First-principles calculations of structural,electronic, and thermodynamic properties of ZnO_(1-x)S_x alloys

In this study the pseudo-potential method is used to investigate the structural, electronic, and thermodynamic proper- ties of ZnOl_xSx semiconductor materials. The results show that the electronic properties are found to be improved when calculated by using LDA ~ U functional as compared with local density approximation （LDA）. At various concentrations the ground-state properties are determined for bulk materials ZnO, ZnS, and their tertiary alloys in cubic zinc-blende phase. From the results, a minor difference is observed between the lattice parameters from Vegard＇s law and other calculated results, which may be due to the large mismatch between lattice parameters of binary compounds ZnO and ZnS. A small deviation in the bulk modulus from linear concentration dependence is also observed for each of these alloys. The ther- modynamic properties, including the phonon contribution to Helmholtz free energy △F, phonon contribution to internal energy △E, and specific iheat at constant-volume Cv, are calculated within quasi-harmonic approximation based on the calculated phonon dispersion relations.     

Robust strategic bidding in auction-based markets

In this paper, we propose an alternative methodology for devising revenue-maximizing strategic bids under uncertainty in the competitors’ bidding strategy. We focus on markets endowed with a sealed-bid uniform-price auction with multiple divisible products. On recognizing that the bids of competitors may deviate from equilibrium and are of difficult statistical characterization, we proposed a two-stage robust optimization model with equilibrium constraints aiming to devise risk-averse strategic bids. The proposed model is a trilevel optimization problem that can be recast as a particular instance of a bilevel program with equilibrium constraints. Reformulation procedures are proposed to find a single-level equivalent formulation suitable for column-and-constraint generation (CCG) algorithm. Results show that even for the case in which an imprecision of 1% is observed on the rivals’ bids in the equilibrium point, the robust solution provides a significant risk reduction (of 79.9%) in out-of-sample tests. They also indicate that the best strategy against high levels of uncertainty on competitors’ bid approaches to a price-taker offer, i.e., bid maximum capacity at marginal cost.     

Miscibility studies of PVC/Aramid blends

Blends containing PVC and aramid (Ar) matrices were probed for their miscibility. In this respect, Ar chains were synthesized by aromatic diamine and diacid chloride in amide solvent. The Ar thus synthesized was characterized through Fourier transform infrared (FTIR) spectroscopy and molecular weight determination. Blend system Ar/PVC was investigated over a range of Ar/PVC ratios. Their mechanical profiles in terms of maximum stress, maximum strain, toughness, and initial moduli have been explored. Thermal properties and morphology of the blends were estimated using thermogravimetric analysis (TGA), differential scanning calorimetry (DSC), and scanning electron microscopy (SEM). A good correlation was observed between thermal, mechanical, and morphological properties of the blends. The presence of hydrogen bonding among polymers was evaluated through FTIR spectroscopy, which is believed to be responsible for the blend miscibility. Optimal thermal and mechanical profiles were depicted by the blend containing 40-wt% PVC in the Ar matrix.     

Sequencing and characterization of oligosaccharides using infrared multiphoton dissociation and boronic acid derivatization in a quadrupole ion trap

A simplified method for determining the sequence and branching of oligosaccharides using infrared multiphoton dissociation (IRMPD) in a quadrupole ion trap (QIT) is described. An IR-active boronic acid (IRABA) reagent is used to derivatize the oligosaccharides before IRMPD analysis. The IRABA ligand is designed to both enhance the efficiency of the derivatization reaction and to facilitate the photon absorption process. The resulting IRMPD spectra display oligosaccharide fragments that are formed from primarily one type of diagnostic cleavage, thus making sequencing straightforward. The presence of sequential fragment ions, a phenomenon of IRMPD, permit the comprehensive sequencing of the oligosaccharides studied in a single stage of activation. We demonstrate this approach for two series of oligosaccharides, the lacto-N-fucopentaoses (LNFPs) and the lacto-N-difucohexaoses (LNDFHs).     

Liquid Crystal Polymers: Overview of Characteristics and Applications in Communication and Biomedical Technologies

Russian Journal of Applied Chemistry - Liquid crystals polymers (LCPs) are aromatic polymers with unique properties which enable their usage in various applications. LCPs are herein discussed, in...     

Sustainable Development of Chitosan/Calotropis procera-Based Hydrogels to Stimulate Formation of Granulation Tissue and Angiogenesis in Wound Healing Applications

The formation of new scaffolds to enhance healing magnitude is necessarily required in biomedical applications. Granulation tissue formation is a crucial stage of wound healing in which granulation tissue grows on the surface of a wound by the formation of connective tissue and blood vessels. In the present study, porous hydrogels were synthesized using chitosan incorporating latex of the Calotropis procera plant by using a freeze–thaw cycle to stimulate the formation of granulation tissue and angiogenesis in wound healing applications. Structural analysis through Fourier transform infrared (FTIR) spectroscopy confirmed the interaction between chitosan and Calotropis procera. Latex extract containing hydrogel showed slightly higher absorption than the control during water absorption analysis. Thermogravimetric analysis showed high thermal stability of the 60:40 combination of chitosan (CS) and Calotropis procera as compared to all other treatments and controls. A fabricated scaffold application on a chick chorioallantoic membrane (CAM) showed that all hydrogels containing latex extract resulted in a significant formation of blood vessels and regeneration of cells. Overall, the formation of connective tissues and blood capillaries and healing magnitude decreased in ascending order of concentration of extract.     

Face labelings of Klein-bottle fullerenes

The Klein-bottle fullerene is a finite trivalent graph embedded on the Klein-bottle such that each face is a hexagon. The paper deals with the problem of labeling the vertices, edges and faces of the Klein-bottle fullerene in such a way that the label of a face and the labels of the vertices and edges surrounding that face add up to a weight of that face and the weights of all 6-sided faces constitute an arithmetic progression of difference d. In this paper we study the existence of such labelings for several differences d.     

Relaxations and discretizations for the pooling problem

The pooling problem is a folklore NP-hard global optimization problem that finds applications in industries such as petrochemical refining, wastewater treatment and mining. This paper assimilates the vast literature on this problem that is dispersed over different areas and gives new insights on prevalent techniques. We also present new ideas for computing dual bounds on the global optimum by solving high-dimensional linear programs. Finally, we propose discretization methods for inner approximating the feasible region and obtaining good primal bounds. Valid inequalities are derived for the discretized models, which are formulated as mixed integer linear programs. The strength of our relaxations and usefulness of our discretizations is empirically validated on random test instances. We report best known primal bounds on some of the large-scale instances.     

Exact augmented Lagrangian duality for mixed integer linear programming

We investigate the augmented Lagrangian dual (ALD) for mixed integer linear programming (MIP) problems. ALD modifies the classical Lagrangian dual by appending a nonlinear penalty function on the violation of the dualized constraints in order to reduce the duality gap. We first provide a primal characterization for ALD for MIPs and prove that ALD is able to asymptotically achieve zero duality gap when the weight on the penalty function is allowed to go to infinity. This provides an alternative characterization and proof of a recent result in Boland and Eberhard (Math Program 150(2):491–509, 2015, Proposition 3). We further show that, under some mild conditions, ALD using any norm as the augmenting function is able to close the duality gap of an MIP with a finite penalty coefficient. This generalizes the result in Boland and Eberhard (2015, Corollary 1) from pure integer programming problems with bounded feasible region to general MIPs. We also present an example where ALD with a quadratic augmenting function is not able to close the duality gap for any finite penalty coefficient.