A General Representation of Geometrical Solution Model for Predicting Ternary Thermodynamic Properties

The existing geometrical solution models for predicting ternary thermodynamic properties from relevant binary ones have been analysed,and a general representation was proposed in an integral form on the bases of these models.

Hydrogen storage capabilities of the most stable isomers of Na_nB_m(m+n=6) clusters

The most stable isomers of NanBm （m ＋ n = 6） clusters and their hydrogen storage properties are investigated by means of density functional theory with a 6-311＋G（d） basis set. To study the hydrogen storage properties, all of the stable structures of NanBmHx （m ＋ n =6） clusters have been optimized. It shows that boron atoms of NanBm are separated from the other boron atoms, and form satellite BHx （x = 3, 4） clusters around the centre, which attach to the system by a bridging bond of a hydrogen atom or an Na atom. Compared with the hydrogen storage capabilities, the Na3B3 has the highest hydrogen storage capacity among NanBm clusters. The binding energies, interaction energies of hydrogen atom with NanBm clusters and second difference in energy of Na3B3Hx clusters have been calculated. The results show that the stability of the NanBmHx clusters present an odd-even oscillatory effect, as the number of H atoms increases.

A New Two-Parameter Heteromorphic Elliptic Equation: Properties and Applications

The ellipse and the superellipse are both planar closed curves with a double axis of symmetry. Here we show the isoconcentration contour of the simplified two-dimensional advection-diffusion equation from a stable line source in the center of a wide river. A new two-parameter heteromorphic elliptic equation with a single axis of symmetry is defined. The values of heights, at the point of the maximum width and that of the centroid of the heteromorphic ellipse, are derived through mathematical analysis. Taking the compression coefficient θ = b/a = 1 as the criterion, the shape classification of H-type, Standard-type and W-type for heteromorphic ellipse have been given. The area formula, the perimeter theorem, and the radius of curvature of heteromorphic ellipses, and the geometric properties of the rotating body are subsequently proposed. An illustrative analysis shows that the inner contour curve of a heteromorphic elliptic tunnel has obvious advantages over the multiple- arc splicing cross section. This work demonstrates that the heteromorphic ellipses have extensive prospects of application in all categories of tunnels, liquid transport tanks, aircraft and submarines, bridges, buildings, furniture, and crafts.

Geometric,stable and electronic properties of Au_(n-2)Y_2(n=3-8) clusters

Employing first-principles methods, based on the density function theory, and using the LANL2DZ basis sets, the ground-state geometric, the stable and the electronic properties of Aun-2Y2 clusters are investigated in this paper. Meanwhile, the differences in property among pure gold clusters, pure yttrium clusters, gold clusters doped with one yttrium atom, and gold clusters doped with two yttrium atoms are studied. We find that when gold clusters are doped by two yttrium atoms, the odd-even oscillatory behaviours of Aun-1Y and Aun disappear. The properties of Aun-2Y2 clusters are close to those of pure yttrium clusters.

First-Principles Calculation on Geometric,Electronic and Optical Properties of Fully Fluorinated Stanene:a Large-Gap Quantum Spin Hall Insulator

The searches for large-gap quantum spin Hall insulators are important for both practical and fundamental inter- ests. In this work, we present a theoretical observation of the two-dimensional fully fluorinated stanene （SnF） by means of density functional theory. Remarkably, a significant spin-orbit coupling is observed for the SnF monolayer in the valence band at the F point, with a considerable indirect band gap of 278 meV. The direct gap of the SnF monolayer is at the F point, which is slightly larger by as much as 381 meV. In addition, the elastic modulus of the SnF monolayer is about 20J/m^2, which is comparable with the in-plane stiffness of black phos- phorus monolayer along the x-direction （~28.94 J/m^2）. Finally, the optical properties of stanene, SnF monolayer and stanene/SnF bilayer are calculated, in which the stanene/SnF bilayer is supposed to be an attractive sunlight absorber.

Structures, stabilities, and electronic properties of F-doped Sin （n=1～12） clusters：Density functional theory investigation

The geometries, stabilities, and electronic properties of FSin （n=1～12） clusters are systematically investigated by using first-principles calculations based on the hybrid density-functional theory at the B3LYP/6-311G level. The geometries are found to undergo a structural change from two-dimensional to three-dimensional structure when the cluster size n equals 3. On the basis of the obtained lowest-energy geometries, the size dependencies of cluster properties, such as averaged binding energy, fragmentation energy, second-order energy difference, HOMO–LUMO （highest occupied molecular orbital–lowest unoccupied molecular orbital） gap and chemical hardness, are discussed. In addition, natural population analysis indicates that the F atom in the most stable FSin cluster is recorded as being negative and the charges always transfer from Si atoms to the F atom in the FSin clusters.

Design and Optimization of the Geometric Properties of a Crane Hook

Cranes are used in many industries to transport heavy loads from one position to another. These loads are fastened to a crane hook which makes it a critical aspect of the crane itself. The purpose of this study is to optimize the performance of the crane hook based on stress, geometry, and weight. A single load is considered and multiple cross sections—including square, circular, and trapezoidal—are analyzed. The analysis takes the form of theoretical calculations and finite element analysis through the use of SOLIDWORKS Simulation. The trapezoidal cross section is determined to be the most efficient and the weight and stress of this cross section are optimized by varying the cross sectional parameters.

Turning the V site in V@2D-BC_(3)N_(2)complex to high curvature state for efficient CO_(2)electroreduction to hydrocarbons

Hydrocarbons are promising products for CO_(2)electroreduction(CRR)while is impeded by the low selectivity.Turning the curvature of the active site is an effective strategy to change the adsorption properties and further regulate the product distribution and reactivity.Herein,we have designed a novel V single atom catalyst(SAC)based on rolled two-dimensional(2D)BC_(3)N_(2)substrate with different curvatures.The results have demonstrated that increased curvature can enhance the adsorption strength of CRR intermediates,which follows different mechanisms for systems with low and high curvature.This character eventually leads to the deviation away from the scaling line between Ead[CO]∼Ead[COOH]based on transition metals for V@2D-BC_(3)N_(2)systems.3-3 system is screened as the optimal candidate for hydrocarbons production due to the enhanced binding ability of adsorbates,which can increase the reactivity for hydrocarbons production and hinder the production of H2 and HCOOH simultaneously.

Impact of Pulsed Laser Parameters and Scanning Pattern on the Properties of Thin-Walled Parts Manufactured Using Laser Metal Deposition

The quality of parts manufactured using laser metal deposition(LMD),similar to other additive manufacturing methods,is influenced by processing parameters.Such parameters determine geometric stability,favorable microstructures,and good mechanical properties.This study aimed to investigate the effects of pulsed laser parameters(duty cycle and pulse frequency)and scanning patterns(unidirectional and bidirectional patterns)on the properties of parts fabricated using LMD.Results show that the properties of the LMD-fabricated parts are obviously influenced by pulsed laser parameters and scanning patterns.Using the unidirectional scanning pattern in both pulsed laser parameters enhances the properties of the thin-walled parts prepared using LMD.An increase in duty cycle can improve geometric stability,increase grain size,and reduce microhardness.Furthermore,the geometric stability does not vary considerably with the use of different frequencies,but the microstructure of fabricated parts shows various grain sizes with different pulse frequencies.In addition,the microhardness increases as the frequency increases from 13.33 to 50 Hz.In general,the influence of the duty cycle on geometric properties is greater than that of frequency.Meanwhile,the impact of frequency on microhardness is greater than that of the duty cycle.

Geometric properties in Kthe-Bochner spaces

KTHE-BOCHNER spaces are important generalizations of the Lebesgue-Bochner spaces L_p(μ, Χ) and Bochner-Orlicz spaces L_Φ(X). More and more people take interest in studying theory of Kthe-Bochner spaces in recent years. It is one of the main problems of whether or not a geometric property can be lifted from X to E (X).