Necessary and Sufficient Conditions for Weak Quasi Efficiency in Nonsmooth Multiobjective Problems

In this article, a multiobjective problem with a feasible set defined by inequality, equality and set constraints is considered, where the objective and constraint functions are locally Lipschitz. Several constraint qualifications are given and the relations between them are analyzed. We establish Kuhn-Tucker and strong Kuhn-Tucker necessary optimality conditions for (weak) quasi e?ciency in terms of the Clarke subdifferential. By using two new classes of generalized convex functions, su?cient conditions for local (weak) quasi e?cient are also provided. Furthermore, we study the Mond-Weir type dual problem and establish weak, strong and converse duality results.     

BF3.SiO2: An efficient heterogeneous alternative for regio-chemo and stereoselective claisen-schmidt condensation

Under solvent free conditions between 40-50 °C, BF₃.SiO₂, a mild solid acid catalyst, is applied to regio-chemo and stereoselective Claisen-Schmidt condensation. The procedure is very simple and the products are isolated with an easy workup in good to excellent yields.     

Nano-cellulose-OSO<Subscript>3</Subscript>H as a new,green, and effective nano-catalyst for one-pot synthesis of pyrano [4,3-<Emphasis Type="Italic">b</Emphasis>] pyrans

A facile, green, and efficient method has been developed for the synthesis of biologically important pyrano [4,3-b] pyrans in the presence of nano-cellulose-OSO₃H as a new solid acid catalyst. The reaction involves the use of 4-hydroxy-6-methyl-2H-pyran-2-one, malononitrile, and aldehydes. A wide range of aldehydes is compatible in this reaction, producing excellent yields in short time. The morphology of nano-catalyst (nano-cellulose-OSO₃H) was observed using a scanning electron microscopy (SEM). The cellulose-OSO₃H surface was studied by the energy dispersive X-ray spectroscopy (EDX) method to find out the chemical composition. The decomposition steps and thermal stability of the catalyst were investigated by thermal analysis techniques (TGA/DTG). In addition, the vibrational spectrum analysis (FT-IR) and X-ray diffractogram (XRD) of the catalyst have been performed.     

Photocatalytic Performance of H6P2W18O62/TiO2 Nanocomposite Encapsulated into Beta Zeolite under UV Irradiation in the Degradation of Methyl Orange

In this work, neat and supported H₆P₂W₁₈O₆₂ into nanocage of β‐zeolite were synthesized. However, H₆P₂W₁₈O₆₂ into nanocage of β‐zeolite was synthesized via template synthesis method. In addition, TiO₂ was supported on H₆P₂W₁₈O₆₂/β zeolite by impregnation method. The obtained materials were characterized by XRD, FT‐IR, UV‐Vis, FESEM and EDS techniques. Also, W and Ti contents of the catalyst were determined by ICP and EDS technique. The results reveal that the photocatalyst performance depends on catalyst loading, pH effect, and methyl orange concentration. Photocatalytic degradation of methyl orange follows a pseudo‐first order kinetic. The chemical oxygen demand (COD) experimental proved mineralization of methyl orange. Another reason for degradation and mineralization of methyl orange is the absence of hydrazine at the end of reaction which is one of the photodecolorization products. The plausible mechanism for photodegradation of MO was proposed.     

Influence of substitution on the strength and nature of CH···N hydrogen bond in XCCH···NH3 complexes

The effect of substitution on the strength and nature of CH···N hydrogen bond in XCCH···NH₃ (X = F, Cl, Br, OH, H, Me) and NCH···NH₃ complexes were investigated by quantum chemical calculations. Ab initio calculations were performed using MP2 method with a wide range of basis sets. With tacking into account the BSSE and ZPVE, the values of BEs decrease. Replacement of the nonparticipatory hydrogen atom of HCCH by the electronegative atoms (F, Cl, and Br), lead to the BEs increases. The BE corresponding to the replacement of the nonparticipatory hydrogen atom of HCCH by the OH and CH₃ groups decreases. A far greater enhancement of the interaction energy arises from replacement of HCCH by the more acidic HCN. The natural bond orbital analysis and the Bader's quantum theory of atoms in molecules were also used to elucidate the interaction characteristics of these complexes. The electrostatic nature of H‐bond interactions is predicted from QTAIM analysis. In addition, the relationship between the isotropic and anisotropic chemical shifts of the bridging hydrogen and binding energy of complexes as well as electron density at N···H BCPs were investigated. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011     

Multiresidue determination of pesticides from aquatic media using polyaniline nanowires network as highly efficient sorbent for microextraction in packed syringe

A simple, rapid and sensitive method based on microextraction in packed syringe (MEPS), in combination with gas chromatography–mass spectrometry (GC–MS) was developed. Polyaniline (PANI) nanowires network was synthesized and used as sorbent of MEPS for the multiresidue determination of selected analytes from triazine, organochlrorine and organophosphorous pesticides in aqueous samples. The PANI nanowires network was prepared using soft template technique and its characterization was studied by scanning electron microscopy (SEM). The presence of micelles in this methodology showed to be an important parameter in shaping the growing polymer. Hexadecyltrimethylammonium bromide (HTAB) was used as structure directing agent in PANI preparation procedure and this was led to the formation of nanowires with diameters ranging from 35 nm to 45 nm. The synthesized PANI nanowires network showed higher extraction capability in comparison with the bulk PANI. Important parameters influencing the extraction and desorption processes including desorption solvent, elution volume, draw–eject cycles of sample, draw–eject mode, pH effect and amount of sorbent were optimized. Limits of detection were in the range of 0.07–0.3 ng mL⁻¹ using time scheduled selected ion monitoring (SIM) mode. The linearity of method was in the range from 0.5–200 ng mL⁻¹ to 0.2–1000 ng mL⁻¹. The method precision (RSD %) with three replicates were in the range of 5.3–18.4% at the concentration level of 5 ng mL⁻¹. The developed method was successfully applied to the Zayandeh-rood river water samples and the matrix factor obtained for the spiked real water samples were in the range of 0.79–0.94.     

The reduction of rotational ambiguity in soft-modeling by introducing hard models

Rotational ambiguity is a major problem in the application of soft-modeling analysis to a variety of multivariate mixture resolution problems and particularly important in the analysis of kinetic data. Soft-modeling analyses rely on constraints that restrict the concentration profiles and/or the spectral responses of all components. The main goal of this work is to demonstrate how a hard-modeling constraint on concentration profiles drastically decreases the extent of the rotational ambiguity. Therefore, in the present paper the discussion is focused on systems in which hard-modeling information is available. The results of simulated examples reveal that the utilized hard constraint decreases the rotational ambiguity in estimated concentration profile even components that do not take part in the explicit model. In addition, the rate constant of known reaction is determined in this method.     

A mechanistic insight into caspase-7 inhibition by BIR1-2 domains of XIAP and cIAP1

Previous studies failed to demonstrate any role for the BIR1 domain of the inhibitor of apoptosis proteins (IAPs) in inhibition of executioner caspases. In this study, XIAP-BIR1-2 and c-IAP1-BIR1-2 domains have been used to investigate the role of BIR1 in the inhibition of caspase-7. Kinetic analysis confirmed that caspase-7 was inhibited in an uncompetitive manner at lower concentrations of XIAP-BIR1-2, whereas the inhibition was switched to the mixed type mode at higher concentrations of the inhibitor. In contrast, cIAP1-BIR1-2 inhibited caspase-7 in a mixed type mode at all examined concentrations. These data suggest that the presence of BIR1 is essential for inhibition of caspase-7 by cIAP1. Far-UV CD and fluorescence spectroscopy experiments showed that despite similar secondary structures, XIAP-BIR1-2 and cIAP1-BIR1-2 have different biophysical properties. BIR1-2 domain of XIAP was found to be more flexible than cIAP1, which may be the reason behind differences in their kinetic properties.     

The knockout reaction of <Superscript>15</Superscript>C on a <Superscript>9</Superscript>Be target at intermediate energies

In this work, neutron knockout reactions of ¹⁵C on a ⁹Be target at energy 103 and 250 MeV/nucleon are studied. Using the Eikonal approximation of the Glauber model, total neutron removal cross sections, the stripping and diffractive cross sections as well as ¹⁴C longitudinal momentum distributions are determined in both ¹⁵C ground state and exited states of the wave function. We compared the results of our calculations with the available experimental data obtained recently. The calculated cross sections of ¹⁵C and ¹⁴C reactions, as well as the momentum distribution are in relatively good agreement with available data.