Theoretical study of the substituent effects on the S-H bond dissociation energy and ionization energy of 3-pyridinethiol: Prediction of novel antioxidant

The S-H bond dissociation enthalpies [BDE(S-H)] of a set of 5-X- and 6-X-3-pyridinethiols (X = F, Cl, CH3, OCH3, NH2, N(CH3)2, CF3, CN, and NO2) have been computed using the density functional theory based (RO)B3LYP procedure with 6-311++G(2df,2p) basis set. The effects of substituents on the BDE(S-H), proton affinity of the pyridinethiol anion [PA(S-)] and ionization energy (IE) are analyzed and their correlations with Hammett's substituent constants are examined. Subsequently, a series of 6-substituted 3-pyridinethiols have been explored to find out their antioxidant potentials. Finally, a number of 3-pyridinethiol based compounds are theoretically proposed as novel antioxidants.     

Observation of mixed-phase behavior in the Mn-doped cobaltite La0.7Sr0.3Co1−xMnxO3 (x=0-0.5)

Studies on La_0.7Sr_0.3Co_1−xMn_xO₃ (x=0-0.5) compounds evidence that the interaction between Mn and Co ions in this system is antiferromagnetic super-exchange and not ferromagnetic (FM) double-exchange (DE). As a result, antiferromagnetism and magnetic glassiness develop steadily with increasing Mn content and the system becomes a spin glass at x∼0.1. Analyses of high-field magnetization data indicate that the system consists of two major phases: a metallic FM phase which magnetically saturates in rather low field, and an insulating non-FM phase which has a linear dependence of magnetization on magnetic field. In the low doping regime, the fraction of the non-FM component expands with temperature at the expense of the FM phase and becomes maximal at T_C. Ferromagnetism reappears in highly doped (x≥0.2) compounds due to the presence of DE interaction between the Mn ions. The small volume fraction of the FM phase derived from the M(H) data in high-field region supports the coexistence of insulating and FM behaviors in the highly doped samples.     

New Convolutions for Quadratic-Phase Fourier Integral Operators and their Applications

We obtain new convolutions for quadratic-phase Fourier integral operators (which include, as subcases, e.g., the fractional Fourier transform and the linear canonical transform). The structure of these convolutions is based on properties of the mentioned integral operators and takes profit of weight-functions associated with some amplitude and Gaussian functions. Therefore, the fundamental properties of that quadratic-phase Fourier integral operators are also studied (including a Riemann–Lebesgue type lemma, invertibility results, a Plancherel type theorem and a Parseval type identity). As applications, we obtain new Young type inequalities, the asymptotic behaviour of some oscillatory integrals, and the solvability of convolution integral equations.     

Global infimum of strictly convex quadratic functions with bounded perturbations

The problem of minimizing [(f)\tilde]=f+p{\tilde f=f+p} over some convex subset of a Euclidean space is investigated, where f(x) = x ^T Ax + b ^T x is strictly convex and |p| is only assumed to be bounded by some positive number s. It is shown that the function [(f)\tilde]{\tilde f} is strictly outer γ-convex for any γ > γ*, where γ* is determined by s and the smallest eigenvalue of A. As consequence, a γ*-local minimal solution of [(f)\tilde]{\tilde f} is its global minimal solution and the diameter of the set of global minimal solutions of [(f)\tilde]{\tilde f} is less than or equal to γ*. Especially, the distance between the global minimal solution of f and any global minimal solution of [(f)\tilde]{\tilde f} is less than or equal to γ*/2. This property is used to prove a roughly generalized support property of [(f)\tilde]{\tilde f} and some generalized optimality conditions.     

No-gap optimality conditions for an optimal control problem with pointwise control-state constraints

An optimal control problem with pointwise mixed constraints of the instationary three-dimensional Navier–Stokes–Voigt equations is considered. We derive second-order optimality conditions and show that there is no gap between second-order necessary optimality conditions and second-order sufficient optimality conditions. In addition, the second-order sufficient optimality conditions for the problem where the objective functional does not contain a Tikhonov regularization term are also discussed.     

New Results on Henig Proper Generalized Vector Quasiequilibrium Problems

New sufficient conditions are given for the existence of solutions of a Henig proper generalized vector quasiequilibrium problem with moving cones. They are established by a new scalarizing approach, which is based on a suitable nonlinear scalarization function, proposed recently for set-valued maps in Sach and Tuan (J. Optim. Theory Appl. 157:347–364 (2013)). Examples are given to illustrate our main results.     

Traveling waves in discrete models of biological populations with sessile stages

A common approach to describing invasions of non-native species into previously unoccupied habitat is to consider the speed of population expansion and the existence of traveling waves. Typical existence theorems for traveling waves require some compactness properties of the next-generation operator. Many realistic modeling assumptions, however, give rise to non-compact operators; for example the occurrence of sessile stages during the life cycle of an individual. Recent results have extended the existence theory of traveling waves to a large class of weakly compact operators, but conditions can be difficult to check and not easily accessible to theoretical ecologists. In this paper, we give a new proof for the existence of traveling waves in a large class of equations where the next generation operator is not compact, but rather the sum of an integral operator and a contraction. We illustrate our proof with a model for the dispersal of a plant species with a seed-bank and a model for dispersal of stream insects with larval stages.     

The optical properties and energy transition process in nanocomposite of polyvinyl-pyrrolidone polymer and Mn-doped ZnS

This study has been carried out on the optical properties of polyvinyl-pyrrolidone (PVP), the energy transition process in nanocomposite of PVP capped ZnS:Mn nanocrystalline and the influence of the PVP concentration on the optical properties of the PVP capped ZnS:Mn nanocrystalline thin films synthesized by the wet chemical method. The microstructures of the samples were investigated by X-ray diffraction, the atomic absorption spectroscopy, and transmission electron microscopy. The results showed that the prepared samples belonged to the sphalerite structure with the average particle size of about 2–3 nm. The optical properties of samples are studied by measuring absorption, photoluminescence (PL) spectra and time-resolved PL spectra in the wavelength range from 200 to 700 nm at 300 K. From data of the absorption spectra, the absorption edge of PVP polymer was found about of 230 nm. The absorption edge of PVP capped ZnS:Mn nanoparticles shifted from 322 to 305 nm when the PVP concentration increases. The luminescence spectra of PVP showed a blue emission with peak maximum at 394 nm. The luminescence spectra of ZnS:Mn–PVP exhibits a blue emission with peak maximum at 437 nm and an orange–yellow emission of ion Mn²⁺ with peak maximum at 600 nm. While the PVP coating did not affect the microstructure of ZnS:Mn nanomaterial, the PL spectra of the PVP capped ZnS:Mn samples were found to be affected strongly by the PVP concentration.     

Accuracy Improvement in the Measurement of the Non-Linear Coefficient of Optical Fibers Based on Self-Phase Modulation

Abstract

A novel and simple procedure to improve the accuracy of the measurement of the third-order Kerr non-linear coefficient of optical fibers based on self-phase modulation is described. It includes an efficient method to identify the chirp of the input pulse. A standard single-mode fiber and a highly non-linear microstructure chalcogenide fiber have been measured. The accuracy of the measurement is increased to ±5% instead of ±19% with the classical self-phase modulation method in this case.