Theoretical diagnostic and prediction of physical properties of quaternary InGaAsP compound using artificial neural networks optimized by the Levenberg Maquardt algorithm

The quaternaries \(In_{1 - x} Ga_{x} As_{y} P_{1 - y}\) are the main promising elements for the fabrication of optoelectronic devices. The adjustment of their physical parameters is assumed by the change of the molar fraction \(x\) and \(y\). These parameters can be affected by the variation of temperature and pressure. To make the theoretical diagnosis of these materials, it is fundamental to know the energy gap ‘\(\varvec{E}_{\varvec{g}}\)’ and the lattice parameter ‘\(a\)’, over a wide range of chemical compositions \(0 \le x \le 0.47\) and \(0 \le y \le 1\), at different temperatures and pressures. We show that by using the Artificial Neural Network method optimized by the Levenberg Maquardt algorithm ANN-LM, it is possible to obtain results very close to the experiment. The scatter plot and error calculation show that the ANN-LM model provides more accurate values of the lattice parameter than those calculated by Vegard’s law. On the other hand, the energy gap values \(Eg (x, y, T)\) estimated, using the ANN-LM model, proved to be close to the experimental values that those calculated by the empirical equations. In addition, the ANN-LM method allowed us to estimate with great accuracy the values of the energy gap at different temperatures and pressures \(Eg (P, T)\). Our work provides crucial information on the physical properties of the quaternary without the use of approximations, and without taking into account the hypothesis of a perfect agreement between \(InGaAsP\) and \(InP\) substrate.     

Electrosprayed NiCo<Subscript>2</Subscript>O<Subscript>4</Subscript> nanoparticles for long cycle life and high-power Li-ion battery anode

Electrospraying-based synthesis of NiCo₂O₄ (NCO-ES) nanoparticles that exhibit long cycle life and high rate capability is reported. The results are compared with a conventionally prepared NiCo₂O₄ sample by direct annealing (NCO-DA). The structure and morphology of NCO-ES and NCO-DA nanoparticles have been characterized by X-ray diffraction, transmission electron microscopy, and X-ray photoelectron spectroscopy to confirm the size, morphology, structure, and surface chemistry of the as-prepared samples. Electrochemical testing established that the NCO-ES sample displayed enhanced Li-ion storage performance. The NCO-ES delivered a discharge capacity of almost 370 mAh/g at the end of 50 cycles at 1C rate (890 mA/g) while only 180 mAh/g was retained for the NCO-DA sample at the same condition. At a high rate of 5C (4450 mA/g), NCO-ES electrodes delivered a stabilized specific capacity of 225 mAh/g with almost 100% Coulombic efficiency over 1000 cycles. Its rate capability and cycle life were found to be superior to NCO-DA electrodes. The nanoscale grain boundaries in the NCO-ES sample enhanced the lithium-ion diffusion and enabled high rate capability. The impedance analysis at different stages of lithiation/delithiation indicates a lower impedance and better kinetics as one of the reasons for better performance of the NCO-ES sample.     

Conductance studies of NaBPh4, NBu4I, NaI, NaCl, NaBr, NaClO4 and the limiting ionic conductance in water + propan-1-ol mixtures at 298.15 K

The electrical conductivities of NaBPh₄, NBu₄I, NaI, NaCl, NaBr and NaClO₄ have been studied in the mixtures of propan-1-ol with water. The obtained results were analysed using the Fuoss–Justice equation. The individual limiting ionic conductivities of Na⁺, NBu₄⁺, BPh₄⁻, I⁻, Cl⁻, Br⁻, ClO₄⁻ ions have been determined using the Fuoss–Hirsch assumption. The dependencies of the limiting molar conductances Λ_o and Walden products Λ_oη versus mixed solvent composition have been discussed.     

Negative normal restitution coefficient found in simulation of nanocluster collisions

The oblique impacts of nanoclusters are studied theoretically and by means of molecular dynamics. In simulations we explore two models--Lennard-Jones clusters and particles with covalently bonded atoms. In contrast with the case of macroscopic bodies, the standard definition of the normal restitution coefficient yields for this coefficient negative values for oblique collisions of nanoclusters. We explain this effect and propose a proper definition of the restitution coefficient which is always positive. We develop a theory of an oblique impact based on a continuum model of particles. A surprisingly good agreement between the macroscopic theory and simulations leads to the conclusion that macroscopic concepts of elasticity, bulk viscosity, and surface tension remain valid for nanoparticles of a few hundred atoms.     

Disappearance of criticality in thermal ignition for a simple reactive viscous flow

Conditions for the disappearance of criticality for reactive plane-Poiseuille flow are obtained by means of a perturbation series in the viscous heating parameter; an approximation to the Arrhenius reaction-rate term proposed in this journal by Bazley and Wake is used.

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Résumé On cherche les conditions pour la disparition de la limite critique pour l'écoulement Poiseuille de réactif entre deux plans en utilisant une série de perturbation de termes d'un paramètre que représente les effets thermiques de la viscosité; nous employons une approximation proposée dans ce journal par Bazley et Wake qui simplifie le terme d'Arrhenius dans l'équation de la balance de chaleur.

     

Triaquatris(μ‐oxydiacetato)dipraseodymium(III) pentahydrate and hexaaquatris(μ‐oxydiacetato)dineodymium(III) oxydiacetic acid solvate dihydrate

Two new complexes of the Ln₂(oda)₃·nH₂O (oda =–O₂CCH₂OCH₂CO₂–) series are reported, i.e. {[Pr₂(C₄H₄O₅)₃(H₂O)₃]·5H₂O}_n and {[Nd₂(C₄H₄O₅)₃(H₂O)₆]·C₄H₆O₅·‐2H₂O}_n. The former is isostructural with the reported La analogue, while the latter is a new structural variety within the series. Each compound exhibits two independent nine‐coordinated Ln centres showing a variety of coordination geometries.     

A combined experimental and DFT investigation of the adsorption of humic acid by-products on polypyrrole

This study sheds light on the removal of humic acid by-products (trimellitic and pyromellitic acids; TMA and PMA, respectively) from aqueous solution using conducting polypyrrole (PPy) as an effective adsorbent. The effects of experimental factors including contact time, solution pH, initial concentration, adsorbent dose, and temperature were systematically investigated. The pseudo-second-order kinetic model provides the best correlation with adsorption experimental data. The equilibrium adsorption was well described by the Langmuir model with maximum mono-layer adsorption capacities of 47.62 and 71.43?mg?g^?1 for TMA and PMA, respectively. The analysis of thermodynamic parameters indicated that the adsorption process was spontaneous and endothermic in nature. In addition, we investigated the adsorption mechanism using the density functional theory (DFT) calculations. The TMA and PMA were physisorbed on the PPy surface through the formation of hydrogen bonds between carboxylic groups of adsorbate molecules and the amino group of the adsorbent. The calculated theoretical data were in good agreement with experiments.