SAXS and WAXS analysis of MgO doped ZnO nanostructured ceramics grown on Si and glass substrate

The study performs preparation of the precursor thin films with MgO doped ZnO nanocrystalline ceramics by electrospinning technique and their characterizations by small and wide angle X-ray scattering methods. The prepared films on Si and commercial glass wafers as nanoceramic mats were calcined at 320, 340, 360 and 380 °C. The role of the annealing conditions on the morphological changes and uniformity of the films was also investigated. Results show that, the thermal process and choice of the wafer are critical for film morphology at the nano and atomic scales through the network shrinkage and crystallization, respectively. Samples show mono/poly disperse isolated nanoclusters/regular lamellar distributions/and embedded aggregations.     

Preparation and characterization of antibacterial cobalt-exchanged natural zeolite/poly(vinyl alcohol) hydrogels

In the present study, potential application of the local clinoptilolite-rich natural zeolite in formulation of antibacterial hydrogels was investigated. The zeolite powder exchanged with cobalt(II) ions was used in preparation of the zeolite/poly(vinyl alcohol) hydrogel films in different amounts. The films were physically crosslinked by the freezing-thawing method and characterized for their crystallinity, surface and cross sectional morphology, chemical composition, thermal behaviour, mechanical properties, swelling and dissolution behaviours, and antibacterial activities against a Gram-negative bacteria. The films with 0.48 wt% and higher cobalt-exchanged zeolite contents showed antibacterial activity. Addition of the zeolite powder in the formulations did not cause significant changes in the other properties of the films.     

ESR and TL studies of irradiated Anatolian laurel leaf (Laurus nobilis L.)

Laurel leaf (Laurus nobilis L.) samples that originated from Turkey were analyzed by electron spin resonance (ESR) and thermoluminescence (TL) techniques before and after γ-irradiation. Unirradiated (control) laurel leaf samples exhibit a weak ESR singlet centered at g=2.0020. Besides this central signal were two weak satellite signals situated about 3 mT left and right to it in radiation-induced spectra. The dose–response curve of the radiation-induced ESR signal at g=2.0187 (the left satellite signal) was found to be described well by a power function. Variation of the left satellite ESR signal intensity of irradiated samples at room temperature with time in a long term showed that cellulosic free radicals responsible for the ESR spectrum of laurel leaves were not stable but detectable even after 100 days. Annealing studies at four different temperatures were used to determine the kinetic behavior and activation energy of the radiation-induced cellulosic free radicals responsible from the left satellite signal (g=2.0187) in laurel leaves. TL measurements of the polymineral dust isolated from the laurel leaf samples allowed distinguishing between irradiated and unirradiated samples.     

Solving knapsack problems with S-curve return functions

We consider the allocation of a limited budget to a set of activities or investments in order to maximize return from investment. In a number of practical contexts (e.g., advertising), the return from investment in an activity is effectively modeled using an S-curve, where increasing returns to scale exist at small investment levels, and decreasing returns to scale occur at high investment levels. We demonstrate that the resulting knapsack problem with S-curve return functions is NP-hard, provide a pseudo-polynomial time algorithm for the integer variable version of the problem, and develop efficient solution methods for special cases of the problem. We also discuss a fully-polynomial-time approximation algorithm for the integer variable version of the problem.     

Conformational properties of amphotericin B amide derivatives – impact on selective toxicity

Even though it is highly toxic, Amphotericin B (AmB), an amphipathic polyene macrolide antibiotic, is used in the treatment of severe systemic fungal infections as a life-saving drug. To examine the influence of conformational factors on selective toxicity of these compounds, we have investigated the conformational properties of five AmB amide derivatives. It was found that the extended conformation with torsional angles (,)=(290°,180° ) is a common minimum of the potential energy surfaces (PES) of unsubstituted AmB and its amide derivatives. The extended conformation of the studied compounds allows for the formation of an intermolecular hydrogen bond network between adjacent antibiotic molecules in the open channel configuration. Therefore, the extended conformation is expected to be the dominant conformer in an open AmB (or its amide derivatives) membrane channel. The derivative compounds for calculations were chosen according to their selective toxicity compared to AmB and they had a wide range of selective toxicity. Except for two AmB derivatives, the PES maps of the derivatives reveal that the molecules can coexist in more than one conformer. Taking into account the cumulative conclusions drawn from the earlier MD simulation studies of AmB membrane channel, the results of the potential energy surface maps, and the physical considerations of the molecular structures, we hypothesize a new model of structure-selective toxicity of AmB derivatives. In this proposed model the presence of the extended conformation as the only well defined global conformer for AmB derivatives is taken as the indicator of their higher selective toxicity. This model successfully explains our results. To further test our model, we also investigated an AmB derivative whose selective toxicity has not been experimentally measured before. Our prediction for the selective toxicity of this compound can be tested in experiments to validate or invalidate the proposed model.     

Vibrational spectroscopic studies of 4,4′-bipyridyl metal(II) tetracyanonickelate complexes and their clathrates

The infrared spectra of M(4,4-bipyridyl)Ni(CN)₄ complexes (M=Ni or Cd) and their dioxane, benzene, toluene, aniline andN,N-dimethylaniline clathrates are reported. Additional information regarding the structure of the host lattice is obtained from the Raman spectra of the M=Cd complex. It is shown that the structure of the host lattice consists of infinite polymeric layers of {M-Ni(CN)₄} analogous to those of Hofmann type clathrates that have tetragonal symmetry. Bidentate 4,4-bipyridyl molecules form bridges between the metal atoms {M} in the adjacent {M-Ni(CN)₄} layers. It is found that the 4,4-bipyridyl molecules are centrosymmetric in this structure.Presented at the Fourth International Symposium on Inclusion Phenomena and the Third International Symposium on Cyclodextrins, Lancaster, U.K., 20–25 July 1986     

A facility location model with safety stock costs: analysis of the cost of single-sourcing requirements

We consider a supply chain setting where multiple uncapacitated facilities serve a set of customers with a single product. The majority of literature on such problems requires assigning all of any given customer??s demand to a single facility. While this single-sourcing strategy is optimal under linear (or concave) cost structures, it will often be suboptimal under the nonlinear costs that arise in the presence of safety stock costs. Our primary goal is to characterize the incremental costs that result from a single-sourcing strategy. We propose a general model that uses a cardinality constraint on the number of supply facilities that may serve a customer. The result is a complex mixed-integer nonlinear programming problem. We provide a generalized Benders decomposition algorithm for the case in which a customer??s demand may be split among an arbitrary number of supply facilities. The Benders subproblem takes the form of an uncapacitated, nonlinear transportation problem, a relevant and interesting problem in its own right. We provide analysis and insight on this subproblem, which allows us to devise a hybrid algorithm based on an outer approximation of this subproblem to accelerate the generalized Benders decomposition algorithm. We also provide computational results for the general model that permit characterizing the costs that arise from a single-sourcing strategy.     

A dynamic uncapacitated lot-sizing problem with co-production

We consider an extension of the dynamic uncapacitated lot-sizing problem to account for co-production, where multiple products are produced simultaneously in a single production run. We formulate the problem as a mixed-integer linear programming problem. We then show that a variant of the well-known zero-inventory property holds for this problem, and use this property to extend a dynamic program given for the single-item lot-sizing to solve the problem with co-production. Finally, we provide an illustrative example for our approach.     

Structural and electronic properties of wurtzite,zincblende and rocksalt Al1 − xInxN ternary alloys at ambient and high pressure

ABSTRACT

Although AlInN is originally a wurtzite structure, zincblende and rocksalt are other potential phases. It will be interesting to have a comparative study of the physical properties of this compound in various phases. A DFT-based study of wurtzite, zincblende and rocksalt phases of AlInN alloys is carried out. Structural (lattice parameter, bulk modulus) and electronic properties (energy band gap, and electron effective mass) of the Al_{1??? x}In_xN alloys are investigated, at ambient pressure, throughout the whole range of indium contents for all considered phases. High pressure effects on the studied parameters are also examined, with the phase transition pressures computed for different values of In concentrations, and compared with available data. Structural density functional calculations are performed with Perdew–Burke–Ernzerhof gradient-corrected functional for solids (PBEsol), while electronic structure is computed with the modified Becke–Johnson (TB-mBJ) potential exchange to ensure a better accuracy of calculated the band gaps. Alloy randomness is taken into account using a special quasi-random structure.