Multivariate dynamic information

This paper develops measures of information for multivariate distributions when their supports are truncated progressively. The focus is on the joint, marginal, and conditional entropies, and the mutual information for residual life distributions where the support is truncated at the current ages of the components of a system. The current ages of the components induce a joint dynamic into the residual life information measures. Our study of dynamic information measures includes several important bivariate and multivariate lifetime models. We derive entropy expressions for a few models, including Marshall-Olkin bivariate exponential. However, in general, study of the dynamics of residual information measures requires computational techniques or analytical results. A bivariate gamma example illustrates study of dynamic information via numerical integration. The analytical results facilitate studying other distributions. The results are on monotonicity of the residual entropy of a system and on transformations that preserve the monotonicity and the order of entropies between two systems. The results also include a new entropy characterization of the joint distribution of independent exponential random variables.     

Photolytic decarboxylation of α-arylcarboxylic acids mediated by HgF2 under a dioxygen atmosphere

Mercuric fluoride (HgF₂), as a light-sensitive inorganic compound, in the presence of dioxygen is able to convert various α-aryl- and α,α-diarylcarboxylic acids into the corresponding aldehydes and ketones selectively under photoirradiation via trapping of the benzylic radical by O₂.     

Momentum transport from current-driven reconnection in the reversed field pinch

We calculate momentum transport from tearing fluctuations in a reversed field pinch with sheared flow, considering both the effect of a single tearing mode (through quasilinear theory and MHD computation) and multiple tearing modes (through nonlinear MHD computation). A single tearing mode transports momentum, via Maxwell and Reynolds stresses, more rapidly than classical viscous forces. Moreover, the transport is enhanced by nonlinear coupling of multiple modes.     

Molecular Architecture Manipulation in Free Radical Copolymerization: An Advanced Monte Carlo Approach to Screening Copolymer Chains with Various Comonomer Sequence Arrangements

A Kinetic Monte Carlo (KMC) simulation approach has been adopted in this study to capture evolutionary events in the course of free radical copolymerization, through which batch and starved‐feed semibatch processes are compared. The implementation of the KMC code deve­loped in this work: (i) enables satisfactory control of the molecular weight of the copolymer by tracking the profiles of concentrations of macroradicals, monomers, and polymer as well as degree of polymerization, polydispersity, and chain length distribution; (ii) captures the bivariate distribution of chain length and copolymer composition; (iii) comprehensively tracks and analyzes detailed information on the molecular architecture of the growing chains, thus distinguishing between sequence length and polydispersity of chains produced in batch and starved‐feed semibatch operations; (iv) makes possible the screening of products, based on such details as the number and weight fractions of products having different comonomer units located at various positions along the copolymer chains. The aforementioned characteristics are achieved by stochastic calculations through code developed in‐house. This KMC simulator becomes a very useful tool for the development of tailored copolymers through free radical polymerization, with blocks separated with single units of a different type.

     

The X<Superscript>−</Superscript>···benzohydrazide complexes: the interplay between anion-π and H-bond interactions

The compounds containing the benzohydrazide (BH) nucleus have a variety of biological activities because of various noncovalent intermolecular interactions. The interplay between anion-π and H-bond interactions, which can affect the activity of compounds, has been investigated in ten substituted BH exposed to the chloride ion using the quantum mechanical calculations. The total interaction energy is separated into the anion-π (ΔE _Aπ) and H-bond (ΔE _HB) contributions where both interactions are presented in the complexes. The electron-withdrawing substituents (EWSs) increase |ΔE _Aπ| and decrease |ΔE _HB|, while reversed changes are observed with the electron-donating substituents (EDSs). In addition, the total binding energy (ΔE) becomes more/less negative in the presence of EWSs/EDSs. The synergetic effects of mentioned interactions and substituent effects have also been investigated using the atoms in molecules (AIM), natural bond orbital (NBO) and molecular electrostatic potential (MEP) analyses. A good correlation is found between the energy data and the Hammett constants, the minimum of electrostatic potential (V _min) and the results of population analyses.     

Inhibitory effect of safranal and crocin,two principle compounds of <Emphasis Type="Italic">Crocus sativus</Emphasis>, on fibrillation of lysozyme

A key feature in more than twenty amyloid-related diseases is the aggregation of intra-and/or extracellular misfolded proteins as amyloid fibrils. Therefore, preventing or reversing amyloid aggregation by using of small molecules is considered as useful approaches to the treatment of these diseases. We have evaluated the ability of safranal and crocin, to inhibit amyloid self-assembly of hen egg white lysozyme (HEWL), as an in vitro model system. Structural properties of HEWL in the presence of these compounds were investigated individually using thioflavin T, anilinonaphthalene-8-sulfonic acid fluorescence assays, far-UV circular dichroism and scanning electron microscopy as well as docking method. Our results showed that incubation of HEWL with either crocin or safranal at various concentrations leads a significant inhibition in the rate of amyloid formation. Docking analysis revealed crocin and safranal interact with the central hydrophobic region of lysozyme through van der Waals interaction. Hydroxyl group in crocin through hydrogen bonds connected to the several hydrophilic amino acids of lysozyme, while in safranal there are just one aldehyde group that through hydrogen bonds connected to aspartic acid in lysozyme. It can be concluded that both hydrophobic and hydrophilic groups contribute to lower lysozyme fibril accumulation.     

Module derivations on semigroup algebras

We show that for an inverse semigroup S with the set idempotents E acting on S trivially from left and by multiplication from right, any bounded module derivation from \(\ell ^1(S)\) to \(({\ell ^1(S)}/{J})^*=J^{\perp }\) is inner, where J is the closed ideal generated by elements of the form \(\delta _{set}-\delta _{st}\) with \(s,t\in S\) and \(e\in E\).     

A Spectral Method for the Electrohydrodynamic Flow in a Circular Cylindrical Conduit

This paper presents a combination of the hybrid spectral collocation technique and the spectral homotopy analysis method(SHAM for short) for solving the nonlinear boundary value problem(BVP for short) for the electrohydrodynamic flow of a fluid in an ion drag configuration in a circular cylindrical conduit. The accuracy of the present solution is found to be in excellent agreement with the previously published solution. The authors use an averaged residual error to find the optimal convergence-control parameters. Comparisons are made between SHAM generated results, results from literature and Matlab ode45 generated results, and good agreement is observed.     

Preparation and characterization of NiO nanoparticles from thermal decomposition of the [Ni(en)3](NO3)2 complex: A facile and low-temperature route

NiO nanoparticles with an average size of 15 nm were easily prepared via the thermal decomposition of the tris(ethylenediamine)Ni(II) nitrate complex [Ni(en)₃](NO₃)₂ as a new precursor at low temperature, and the nanoparticles were characterized by thermal analysis (TGA/DTA), X-ray diffraction (XRD), Fourier-transformed infrared spectroscopy (FT-IR), UV-Vis spectroscopy, BET specific surface area measurement, scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDX), transmission electron microscopy (TEM) and magnetic measurements. The magnetic measurements confirm that the product shows a ferromagnetic behavior at room temperature, which may be ascribed to a size confinement effect. The NiO nanoparticles prepared by this method could be an appropriate photocatalytic material due to a strong absorption band at 325 nm. This method is simple, fast, safe, low-cost and also suitable for industrial production of high purity NiO nanoparticles for applied purposes.