On the variety of triangles for a hyper-Kähler fourfold constructed by Debarre and Voisin

We study the similarities between the Fano varieties of lines on a cubic fourfold, a hyper-Kähler fourfold studied by Beauville and Donagi, and the hyper-Kähler fourfold constructed by Debarre and Voisin in [3]. We exhibit an analog of the notion of “triangle” for these varieties and prove that the 6-dimensional variety of “triangles” is a Lagrangian subvariety in the cube of the constructed hyper-Kähler fourfold.     

Oxotitanium(IV) complexes of some bis‐unsymmetric Schiff bases: Synthesis,structural elucidation and biomedical applications

A number of oxotitanium(IV) complexes of the type TiOL with bis‐unsymmetric dibasic tetradentate Schiff base (LH₂) containing ONNO donor atoms have been synthesized. Mono‐Schiff base (OPD‐HNP) was prepared by the condensation of 1:3 molar ratio of 2‐hydroxy‐1‐naphthaldehyde (HNP) with o‐phenylenediamine (OPD). Dibasic unsymmetric tetradentate diamine Schiff bases were prepared by the reaction of OPD‐HNP with 2‐hydroxyacetophenone, 2‐hydroxypropeophenone, benzoylacetone, acetylacetone and ethylacetoacetate. Further, titanylacetylacetonate was reacted with these ligands to obtain their metal complexes. On the basis of analytical and physiochemical data, the formation of complexes as TiOL was suggested having square pyramidal geometry. Quantum mechanical approach also confirmed this geometry. The assessment of the synthesized ligands and their complexes showed that some behave as good inhibitors of mycelial growth against selected phytopathogic fungi but weak inhibitors against some selected bacteria. A few of them also showed antioxidant properties.     

Size‐guided multi‐seed heuristic method for geometry optimization of clusters: Application to benzene clusters

Since searching for the global minimum on the potential energy surface of a cluster is very difficult, many geometry optimization methods have been proposed, in which initial geometries are randomly generated and subsequently improved with different algorithms. In this study, a size‐guided multi‐seed heuristic method is developed and applied to benzene clusters. It produces initial configurations of the cluster with n molecules from the lowest‐energy configurations of the cluster with n − 1 molecules (seeds). The initial geometries are further optimized with the geometrical perturbations previously used for molecular clusters. These steps are repeated until the size n satisfies a predefined one. The method locates putative global minima of benzene clusters with up to 65 molecules. The performance of the method is discussed using the computational cost, rates to locate the global minima, and energies of initial geometries. © 2018 Wiley Periodicals, Inc.     

Generalization of the Kelvin equation for arbitrarily curved surfaces

Capillary condensation, which takes place in confined geometries, is the first-order vapor-to-liquid phase transition and is explained by the Kelvin equation, but the equation's applicability for arbitrarily curved surface has been long debated and is severe problem. Recently, we have proposed generic dynamic equations for moving surfaces. Application of the equations to the vapor/fluid interfaces in chemical equilibrium conditions nearly trivially solves the generalization problem for the Kelvin equation. The equations are universally true for any surfaces: atomic, molecular, micro or macro scale, real or virtual, Riemannian or pseudo-Riemannian, active or passive.     

Synthesis,Characterization and Evaluation of the Antibacterial and Antitumor Activity of HalogenatedSalen Copper (II) Complexes derived from Camphoric Acid

Platinum metal complexes are the most common chemotherapeutics currently used in cancer treatment. However, the frequent adverse effects, as well as acquired resistance by tumor cells, urge the development of effective alternatives. In the recent past, copper complexes with Schiff base ligands have emerged as good alternatives, showing interesting results. Accordingly, and in continuation of previous studies in this area, three new camphoric acid-derived halogenated salen ligands and their corresponding Cu (II) complexes were synthesized and their antitumor activity was evaluated in order to determine the influence of the type and number of halogens present (Br, Cl). The in vitro cytotoxic activity was screened against colorectal WiDr and LS1034 and against breast MCF-7 and HCC1806 cancer cell lines. The results proved the halogenated complexes to be very efficient, the tetrachlorinated Cu (II) complex being the most promising, presenting IC₅₀ of 0.63–1.09 μM for the cell lines studied. The complex also shows selectivity to colorectal cancer cells compared to non-tumor colon cells. It is worth highlighting that the tetrachlorinated Cu (II) complex, our most efficient complex, shows a significantly more powerful antitumor effect than the reference drugs currently used in conventional chemotherapy. The halogenated salen and corresponding complexes were also screened for their antimicrobial activity against four bacterial species-Staphylococcus aureus, Enterococcus faecalis, Escherichia coli and Pseudomonas aeruginosa-and four fungal species-Candida albicans, Candida glabrata, Aspergillus fumigatus and Alternaria alternata. The compounds were found to exhibit moderate to strong antibacterial activity against the bacterial strains studied. NMR studies and theoretical calculations provided some insight into the structure of the ligands and copper complexes. Considering the results presented herein, our work validates the potential use of copper-based chemotherapeutics as alternatives for cancer treatment.     

A new class of conformable spectral observers for signal reconstruction

In this work, the design of spectral observers for signal reconstruction based on Kalman filters is performed and evaluated. The conformable derivative and the beta‐derivative were used to design the Kalman filters. Both derivatives satisfy the same formulas of the classical derivation, eg, the chain rule. The derivative order, the Ricatti equation parameters, and the observers tuning parameters were optimized using an optimization algorithm based on the bat's echolocation behavior (Bat algorithm). The simulation results showed the advantages of using the proposed observers for the signal reconstruction.     

A computational method for geometric optimization of enhanced heat transfer devices based upon entropy generation minimization

A computational fluid dynamics‐based optimization methodology is developed, appropriate for the geometric optimization of enhanced heat transfer devices based upon the principle of entropy generation minimization, in which the objective function is evaluated from a flow field obtained by computational simulation. A quasi‐Newton optimization procedure is employed, with computation of the objective function gradients based upon a finite difference approach. The optimization procedure is developed to be general with regard to the choice of objective function, the details of the problem under consideration, and the computational methodology employed in solving the fluid flow and heat transfer problems. A novel implementation of a Taylor series‐based procedure for the fast solution of nearby problems is presented, which is found to greatly benefit the efficiency of the present methodology. Finally, a numerical experiment is presented, illustrating the use of the present method in the geometric optimization of a practical enhanced heat transfer device on the basis of the criterion of entropy generation minimization. The optimization of the fin spacing of a simple plate fin heat sink is considered, and a comparison of the computational results with results obtained by analytical optimization based upon empirical friction factor and Nusselt number correlations is given. Copyright © 2012 John Wiley & Sons, Ltd.     

Spectral and computational chemistry studies for the optimization of geometry of dioxomolybdenum(VI) complexes of some unsymmetrical Schiff bases as antimicrobial agent

Abstract

This analysis highlights the design, spectroscopic characterization and quantum mechanical calculation of some new dioxomolybdenum(VI) complexes of some dibasic tetradentate Schiff bases. Ligands were derived from mono 5-bromosalicylaldehyde-orthophenylenediamine (^BrSal-OPD) and different 2-hydroxyketone derivatives. The characterization was performed by elemental analysis, FTIR, electronic, ¹H NMR and mass spectra, magnetic and molar conductance studies. Structure of the ligands and complexes were designed depending on experimental data and computational studies. According to all data, distorted octahedral geometry was proposed where oxygen atoms are in cis position. Prepared complexes exhibit moderate antimicrobial properties when evaluated against some pathogenic bacteria and fungi. Pharmacokinetic parameters were calculated to search their biological action, for example, absorption, distribution, metabolism, excretion, and toxicity.