Incorporation of twinning into a crystal plasticity finite element model: Evolution of lattice strains and texture in Zircaloy-2

A crystal plasticity finite element code is developed to model lattice strains and texture evolution of HCP crystals. The code is implemented to model elastic and plastic deformation considering slip and twinning based plastic deformation. The model accounts for twinning reorientation and growth. Twinning, as well as slip, is considered to follow a rate dependent formulation. The results of the simulations are compared to previously published in situ neutron diffraction data. Experimental results of the evolution of the texture and lattice strains under uniaxial tension/compression loading along the rolling, transverse, and normal direction of a piece of rolled Zircaloy-2 are compared with model predictions. The rate dependent formulation introduced is capable of correctly capturing the influence of slip and twinning deformation on lattice strains as well as texture evolution.     

Photodegradation of methyl orange catalyzed by nanoscale zerovalent iron particles supported on natural zeolite

A nanoscale catalyst Fe⁰(FeNPs) supported on the natrolite zeolite nanoparticles (NANPs) is successfully synthesized and characterized by FT-IR, X-ray diffraction (XRD) and scanning electron microscopy (SEM) and thermogravimetric-differential thermal analysis (TG-DTA). The photodegradation of methyl orange (MO) is studied in aqueous suspension containing the catalyst under UV irradiation and H₂O₂. The effect of various reaction parameters such as initial dye concentration, irradiation time, pH, H₂O₂ concentration and catalyst dosage on the decolorization of methyl orange is investigated. The degradation study reveals that the reactivity of the catalysts is in order of: photo-NANPs–FeNPs–H₂O₂ > photo-NANPs–H₂O₂ > photo-NANPs–FeNPs > photo-H₂O₂ > NANPs–FeNPs–H₂O₂. The results show that methyl orange can be effectively decolorized by NANPs–FeNPs via the pseudo-first-order kinetic model.     

What does shape a topological atom?

In this pedagogical communication after demonstrating the legitimacy for using the quantum theory of atoms in molecules (QTAIM) to non-Coulombic systems, Hookean H₂ ⁺/H₃ ²⁺ species are used for AIM analysis. In these systems, in contrast to their Coulombic counterparts, electron density is atom-like and instead of expected two/three topological atoms, just a single topological atom emerges. This observation is used to demonstrate that what is really “seen” by the topological analysis of electron densities is the clustering of electrons. The very trait of monotonic decay of electron density around the “centers” of clustering guarantees the appearance of topological atoms as basin of attraction of the gradient vector field of the electron density. Although observations with Hookean molecules may seem disappointing at first glance, a careful reasoning points to the fact that the QTAIM methodology is extendable to novel domains, by a knowledge of the morphology of underlying densities, beyond the typical Coulombic systems.     

Robust finite-time tracking for a square fully actuated class of nonlinear systems

In this paper, the robust finite-time tracking problem is addressed for a square fully actuated class of nonlinear systems subjected to disturbances and uncertainties. Firstly, two applicable lemmas are derived and novel nonlinear sliding surfaces (manifolds) are defined by applying these lemmas. Secondly, by developing the nonsingular terminal sliding mode control, two different types of robust nonlinear control inputs are designed to meet and accomplish the aforementioned finite-time tracking objective. The global finite-time stability of the closed-loop nonlinear system is evaluated analytically and mathematically. The proposed control inputs are utilized to tackle and solve two interesting issues containing (a): the finite-time tracking problem of the unified chaotic system and (b): the finite-time synchronization of two non-identical hyperchaotic systems. Finally, based on MATLAB software, two numerical simulations are carried out to illustrate and demonstrate the effectiveness and performance of the proposed robust finite-time nonlinear control schemes.

     

A variable neighbourhood search for hybrid flow-shop scheduling problem with rework and set-up times

This paper deals with hybrid flow-shop scheduling problem with rework. In this problem, jobs are inspected at the last stage, and poorly processed jobs were returned and processed again. Thus, a job may visit a stage more than once, and we have a hybrid flow-shop with re-entrant flow. This kind of a shop may occur in many industries, such as final inspection system in automotive manufacturing. The criterion is to minimize the makespan of the system. We developed a 0–1 mixed-integer program of the problem. Since the hybrid flow-shop scheduling problem is NP-hard, an algorithm for finding an optimal solution in polynomial time does not exist. So we generalized some heuristic methods based on several basic dispatching rules and proposed a variable neighbourhood search (VNS) for the problem with sequence-dependent set-up times and unrelated parallel machines. The computational experiments show that VNS provides better solutions than heuristic methods.     

Smoothly Clipped Absolute Deviation (SCAD) regularization for compressed sensing MRI Using an augmented Lagrangian scheme

PurposeCompressed sensing (CS) provides a promising framework for MR image reconstruction from highly undersampled data, thus reducing data acquisition time. In this context, sparsity-promoting regularization techniques exploit the prior knowledge that MR images are sparse or compressible in a given transform domain. In this work, a new regularization technique was introduced by iterative linearization of the non-convex smoothly clipped absolute deviation (SCAD) norm with the aim of reducing the sampling rate even lower than it is required by the conventional l₁ norm while approaching an l₀ norm.Materials and MethodsThe CS-MR image reconstruction was formulated as an equality-constrained optimization problem using a variable splitting technique and solved using an augmented Lagrangian (AL) method developed to accelerate the optimization of constrained problems. The performance of the resulting SCAD-based algorithm was evaluated for discrete gradients and wavelet sparsifying transforms and compared with its l₁-based counterpart using phantom and clinical studies. The k-spaces of the datasets were retrospectively undersampled using different sampling trajectories. In the AL framework, the CS-MRI problem was decomposed into two simpler sub-problems, wherein the linearization of the SCAD norm resulted in an adaptively weighted soft thresholding rule with a sparsity enhancing effect.ResultsIt was demonstrated that the proposed regularization technique adaptively assigns lower weights on the thresholding of gradient fields and wavelet coefficients, and as such, is more efficient in reducing aliasing artifacts arising from k-space undersampling, when compared to its l₁-based counterpart.ConclusionThe SCAD regularization improves the performance of l₁-based regularization technique, especially at reduced sampling rates, and thus might be a good candidate for some applications in CS-MRI.     

Ab initio intermolecular potential energy surface of Ne···NCCN van der Waals complex: effect of the place of midbond function on the interaction

The intermolecular potential energy surface of Ne···NCCN van der Waals complex was evaluated in the framework of the counterpoise-corrected supermolecular approach using CCSD(T) level and aug-cc-pVDZ basis set extended with a set of midbond (3s3p2d1f1g) functions. The effect of the place of midbond function on the accuracy of the calculated potential energy surface was examined and the optimised position for placing midbond function was determined. The calculated potential energy surface was fitted by an analytical function. The analytical function of intermolecular potential energy surface of Ne···NCCN demonstrated a global minimum energy of ?12.024 meV related to the T-shape geometry at the distance between Ne and the centre of mass of NCCN of 3.28 Å. Finally, the interaction second virial coefficients (B₁₂) of Ne and NCCN were calculated and used to calculate the second virial coefficients for the mixture of neon and cyanogen gases at different mole fractions of Ne gas.     

Amenability constants for semilattice algebras

For any finite commutative idempotent semigroup S, a semilattice, we show how to compute the amenability constant of its semigroup algebra ℓ ¹(S). This amenability constant is always of the form 4n+1. We then show that these give lower bounds to amenability constants of certain Banach algebras graded over semilattices. We also give example of a commutative Clifford semigroups G _n whose semigroup algebras ℓ ¹(G _n ) admit amenability constants of the form 41+4(n−1)/n. We also show there is no commutative semigroup whose semigroup algebra has an amenability constant between 5 and 9. N. Spronk’s research was supported by NSERC Grant 312515-05.     

N‐(2‐Hydroxypropyl)methacrylamide (HPMA) Copolymer‐Linked Nitroxides: Potential Magnetic Resonance Contrast Agents

N‐(2‐Hydroxypropyl)methacrylamide (HPMA) copolymer‐linked nitroxides were synthesized as macromolecular contrast agents for MR imaging. Molar relaxivities of HPMA copolymer‐linked nitroxides increased linearly in proportion to the number of nitroxides attached per gram of copolymer. HPMA copolymer‐linked nitroxides with 15, 20 and 30 mol‐% nitroxide exhibited higher relaxivities than gadolinium diethylenetriaminepentaacetic acid (Gd‐DTPA). These results demonstrate the potential of HPMA copolymer‐linked nitroxides as MR contrast agents for solid tumors.

Structure of HPMA copolymer‐linked nitroxides.