pavement is summarized in three aspects:asphalt layer properties,rigid base integrity,and interlaminar bonding condition.The study concludes that developing high-performance pavement materials based on their structural behaviors is an effective approach to improve the performance and durability of rigid-flexible composite pavement.The integrated design of structure and materials represents the future direction of road design.

Unusual structural properties of polymers confined in a nanocylinder

Structural properties of polymers confined in nanocylinders are investigated by Monte Carlo simulation, which is successfully used to consider the conformational property of constrained polymers. The conformational properties of the polymers close to the walls exhibit different features. The density profiles of polymers are enhanced near the wall of the nanocylinder, which shows that the packing densities differ near the wall and far from the wall. The highest densities near the wall of the nanocylinder decrease with increasing radius of the nanocylinder. Furthermore, the density excess is not only near the wall of the nanocylinder, but also shifts to the center of the nanocylinder at lower temperatures. The radius of gyration and the bond length of polymers in the nanocylinder show that the polymer chains tend to extend along the axis of the nanocylinder in highly confined nanocylinder and contract at lower temperature. Our results are very helpful in understanding the packing induced physical behaviors of polymers in nanocylinders, such as glass transition, crystallization,etc.

Effects of N_2 Pressure on the Structural and Electrical Properties of TiN Films Deposited by Laser Molecular Beam Epitaxy

Titanium nitride （TiN） films were deposited on Si（100） substrates by laser molecular beam epitaxy（LMBE）,and their properties of structure and resistivity with varying N2 pressure were investigated.The results showed that atomically flat TiN films with layer-by-layer growth mode were successfully grown on Si（100） substrates,and （200） was the preferred orientation.With the increasing of N2 pressure,the N/Ti ratio gradually increased and the diffraction peak progressively shifted towards lower diffraction angle.At pressure of 0.1 Pa,stoichiometric TiN film was formed which exhibited the characteristic diffraction angle of （200） plane.All films showed high reflectance to infrared spectrum and the films with overstoichiometry and understoichiometry had a higher resistivity owing to the surface particles and lattice distortion,while the stoichiometric TiN film depicted the minimum resistivity,around 19 μΩ·cm.

STRUCTURAL PROPERTIES INVESTIGATION ON MICROCRYSTALLINE SILICON FILMS DEPOSITED WITH VHF-PECVD TECHNIQUE

Raman scattering spectroscopy and scanning electron microscopy (SEM) techniques were used to determine the structural properties of two typical series of microc rystalline silicon (μc-Si:H) films deposited at different VHF plasma power and different working gas pressure by very high frequency plasma enhanced chemical v apor deposition (VHF-PECVD) technique. Raman spectra measurements show that both crystalline volume fraction Xc and average grain size d of μc-Si : H films ar e strongly affected by the two deposition conditions and are more sensitive to w orking gas pressure than VHF plasma power. SEM characterizations have further co nfirmed that VHF plasma power and working gas pressure could clearly enhance the surface roughness of μc-Si : H films ascribing to polymerization reactions, w hich is also more sensitive to working gas pressure than VHF plasma power.

EFFECTS OF ALENDRONATE ON STRUCTURAL PROPERTIES OF TRABECULAR BONE IN DOGS

Objective. To evaluate the effects of alendronate on the structural properties of trabecular bone.Methods. Alendronate was administered at a daily p. o. dose of 0. 5 mg/kg over a 12-week period in hound dogs (n = 8 for both the control and treated group), and the structural indices of the lumbar vertebral (LI and L2) trabecular bone were assessed directly from 3-D images.Results. Treatment with alendronate increased bone volume fraction by 9. 5% and 7. 7% in L1 and L2 respectively. Trabecular thickness significantly increased after alendronate treatment, whereas trabecular separation remained constant. The degree of anisotropy for the alendronate - treated group was decreased compared with that of the control group. Bone surface to volume ratio declined significantly in the alendronate-reated group, whereas alendronate induced a higher bone surface density.Conclusion. Alendronate increased the structural properties of canine trabecular bone after short-term treatment at a dose of 0. 5 mg · kg-1·day-1.

Effect of Cadmium Substitution on Structural and Magnetic Properties of Nano Sized Nickel Ferrite

The structure and crystal phase of the nanocrystalline powders of Ni1-xCdxFe2O4（0≤x≤0.5） mixed ferrite, synthesized by wet chemical co-precipitation method, were characterized by X-ray diffraction. Results showed that the lattice parameter increased with increasing Cd concentration. Microstructure was studied by scanning electron microscopy. TG/DTA studies were carried out on co-precipitated sulphate complexes. These studies revealed the low ferritization temperature （650 ℃） of the ferrite system synthesized by presently adopted route of synthesis and occurrence of simultaneous decomposition and ferritization processes. Further studies by infrared spectroscopy were also conducted. Moreover, magnetic properties of the prepared nanoparticles were studied by magnetization and a.c. susceptibility measurements. The response of prepared Ni1-xCdxFe2O4 mixed ferrites to magnetic field was investigated. Results show that, magnetic susceptibility, Curie temperature, and effective magnetic moment decreased as the Cd content increases.

Effect of Root Architecture on Structural Stability and Erodibility of Topsoils during Concentrated Flow in Hilly Loess Plateau

Traditional vegetation techniques for the control of concentrated flow erosion are widely recognized, whereas only a few studies have experimentally investigated the impacts of belowground roots on the erodibility of topsoils in semi-arid areas. To quantify the effects of root architectures on soil erodibility and its relevant structural properties, simulated flow experiments were conducted at six-week intervals from 18 July to 20 October in 2012 in the hilly Loess Plateau. Five treatments were: 1) bare(control), 2) purple alfalfa(Medicago sativa), representing tap roots(T), 3) switchgrass(Panicum virgatum), representing fibrous roots(F), 4) purple alfalfa and switchgrass, representing both tap and fibrous roots(T + F), and 5) natural recovery(N). For each treatment, soil structural properties and root characteristics were measured at an interval of six weeks. Soil anti-scouribility was calculated. Results showed that grass planting slightly reduced soil bulk density, but increased soil aggregate content by 19.1%, 10.6%, 28.5%, and 41.2% in the treatments T, F, T + F, and N, respectively. Soil shear strength(cohesion and angle of internal friction(φ)) significantly increased after the grass was planted. As roots grew, soil cohesion increased by 115.2%–135.5%, while soil disintegration rate decreased by 39.0%–58.1% in the 21 th week compared with the recorded value in the 9th week. Meanwhile, root density and root surface area density increased by 64.0%–104.7% and 75.9%–157.1%, respectively. No significant differences in soil anti-scouribility were observed between the treatments of T and F or of T + F and N, but the treatments of T + F and N performed more effectively than T or F treatment alone in retarding concentrated flow. Soil aggregation and root surface-area density explained the observed soil anti-scouribility during concentrated flow well for the different treatments. This result proved that the restoration of natural vegetation might be the most appropriate strategy in soil reinforcement in the hilly Loess Plateau.

Influence of oxygen gas content on the structural and optical properties of ZnO thin films deposited by RF magnetron sputtering at room temperature

Zinc oxide （ZnO） thin films were deposited on sapphire （0001） substrates at room temperature by radiofrequency （RF） magnetron sputtering at oxygen gas contents of 0%, 25%, 50% and 75%, respectively. The influence of oxygen gas content on the structural and optical properties of ZnO thin films was studied by a surface profile measuring system, X-ray diffraction analysis, atomic force microscopy, and UV spectro- photometry. It is found that the size of ZnO crystalline grains increases first and then decreases with the increase of oxygen gas content, and the maximum grain size locates at the 25% oxygen gas content. The crystalline quality and average optical transmittance （〉90%） in the visi- ble-light region of the ZnO film prepared at an oxygen gas content of 25% are better than those of ZnO films at the other contents. The obtained results can be attributed to the resputtefing by energetic oxygen anions in the growing process.

Synthesis, Structure and Luminescent Property of a 2D Cd(Ⅱ) Coordination Polymer Based on Mixed-ligands of 1,3-Bis(imidazol)propane and Pyridine-3,5-dicarboxylic Acid

A new Cd（Ⅱ） coordination polymer, namely, [Cd（1,3-bip）（3,5-pdc）]n （1,3-bip = 1,3-bis（imidazol）propane and 3,5-pdc = pyridine-3,5-dicarboxylic acid） has been synthesized under hydrothermal conditions. Compound 1 was characterized by infrared spectrum, elemental analysis, powder X-ray diffraction （PXRD） and single-crystal X-ray diffraction analysis. It crystallizes in monoclinic, space group P21/c with a = 1.40178（7）, b = 1.72502（12）, c = 1.41635（6） ran, β = 92.653（4）°, V = 3.4212（3） nm3, Z = 4, C16HIsCdNsO4, Mr = 453.73, Dc = 1.762 g/cm3, F（000） = 1808,μ = 1.310 mm1, R = 0.0899 and wR = 0.1945. In compound 1, each 3,5-pdc ligand links three Cd（lI） ions and each Cd（Ⅱ） attaches to bip ligands to form a complicated 2D double-layer structure. In addition, the thermal stability and luminescent property of 1 have been studied in the solid state at room temperature.

Structural Characterization and Octanol/water Partition Coefficients(LogP) Prediction for Oxygen-containing Organic Compounds

New descriptors were constructed and structures of some oxygen-containing organic compounds were parameterized. The multiple linear regression（MLR） and partial least squares regression（PLS） methods were employed to build two relationship models between the structures and octanol/water partition coefficients（LogP） of the compounds. The modeling correlation coefficients（R） were 0.976 and 0.922, and the ＂leave one out＂ cross validation correlation coefficients（R（CV）） were 0.973 and 0.909, respectively. The results showed that the structural descriptors could well characterize the molecular structures of the compounds; the stability and predictive power of the models were good.

Synthesis and measurement of structural and magnetic properties of K-doped LaCoO_3 perovskite materials

Polycrystalline La1-xKxCoO3 （0≤ x ≤ 0.2） rare earth cobaltates have been synthesized by a solution combustion method using glycine as a fuel. The synthesized ceramic materials were characterized by powder X-ray diffraction （XRD）, scanning electron microscopy （SEM）, Fourier transform infrared spectroscopy （FTIR）, and magnetic measurements and studied for physical properties, such as photoeatalytic activity. FTIR measurements in conjunction with XRD showed that phases beyond 10% K doping are accompanied by small amounts of impurities. Chemical titrations show the presence of Co^4＋ and account for the Co^3＋-Co^4＋ mixed-valency of the system. The parent LaCoO3 shows spin-glass transition at low temperatures, whereas doped samples show transition from spin-glass behavior to paramagnetic ordering on progressive doping of K. ＂Mixed-conductor＂ nature of these ceramics positions them as viable candidates for solid oxide fuel cell （SOFC） applications.

A Quantitative Structure Property Relationship for Prediction of Flash Point of Alkanes Using Molecular Connectivity Indices

Many structure-property/activity studies use graph theoretical indices, which are based on the topological properties of a molecule viewed as a graph. Since topological indices can be derived directly from the molecular structure without any experimental effort, they provide a simple and straightforward method for property prediction. In this work the flash point of alkanes was modeled by a set of molecular connectivity indices （Х）, modified molecular connectivity indices （ ^mХ^v ） and valance molecular connectivity indices （ ^mХ^v ）, with ^mХ^v calculated using the hydrogen perturbation. A stepwise Multiple Linear Regression （MLR） method was used to select the best indices. The predicted flash points are in good agreement with the experimental data, with the average absolute deviation 4.3 K.

Effects of （LiCe） co-substitution on the structural and electrical properties of CaBi2Nb209 ceramics

The piezoelectric, dielectric, and ferroelectric properties of the （LiCe） co-substituted calcium bismuth niobate （CaBi2Nb209, CBNO） are investigated. The piezoelectric properties of CBNO ceramics are significantly enhanced and the dielectric loss tan 5 decreased. This makes poling using （LiCe） co-substitution easier. The ceramics （where represents A-site Ca2＋ vacancies, possess a pure layered structure phase and no other phases can be found. The Cao.ss（LiCe）0.04[]0.04Bi2Nb209 ceramics possess optimal piezoelectric properties, with piezoelectric coefficient （d33） and Curie temperature （Tc） found to be 13.3 pC/N and 960 ℃ respectively. The dielectric and piezoelectric properties of the （LiCe） co-substituted CBNO ceramics exhibit very stable temperature behaviours. This demonstrates that the CBNO ceramics are a promising candidate for ultrahigh temperature applications.

Effects of Sr^(2+) substitution on the structural, dielectric, and piezoelectric properties of PZT-PMN ceramics

This study described the structural, dielectric, and piezoelectric behavior of Pb1-xSrx[（Zr0.52Ti0.48）0.95（Mn1/3Nb2/3）0.05]O3 ceramics （PSZT-PMN, x=0, 0.025, 0.050, and 0.075）, prepared by a semi-wet route. X-ray diffraction, dielectric, and piezoelectric investigations were carried out to analyze the crystal structure. The relative dielectric constant and dielectric loss were both calculated as the functions of temperature. The room-temperature dielectric constant reaches a maximum for a Sr2＋-modified PZT-PMN ceramic with an x value of 0.050, which corresponds to the morphotropic phase boundary （MPB）. Raman spectroscopy studies also confirm the existence of this MPB for x=0.050. The piezoelectric strain coefficients （d33） value shows a maximum response for this composition. In addition, the phase transition temperature decreases significantly when the Sr2＋concentration increases in the PZT-PMN ceramics.