E‐1,2‐diarylsulfonylethene—Source for new class of heterocycles

A new class of pyrazolidinediones, isoxazolidinediones, pyrimidinetriones, and thioxopyrimidinediones were synthesized by the reaction of Michael adduct, dimethyl 2‐(1′,2′‐diarylsulfonyl)ethylmalonate with different nucleophiles, hydrazine hydrate, hydroxylamine hydrochloride, and urea derivatives. J. Heterocyclic Chem., 2011.     

Game-theoretic analysis of cooperation among supply chain agents: Review and extensions

This paper surveys some applications of cooperative game theory to supply chain management. Special emphasis is placed on two important aspects of cooperative games: profit allocation and stability. The paper first describes the construction of the set of feasible outcomes in commonly seen supply chain models, and then uses cooperative bargaining models to find allocations of the profit pie between supply chain partners. In doing so, several models are analyzed and surveyed, and include suppliers selling to competing retailers, and assemblers negotiating with component manufacturers selling complementary components. The second part of the paper discusses the issue of coalition formation among supply chain partners. An exhaustive survey of commonly used stability concepts is presented. Further, new ideas such as farsightedness among supply chain players are also discussed and analyzed. The paper also opens some avenues of future research in applying cooperative game theory to supply chain management.     

DelPhi Suite: New Developments and Review of Functionalities

Electrostatic potential, energies, and forces affect virtually any process in molecular biology, however, computing these quantities is a difficult task due to irregularly shaped macromolecules and the presence of water. Here, we report a new edition of the popular software package DelPhi along with describing its functionalities. The new DelPhi is a C++ object-oriented package supporting various levels of multiprocessing and memory distribution. It is demonstrated that multiprocessing results in significant improvement of computational time. Furthermore, for computations requiring large grid size (large macromolecular assemblages), the approach of memory distribution is shown to reduce the requirement of RAM and thus permitting large-scale modeling to be done on Linux clusters with moderate architecture. The new release comes with new features, whose functionalities and applications are described as well. © 2019 The Authors. Journal of Computational Chemistry published by Wiley Periodicals, Inc.     

A binary-tree based model for rate-independent polycrystals

A model of a rigid-plastic rate-independent polycrystalline aggregate wherein sub-aggregates are represented as the nodes of a binary tree is proposed. The lowest nodes of the binary tree represent grains. Higher binary tree nodes represent increasingly larger sub-aggregates of grains, culminating with the root of the tree, which represents the entire polycrystalline aggregate. Planar interfaces are assumed to separate the sub-aggregates represented by nodes in the binary tree. Equivalence between the governing equations of the model and a standard linear program is established. The objective function of the linear program is given by the plastic power associated with polycrystal deformation and the linear constraints are given by compatibility requirements between the sub-aggregates represented by sibling nodes in the binary tree. The deviatoric part of the Cauchy stress in each sub-aggregate is deduced as linear combinations of the Lagrange multipliers associated with the constraints. It is shown that the present model allows a generalization of Taylor’s principle to polycrystals. The proposed model is applied to simulate tensile, compressive, torsional, and plane-strain deformation of copper polycrystals. The predicted macroscopic response is in good agreement with published experimental data. The effect of the initial distribution of the planar interfaces separating the sub-aggregates represented by the binary tree on the predicted mechanical response in tension, compression and torsion is studied. Also, the role of constraints relaxation in simulations of plane strain compression is investigated in detail.     

Optical properties of boron-group (V) hexagonal nanowires: DFT investigation

The paper presents structural, electronic and optical properties of boron-group V hexagonal nanowires (h-NW) within the framework of density functional theory. The h-NW of boron-group V compounds with an analogous diameter of 12 Å have been designed in (1 1 1) plane. Stability analysis performed through formation energies reveal that, the stability of these structures decreases with increasing atomic number of the group V element. The band nature predicts that these nanowires are good electrical conductors. Optical behaviour of the nanowires has been analysed through absorption coefficient, reflectivity, refractive index, optical conductivity and electron energy loss spectrum (EELS), that are computed from the frequency-dependent complex dielectric function. The analysis reveals high reactivity of BP and BAs h-NWs to the incident light especially in the IR and visible ranges, and the optical transparency of BN h-NW in the visible and UV ranges.     

On null controllability of linear systems with recurrent coefficients and constrained controls

Given a family of time-dependent linear control processes, we study conditions under which local null controllability implies global null controllability. This is done by employing methods of dynamical systems and the Sacker-Sell spectral theory. We show that the above implication holds almost surely for recurrent families provided the spectrum of the associated linear system is contained in (–,0].     

Morphology,miscibility and mechanical properties of PMMA/PC blends

This study deals with some results on morphology, miscibility and mechanical properties for polymethyl methacrylate/polycarbonate (PMMA/PC) polymer blends prepared by solution casting method at different concentration between 0 and 100 wt%. Dynamic storage modulus and tan δ were measured in a temperature range from 30 to 180°C using dynamical mechanical analyzer (DMA). The value of the storage modulus was found to increase with the addition of the PC in the matrix. Transition temperature of pure PMMA and pure PC is found to be 83.8 and 150°C, respectively. The result shows that the two polymers are miscible for whole concentration of PC in PMMA. The distribution of the phases in the blends was studied through scanning electron microscopy (SEM). Also the mechanical properties like elongation at break and fracture energy of the PMMA/PC blends increase with the increase in concentration of PC in PMMA.     

Growth of sputter-deposited Ni-Ti thin films: Effect of a SiO2 buffer layer

In-situ X-ray diffraction (XRD) during the growth of Ni-Ti thin films was chosen in order to investigate their texture development using a deposition chamber installed at a synchrotron radiation beamline. Near-equiatomic films were co-sputtered from Ni-Ti and Ti targets. The texture evolution during deposition is clearly affected by the substrate type and the ion bombardment of the growing film. On naturally oxidized Si(100) substrates, the Ni-Ti B2 phase starts by stacking onto (h00) planes, and as the thickness increases evolves into a (110) fibre texture. For the deposition on thermally oxidized Si(100) substrates, this pronounced cross-over is only observed when a substrate bias voltage (-45 V) is applied. The oxide layer plays an important role on the development of the (100) orientation of the B2 phase during deposition on heated substrates (≈470 °C). If this layer is not thick enough (naturally oxidized Si substrate) or if a bias voltage is applied, a cross-over and further development of the (110) fibre texture is observed, which is considered as an orientation that minimizes surface energies. Electrical resistivity measurements showed different behaviour during phase transformation for the Ni-Ti film deposited on thermally oxidized Si without bias and those on thermally oxidized Si(100) with bias and on naturally oxidized Si(100) without bias. This is related to stresses resultant from the fact that the Ni-Ti films are attached to the substrates as well as with the existence of distinct textures. PACS 81.15.Cd; 61.10.Nz; 68.55.Jk     

X-ray photoelectron spectroscopic study of nitrogen incorporated amorphous carbon films embedded with nanoparticles

The effect of substrate bias on X-ray photoelectron spectroscopy (XPS) study of nitrogen incorporated amorphous carbon (a-C:N) films embedded with nanoparticles deposited by filtered cathodic jet carbon arc technique is discussed. High resolution transmission electron microscope exhibited initially the amorphous structure but on closer examination the film was constituted of amorphous phase with the nanoparticle embedded in the amorphous matrix. X-ray diffraction study reveals dominantly an amorphous nature of the film. A straight forward method of deconvolution of XPS spectra has been used to evaluate the sp³ and sp² contents present in these a-C:N films. The carbon (C 1s) peaks have been deconvoluted into four different peaks and nitrogen (N 1s) peaks have been deconvoluted into three different peaks which attribute to different bonding state between C, N and O. The full width at half maxima (FWHM) of C 1s peak, sp³ content and sp³/sp² ratio of a-C:N films increase up to −150 V substrate bias and beyond −150 V substrate bias these parameters are found to decrease. Thus, the parameters evaluated are found to be dependent on the substrate bias which peaks at −150 V substrate bias.     

Implementing logic gates and the Deutsch-Jozsa quantum algorithm by two-dimensional NMR using spin- and transition-selective pulses

Quantum logical operations using two-dimensional NMR have recently been described using the scalar coupling evolution technique [J. Chem. Phys. 109, 10603 (1998)]. In the present paper, we describe the implementation of quantum logical operations using two-dimensional NMR, with the help of spin- and transition-selective pulses. A number of logic gates are implemented using two and three qubits with one extra observer spin. Some many-in-one gates (or Portmanteau gates) are also implemented. Toffoli gate (or AND/NAND gate) and OR/NOR gates are implemented on three qubits. The Deutsch-Jozsa quantum algorithm for one and two qubits, using one extra work qubit, has also been implemented using spin- and transition-selective pulses after creating a coherent superposition state in the two-dimensional methodology.