Modeling the Stretch Behavior of the Single-Crystal Ni–Al Alloy and Its Molecular Dynamics Simulation

Physics of the Solid State - Molecular dynamics simulation was employed in this study to investigate the atomistic mechanisms involved in the Ni–Al alloy homogeneous deformation and the...     

Synthesis of new TCH/Ni‐based nanocomposite supported on SBA‐15 and its catalytic application for preparation of benzimidazole and perimidine derivatives

A stable nickel‐decorated SBA‐15 nanocomposite (Ni/TCH@SBA‐15) was synthesized through surface modification of silica nanoparticles with 3‐chloropropyltriethoxysilane (CPTES) and thiocarbohydrazide (TCH) followed by metal–ligand coordination with Ni (II). The structure of this organometallic nanocomposite was characterized by Fourier transform‐infrared, field emission‐scanning electron microscopy, EDAX, transmission electron microscopy, atomic absorption spectroscopy and N₂ adsorption–desorption (Brunauer–Emmett–Teller) techniques. The catalytic performance of Ni/TCH@SBA‐15 (NNTS‐15) was determined for the synthesis of 2‐aryl‐substituted benzimidazoles and 2,3‐dihydroperimidines. The excellent yields within shorter reaction times, simplicity of catalytic methods, non‐toxicity and clean reactions, mild reaction conditions and easy work‐up procedure are the important merits of these synthetic protocols. Moreover, the Ni (II) bonded to the SBA‐15 surface was stable under the catalytic reaction conditions resulting in its efficient recycling and reuse.     

Analysis of functionally graded thick truncated cone with finite length under hydrostatic internal pressure

Finite Element Method based on Rayleigh–Ritz energy formulation is applied to obtain the elastic behavior of functionally graded thick truncated cone. The cone has finite length, and it is subjected to axisymmetric hydrostatic internal pressure. The inner surface of the cone is pure ceramic and the outer surface is pure metal, and the material composition varying continuously along its thickness. Using this method, the effects of semi-vertex angle of the cone and the power law exponent on distribution of different types of displacements and stresses are considered.     

Integrating Data Transformation in Principal Components Analysis

Principal component analysis (PCA) is a popular dimension-reduction method to reduce the complexity and obtain the informative aspects of high-dimensional datasets. When the data distribution is skewed, data transformation is commonly used prior to applying PCA. Such transformation is usually obtained from previous studies, prior knowledge, or trial-and-error. In this work, we develop a model-based method that integrates data transformation in PCA and finds an appropriate data transformation using the maximum profile likelihood. Extensions of the method to handle functional data and missing values are also developed. Several numerical algorithms are provided for efficient computation. The proposed method is illustrated using simulated and real-world data examples. Supplementary materials for this article are available online.     

Viscosity Prediction for Oxygen,Nitrogen and Their Mixtures at Zero and Moderately Dense Regimes via Semi‐Empirically Based Assessment

The viscosity coefficients for the gaseous states of N₂ and O₂ and their mixtures are determined at zero and moderately density regimes. The Lennard‐Jones 12–6 (LJ 12–6) potential energy function is used as the initial model potential required y the technique. The interaction potential energies from the inversion procedure reproduce the viscosity commensurate to the best measurements. The initial density dependence of gaseous viscosity coefficient according to the Rainwater‐Friend theory, which was given by Najafi et al., has been considered for pure N₂ and pure O₂.     

Diaminobisbenzothiazole chain extended polyurethanes as a novel class of thermoplastic polyurethane elastomers with improved thermal stability and electrical insulation properties

This work was devoted to the development of a new class of modified polyurethane as an electrical insulating material. For this purpose, NCO‐terminated urethane prepolymers at different NCO contents were prepared and chain extended by 6,6′‐oxybis(2‐aminobenzothiazole) (ABT) to produce thermoplastic polyurethane elastomers. All of the polymers were characterized by FTIR and ¹HNMR spectroscopies and examined for their thermal, mechanical, and electrical properties. The dynamic mechanical measurements results showed two glass transitions indicating phase separation. A considerable improvement in the thermal and electrical properties in comparison to common polyurethanes was detected for these polymers. The level of enhancement in the measured properties was related to the polyol molecular weight, hard segment content, and consequently the amount of the introduced urea and benzothiazole moieties. These findings indicated the improved high service temperature performance of these materials as electrical insulator for metallic surfaces. Copyright © 2008 John Wiley & Sons, Ltd.     

Energy decomposition analysis of the metal-oxime bond in [M{RC(NOH)C(NO)R}2] (M = Ni(II), Pd(II), Pt(II), R = CH3, H, F, Cl, Br, Ph, CF3)

Quantum chemical calculations using gradient-corrected DFT at the BP86/TZ2P+ level were carried out for the metal-dioxime complexes [M{RC(NOH)C(NO)R}₂]with M = Ni, Pd, Pt, R = CH₃, H, F, Cl, Br, Ph, CF₃. The nature of the metal-ligand bond was investigated with an energy decomposition analysis (EDA). The complexes with electron donating substituents R = H, CH₃ have the strongest metal-ligand interaction energies ΔE_int, as well as the largest bond dissociation energies. The analysis of the bonding situation revealed that the metal ← ligand σ donation is much stronger than the metal → ligand π backdonation. The breakdown of the orbital interactions into the contributions of orbitals with different symmetry indicates that the donation from the in-plane lone-pair donor-orbitals of nitrogen into the d_xy AO of the metal provides about one half of the stabilization which comes from ΔE_orb. Inspection of the EDA data indicates that the electrostatic term ΔE_elstat is more important for the trend of the metal-oxime interactions in [M{RC(NOH)C(NO)R}₂] than the orbital term ΔE_orb.     

An electrochemical investigation of novel optically active poly(amide-imide)s based on natural amino acids using multi-wall carbon nanotubes paste electrode

The main aim of this research was to study the electrochemical behavior of novel optically active poly(amide-imide)s (PAIs). Polycondensation reactions of a 3,5-diamino-N-(4-hydroxyphenyl)benzamide with different synthetic diacid chlorides derivatives based on natural amino acids resulted in preparation of five different aromatic–aliphatic PAIs. These polymers were characterized by Fourier transform infrared, proton nuclear magnetic resonance, and elemental analyses. Also, we used electrochemical impedance spectroscopy for the evaluation of these novel optically active PAIs for the first time. Presence of p-substituted phenol groups in the structure of these polymers has been used for electrochemical investigation. Results showed that the oxidation currents in five diverse polymers were affected by their structures. In addition, the influence of carbon nanotubes on the oxidation of phenolic groups was studied using carbon paste matrix in an aqueous buffer solution (pH 7.0).

     

Equation of state for polymers based on glass transition data

This paper addresses a method for predicting the participating constants in equation of state (EOS) for compressed polymeric fluids using two scaling constants, the surface tension γ _g and the molar density ρ _g, both at the glass transition point. The theoretical EOS undertaken is the one attributed to Tao and Mason. The second virial coefficients are calculated from a two-parameter corresponding states correlation, which is constructed with two constants as scaling parameters, i.e., the surface tension γ _g and the molar density ρ _g. This new correlation has been applied to the Tao–Mason (TM) EOS to predict the volumetric behavior of several polymer melts. The operating temperature range is from 291.25 to 603.4 K and pressures of up to 202.5 MPa. A collection of 516 data points has been examined for the aforementioned polymers. The average absolute deviation between the calculated densities and the experimental ones is of the order of 0.44%.     

Vibration based algorithm for crack detection in cantilever beam containing two different types of cracks

In this paper, a simple method for detection of multiple edge cracks in Euler–Bernoulli beams having two different types of cracks is presented based on energy equations. Each crack is modeled as a massless rotational spring using Linear Elastic Fracture Mechanics (LEFM) theory, and a relationship among natural frequencies, crack locations and stiffness of equivalent springs is demonstrated. In the procedure, for detection of m cracks in a beam, 3m equations and natural frequencies of healthy and cracked beam in two different directions are needed as input to the algorithm.