Unreliable newsboy problem with a forecast update

In this paper, we derive an optimal ordering policy for an unreliable newsboy who can place two sequential orders before the start of a single selling season by using a demand forecast update. Supply yield is modeled using a uniform distribution considering both the minimum order guarantee and the maximum yield. Our results indicate that a firm should focus on increasing the minimum order guarantee from a first stage supplier to reduce its total supply chain cost.     

Regenerable Fe-Mn-ZnO/SiO2 sorbents for room temperature removal of H2S from fuel reformates: performance, active sites, Operando studies

Fe- and Mn-promoted H(2)S sorbents Fe(x)-Mn(y)-Zn(1-x-y)O/SiO(2) (x, y = 0, 0.025) for desulfurization of model fuel reformates at room temperature were prepared, tested and characterized. Sulfur uptake capacity at 25 °C significantly exceeds that of both commercial unsupported ZnO sorbents and un-promoted supported ZnO/SiO(2) sorbents. Sulfur capacity and breakthrough characteristics remain satisfactory after multiple (～10) cycles of adsorption/regeneration, with regeneration performed by a simple and robust heating in air. XRD shows that both "calcined" and "spent" sorbents contain nano-dispersed ZnO, and XPS confirms conversion of ZnO to ZnS. "Calcined" sorbent contains Fe(3+) and Mn(3+) that are reduced to Mn(2+) upon reaction with H(2)S, but not with H(2). Operando ESR is used for the first time to study dynamics of reduction of Mn(3+) promoter sites simultaneously with measuring sulfidation dynamics of the Fe(x)-Mn(y)-Zn(1-x-y)O/SiO(2) sorbent. Fe cations are believed to occupy the surface of supported ZnO nanocrystallites, while Mn cations are distributed within ZnO.     

Bisubstrate adenylation inhibitors of biotin protein ligase from Mycobacterium tuberculosis

The mycobacterial biotin protein ligase (MtBPL) globally regulates lipid metabolism in Mtb through the posttranslational biotinylation of acyl coenzyme A carboxylases involved in lipid biosynthesis that catalyze the first step in fatty acid biosynthesis and pyruvate coenzyme A carboxylase, a gluconeogenic enzyme vital for lipid catabolism. Here we describe the design, development, and evaluation of a rationally designed bisubstrate inhibitor of MtBPL. This inhibitor displays potent subnanomolar enzyme inhibition and antitubercular activity against multidrug resistant and extensively drug resistant Mtb strains. We show that the inhibitor decreases in?vivo protein biotinylation of key enzymes involved in fatty?acid biosynthesis and that the antibacterial activity is MtBPL dependent. Additionally, the gene encoding BPL was found to be essential in M.?smegmatis. Finally, the X-ray cocrystal structure of inhibitor bound MtBPL was solved providing detailed insight for further structure-activity analysis. Collectively, these data suggest that MtBPL is a promising target for further antitubercular therapeutic development.     

Forward and backward wave propagation in multilayer planar waveguide using metamaterials layer

In this study, an efficient method is discussed to analyze the multilayer planar waveguides with double negative guided (DNG) and double positive material as guiding film. Here, among various lossless multilayer planar waveguide structures, only three layer and five layer structures are discussed. For these structures, guided dispersion characteristic, along with electric field distribution of TM modes are numerically analyzed and compared. This analysis enables an effective comparison of guided modal properties of various modes and results in a better understanding of the multilayer planar waveguide with DNG as guiding film.     

Enhanced optoelectronic properties with aromatic bridges: A computational study on N-methyl pyridinium and phenolate types of push-pull zwitterions

A series of zwitterions with varying bridges, connecting N-methyl pyridinium acceptor, with phenolate donor, are investigated using various methodologies like, HF, B3LYP, CAM-B3LYP and ωB97xD. In this systematic study effects of various mono aromatic rings as bridges, on the response properties like, the dipole moments (μ), polarizabilities (α), hyperpolarizabilities (β) and adiabatic absorptions were analyzed using CPHF and TDDFT (or TDHF) theories. Compared to many traditional bridges, as well as without a bridge, enhanced nonlinear optical (2ND order NLO) responses were observed for these aromatically bridged zwitterions (with benzene ring as bridge ~5.3 times and ~7.9 times enhanced hyperpolarizabilities were observed compared to either the ethylene bridge or without any bridge cases, respectively). Also, many significant differences and large enhancements in response properties were observed compared to our earlier works on non-zwitterionic system (~4.3 times enhanced hyperpolarizability—benzene as bridge case). For some bridge cases, 10- to 15-fold enhanced hyperpolarizabilities were observed compared to without any bridge case. This work reports a class of non-TICT chromophores, promoting bridge aromaticity control on structure–property correlation, as a suitable and efficient chromophore design strategy to create a wide range of function molecular chromophores. Also, unidirectional natures of response properties and large dipole moments can make these zwitterions suitable 1D-molecular materials for various contemporary technological applications, as poled polymer-based materials.     

Synthesis of imidazopyridines from the morita-baylis-hillman acetates of nitroalkenes and convenient access to alpidem and zolpidem

A variety of functionalized imidazo[1,2-a]pyridines have been synthesized through a one-pot, room temperature, and reagent-free reaction between MBH acetates of nitroalkenes and 2-aminopyridines. The reaction involves a cascade inter-intramolecular double aza-Michael addition of 2-aminopyridines to MBH acetates. Our methodology is marked by excellent yield, regioselectivity and, above all, adaptability to synthesize imidazopyridine-based drug molecules such as Alpidem and Zolpidem.     

Water and other tetrahedral liquids: order, anomalies and solvation

In order to understand the common features of tetrahedral liquids with water-like anomalies, the relationship between local order and anomalies has been studied using molecular dynamics simulations for three categories of such liquids: (a)?atomistic rigid-body models for water (TIP4P, TIP4P/2005, mTIP3P, SPC/E), (b)?ionic melts, BeF(2) (TRIM model) and SiO(2) (BKS potential) and (c)?Stillinger-Weber liquids parametrized to model water (mW) and silicon. Rigid-body, atomistic models for water and the Stillinger-Weber liquids show a strong correlation between tetrahedral and pair correlation order and the temperature for the onset of the density anomaly is close to the melting temperature. In contrast, the ionic melts show weaker and more variable degrees of correlation between tetrahedral and pair correlation metrics, and the onset temperature for the density anomaly is more than twice the melting temperature. In the case of water, the relationship between water-like anomalies and solvation is studied by examining the hydration of spherical solutes (Na(+), Cl(-), Ar) in water models with different temperature regimes of anomalies (SPC/E, TIP4P and mTIP3P). For both ionic and nonpolar solutes, the local structure and energy of water molecules is essentially the same as in bulk water beyond the second-neighbour shell. The local order and binding energy of water molecules are not perturbed by the presence of a hydrophobic solute. In the case of ionic solutes, the perturbation is largely localized within the first hydration shell. The binding energies for the ions are strongly dependent on the water models and clearly indicate that the geometry of the partial charge distributions, and the associated multipole moments, play an important role. However the anomalous behaviour of the water network has been found to be unimportant for polar solvation.     

Glycal-ruthenium carbonyl clusters: Syntheses, characterization, and anticancer activity

Four new chiral ruthenium carbonyl cluster complexes Ru₃(μ-H)₂(CO)₉(L-2H) (1), Ru₃(μ-H)₂(CO)₇(L-2H)(dppm) (2), Ru₃(μ-H)₂(CO)₇(L-2H)(PPh₃)₂ (3), Ru₃(μ-H)₂(CO)₇(L-2H)(dppe) (4) containing a dehydrogenated form (L-2H) of 3,4,6-tri-O-benzyl-d-galactal (L) as a chiral ligand have been prepared and characterized. The anticancer activity of five compounds 1-4 and Ru₃(μ-H)₂(CO)₉(L-2H) 5 (L = tribenzyl glucal) against six types of human cancer cell lines was studied and compared to cisplatin. Compound 1 was chosen to produce more detailed growth curves based on overall highest activity profile. The structure of compound 2 was established by a single-crystal X-ray diffraction analysis. The structure based on triangular metal framework contains a bridging dehydrogenated tribenzyl galactal ligand bonded in a parallel μ₃-η²-bonding mode and a bridging dppm ligand. Variable-temperature NMR studies show that the two hydride ligands in compounds 1 and 2 are dynamically active on the NMR time scale at room temperature.     

Cellulose acetate nanocomposite ultrafiltration membranes tailored with hydrous manganese dioxide nanoparticles for water treatment applications

Hydrous manganese dioxide (HMO) nanoparticles incorporated cellulose acetate (CA) composite ultrafiltration (UF) membranes are prepared with the aim of improving the water permeation and BSA contaminant removal. The HMO nanoparticles are synthesized from manganese ion and characterized by FT‐IR, XRD, and FESEM. The effect of variation of HMO on CA membranes is probed using FT‐IR, EDAX, contact angle, SEM, and AFM analysis to demonstrate their chemical functionality, hydrophilicity, and morphology. CA/HMO membranes are showing the enhancement in pure water flux (PWF), water uptake, porosity, hydrophilicity, fouling resistance, BSA rejection, and flux recovery ratio (FRR). CA‐1 membrane displayed higher PWF (143.6 Lm²h^?1), BSA rejection (95.9%), irreversible fouling (93.3%), and FRR (93.3%). Overall results confirmed that the CA/HMO nanocomposite UF membranes overcome the bottlenecks and shows potential for water treatment applications.     

Interplay between H‐Bonding and Preorganization in the Evolution of Self‐Assembled Systems

Cooperative π–π interactions and H‐bonding are frequently exploited in supramolecular polymerization; however, close scrutiny of their mutual interplay has been largely unexplored. Herein, we compare the self‐assembly behavior of a series of C₂‐ and C₃‐symmetrical oligophenyleneethynylenes differing in their amide topology (N‐ or C‐centered). This subtle structural modification brings about drastic changes in their photophysical and supramolecular properties, highlighting the reciprocal impact of H‐bonding vs. preorganization on the evolution and final outcome of supramolecular systems.