Comparative vibrational spectroscopic study of 1,3-diacetylbenzene and 2,6-diacetylpyridine aided with density functional calculation

Comparative studies of the Raman and infrared spectra of 1,3-diacetylbenzene and 2,6-diacetylpyridine have been made. The spectra are interpreted with the aid of normal mode analysis following full structure optimization based on the density functional method using different levels of theories and various basis sets combination. The unscaled DFT LSDA frequencies approximate the experimental ones in much more uniform fashion than B3LYP or B3PW91 theories do. Nevertheless the use of overall scale factor leads to further significant improvement with less than 2% error. The scaled B3PW91 6-31G result is best, even though LSDA 6-311G frequencies are superior to the B3PW91 ones before scaling. While making complete assignments of vibrational wavenumbers on the basis of potential energy distribution, some interesting observation in the vibrational spectra of these two molecules have been noticed. Instances of Fermi resonances between fundamentals and some combination modes of vibration have also been ascertained. Following the quantum chemical calculation optimized geometries of the both molecules are predicted. The theoretical global minimum energy calculation helps to find the structural symmetries of the molecules.     

Polymer-stabilized colloidal gold: a convenient method for the synthesis of nanoparticles by a UV-irradiation approach

This study describes a simple and convenient method for the preparation of polymer-stabilized colloidal gold by means of an ultra-violet (UV) irradiation technique. Methoxy polyethylene glycol (MPEG) acts as the reducing agent in the presence of the UV irradiation towards gold ions and also acts as the stabilizer of gold particles. The gradual broadening of the UV-visible spectra of the stabilized gold system reflects the formation of larger particles with a longer period of exposure to the UV radiation. PACS 87.20.Dd; 81.16.Hc; 81.07.-b; 78.67.-n; 82.35.Np     

Stein’s method for concentration inequalities

We introduce a version of Stein’s method for proving concentration and moment inequalities in problems with dependence. Simple illustrative examples from combinatorics, physics, and mathematical statistics are provided.      

Optimal harvesting and complex dynamics in a delayed eco-epidemiological model with weak Allee effects

In this article, an eco-epidemiological system with weak Allee effect and harvesting in prey population is discussed by a system of delay differential equations. The delay parameter regarding the time lag corresponds to the predator gestation period. Mathematical features such as uniform persistence, permanence, stability, Hopf bifurcation at the interior equilibrium point of the system is analyzed and verified by numerical simulations. Bistability between different equilibrium points is properly discussed. The chaotic behaviors of the system are recognized through bifurcation diagram, Poincare section and maximum Lyapunov exponent. Our simulation results suggest that for increasing the delay parameter, the system undergoes chaotic oscillation via period doubling. We also observe a quasi-periodicity route to chaos and complex dynamics with respect to Allee parameter; such behavior can be subdued by the strength of the Allee effect and harvesting effort through period-halving bifurcation. To find out the optimal harvesting policy for the time delay model, we consider the profit earned by harvesting of both the prey populations. The effect of Allee and gestation delay on optimal harvesting policy is also discussed.     

A new model for strange stars

In the present work, we attempt to find a new class of solutions for the spherically symmetric perfect fluid sphere by employing the homotopy perturbation method (HPM), a new tool via which the mass polynomial function facilitates to tackle the Einstein field equations. A set of interior solutions found on the basis of the simplest MIT bag model equation of state in the form \(p=\frac{1}{3}(\rho -4B)\) where B is the bag constant. The proposed interior metric for the stellar system is consistent with the exterior Schwarzschild spacetime on the boundary. In addition, we also conduct a detailed study on different tests, viz. the energy conditions, TOV equation, adiabatic index, Buchdahl limit, etc., to verify the physical validity of the proposed model. The numerical value of the used parameters are predicted for different strange star candidates, for different chosen values of the bag constant. In a nutshell, by exploiting HPM technique first time ever in the field of relativistic astrophysics, we have predicted in the present literature a singularity-free and stable stellar model which is suitable to describe ultra-dense objects, like strange (quark) stars.     

Validated scale-up procedure to predict blockage condition for fluidized dense-phase pneumatic conveying systems

This paper presents results of an ongoing investigation into modelling fluidized dense-phase pneumatic conveying of powders. For the reliable design of dense-phase pneumatic conveying systems, an accurate estimation of the blockage boundary condition or the minimum transport velocity requirement is of sig- nificant importance. The existing empirical models for fine powder conveying in fluidized dense-phase mode are either based on only a particular pipeline and product or have not been tested for their accuracy under a wide range of scale-up conditions. In this paper, a validated test design procedure has been devel- oped to accurately scale-up the blockage boundary with the help of a modelling format that employs solids loading ratio and Froude number at pipe inlet conditions using conveying data of two different samples of fly ash, electro-static precipitation （ESP） dust and cement （particle densities： 2197-3637 kgJm3; loose poured bulk densities： 634-1070kg/m3; median size： 7-30 l~m）. The developed models （in power func- tion format） have been used to predict the blockage boundary for larger diameter and longer pipelines （e.g. models based on 69 mm I.D. ~ 168 m long pipe have been scaled up to 105 mm I.D. and 554 m length）. The predicted blockage boundaries for the scale-up conditions were found to provide better accuracy compared to the existing models.     

Elastic wave field computation in multilayered nonplanar solid structures: a mesh-free semianalytical approach

Multilayered solid structures made of isotropic, transversely isotropic, or general anisotropic materials are frequently used in aerospace, mechanical, and civil structures. Ultrasonic fields developed in such structures by finite size transducers simulating actual experiments in laboratories or in the field have not been rigorously studied. Several attempts to compute the ultrasonic field inside solid media have been made based on approximate paraxial methods like the classical ray tracing and multi-Gaussian beam models. These approximate methods have several limitations. A new semianalytical method is adopted in this article to model elastic wave field in multilayered solid structures with planar or nonplanar interfaces generated by finite size transducers. A general formulation good for both isotropic and anisotropic solids is presented in this article. A variety of conditions have been incorporated in the formulation including irregularities at the interfaces. The method presented here requires frequency domain displacement and stress Green's functions. Due to the presence of different materials in the problem geometry various elastodynamic Green's functions for different materials are used in the formulation. Expressions of displacement and stress Green's functions for isotropic and anisotropic solids as well as for the fluid media are presented. Computed results are verified by checking the stress and displacement continuity conditions across the interface of two different solids of a bimetal plate and investigating if the results for a corrugated plate with very small corrugation match with the flat plate results.     

Azadirachta indica leaves mediated green synthesized copper oxide nanoparticles induce apoptosis through activation of TNF-α and caspases signaling pathway against cancer cells

Green nanotechnology elucidates highly prioritized anticancer activity. We synthesized Copper oxide nanoparticles (CuONPs) using leaves of Azadirachta indica (A. indica) plants and studied the molecular mechanism of cancer cell apoptosis. After their synthesis, with the help of expository tools like Fourier transform infrared spectroscopy (FT-IR), Transmission electron microscopy (TEM), Dynamic light scattering (DLS) and surface zeta potential we confirmed the successful synthesis of CuONPs. Here, crystalline structure of green synthesized CuONPs of 36?±?8?nm size and spherical shape was able to kill MCF-7 and Hela cells, estimated by MTT assay. Successful internalization of Cu⁺² ions inside the cell was estimated by the atomic absorption study. Cellular uptake of Cu⁺² ions inflicted significant Reactive Oxygen Species (ROS) generation inside the cancer cells, thereby leading to DNA fragmentation as observed by DAPI staining. In in vivo model, CuONPs reduced the breast tumor volume in Balb/C mice and increased the mean survival time through the alteration of pro-inflammatory cytokines level. In case of both in vivo and in vitro models, CuONPs altered the pro-inflammatory cytokine level and pro-apoptotic protein expressions. In future, green synthesized CuONPs might be beneficial for its application as an anticancer drug in in vivo (mice model) and in vitro, though further study is needed on its toxicity.     

Contractive Annulation: A Strategy for the Synthesis of Small,Strained Cyclophanes and Its Application in the Synthesis of [2](6,1)Naphthaleno[1]paracyclophane

A new synthetic strategy (contractive annulation) for the synthesis of highly strained cyclophanes has been conceived and its viability has been demonstrated through a nine‐step synthesis of [2](6,1)naphthaleno[1]paracyclophane from [2.2]paracyclophane.