Spectral Studies On Some 2-Quinolones

Spectral properties of some 2-Quinolones were investigate-ed. IR and ¹H NMR were applied to characterize the ligands. The hydrogen bond property is of important parameter for controlling the behaviour of the compounds. The N[sbnd]H, O[sbnd]H, C[dbnd]O, C[sbnd]H, and C[sbnd]N fundamental functional groups are characterized. The electronic transitions are assigned. The data are explained on the basis of molecular structure and substituents effects. The acid-base equilibria and the phenomena of tautomerism for these compounds are explained and discussed. The acid exponents (pK_OH, and pK_NH) are evaluated.     

PMR Determination of Camphor and Parachlorophenol in Camphorated Parachlorophenol

A PMR analytical procedure is described for the quantitation of camphor and parachlorophenol in camphorated parachlorophenol. The method is simple, rapid and accurate with standard deviations of ±1.13, ± 1.01 for camphor and ± 0.62, ± 0.89 for parachlorophenol, in standard mixtures and in camphorated parachlorophenol, respectively. The PMR spectrum, in addition, provides a very specific means for identification of camphor and parachlorophenol.     

A comparative study of cationic distribution in the systems Li1+5XM1−XO3 and Li1+XM1−XM′ XO3 (M=Nb,M′=Ti; M=Ta,M′=Ti,Zr, Sn)

Abstract

A comparative ferroelectric and NMR studies of the systems Li_1+5X M_1?XO₃ and Li_1+XM_1?XM^′ _XO₃ (M=Nb, M′=Ti M = Ta; M′=Ti, Zr, Sn) have indicated that plot of T_C versus composition can be qualitatively explained on the basis of cationic distribution. The strong drop of T_C has been found in systems with all cations in octahedral sites, whereas little change of T_C was observed along the solid solutions with Li-ions in interstitial tetrahedral sites.     

Response of duffing-type harvesters to band-limited noise

This paper aims to experimentally investigate the influence of stiffness-type nonlinearities on the transduction of vibratory energy harvesters (VEHs) under band-limited noise. For the purpose of the study, an energy harvester consisting of a clamped–clamped piezoelectric beam bi-morph is considered. The shape of the harvester's potential function is altered by applying a static compressive axial load at one end of the beam. The axial load permits the harvester to operate with different potential energy characteristics, namely, the mono-stable (pre-buckling) and bi-stable (post-buckling) configurations. The performance of the harvester in both the configurations is investigated and compared by tuning the harvester's oscillation frequencies around the static equilibria such that they have equal values in both scenarios. The harvester is then subjected to random base excitations of different levels, bandwidths, and center frequencies. The variance of the output voltage is measured across an arbitrary, purely resistive load and used for the purpose of performance comparison. Critical conclusions pertinent to the influence of the nonlinearity and relative performance in both configurations are presented and discussed.     

On a q-gamma and a q-beta matrix functions

The main goal of this article is to extend the concept of q-special functions of complex variable to q-special matrix functions through the study of a q-gamma and a q-beta matrix function. The q-shifted factorial, q-gamma and q-beta matrix functions are defined and some of their properties are investigated.     

A finite volume method for scalar conservation laws with stochastic time–space dependent flux functions

We propose a new finite volume method for scalar conservation laws with stochastic time–space dependent flux functions. The stochastic effects appear in the flux function and can be interpreted as a random manner to localize the discontinuity in the time–space dependent flux function. The location of the interface between the fluxes can be obtained by solving a system of stochastic differential equations for the velocity fluctuation and displacement variable. In this paper we develop a modified Rusanov method for the reconstruction of numerical fluxes in the finite volume discretization. To solve the system of stochastic differential equations for the interface we apply a second-order Runge–Kutta scheme. Numerical results are presented for stochastic problems in traffic flow and two-phase flow applications. It is found that the proposed finite volume method offers a robust and accurate approach for solving scalar conservation laws with stochastic time–space dependent flux functions.     

A scenario decomposition algorithm for 0–1 stochastic programs

We propose a scenario decomposition algorithm for stochastic 0–1 programs. The algorithm recovers an optimal solution by iteratively exploring and cutting-off candidate solutions obtained from solving scenario subproblems. The scheme is applicable to quite general problem structures and can be implemented in a distributed framework. Illustrative computational results on standard two-stage stochastic integer programming and nonlinear stochastic integer programming test problems are presented.     

On Multiplicative Invariants of Finite Reflection Groups

This article focuses on two recent results on multiplicative invariants of finite reflection groups: Lorenz (2001 Lorenz , M. ( 2001 ). Multiplicative invariants and semigroup algebras . Alg. and Rep. Theory 4 : 293 – 304 . [Google Scholar]) showed that such invariants are affine normal semigroup algebras, and Reichstein (2003 Reichstein , Z. ( 2003 ). SAGBI bases in rings of multiplicative invariants . Commentarii Math. Helvetici 78 ( 1 ): 185 – 202 .[Web of Science ®] , [Google Scholar]) proved that the invariants have a finite SAGBI basis. Reichstein (2003 Reichstein , Z. ( 2003 ). SAGBI bases in rings of multiplicative invariants . Commentarii Math. Helvetici 78 ( 1 ): 185 – 202 .[Web of Science ®] , [Google Scholar]) also showed that, conversely, if the multiplicative invariant algebra of a finite group G has a SAGBI basis, then G acts as a reflection group. There is no obvious connection between these two results. We will show that multiplicative invariants of finite reflection groups have a certain embedding property that implies both results simultaneously.     

Comparative Study of Natural Terpenoid Precursors in Reactive Plasmas for Thin Film Deposition

If plasma polymer thin films are to be synthesised from sustainable and natural precursors of chemically heterogeneous composition, it is important to understand the extent to which this composition influences the mechanism of polymerisation. To this end, a well-studied monoterpene alcohol, terpinen-4-ol, has been targeted for a comparative study with the naturally occurring mix of terpenes (viz. Melaleuca alternifolia oil) from which it is commonly distilled. Positive ion mode mass spectra of both terpinen-4-ol and M. alternifolia oil showed a decrease in disparities between the type and abundance of cationic species formed in their respective plasma environments as applied plasma power was increased. Supplementary biological assay revealed the antibacterial action of both terpinen-4-ol and M. alternifolia derived coatings with respect to S. aureus bacteria, whilst cytocompatibility was demonstrated by comparable eukaryotic cell adhesion to both coatings. Elucidating the processes occurring within the reactive plasmas can enhance the economics of plasma polymer deposition by permitting use of the minimum power, time and precursor pre-processing required to control the extent of monomer fragmentation and fabricate a film of the desired thickness and functionality.     

Exploring structure–selectivity relationships of biogenic amine GPCR antagonists using similarity searching and dynamic compound mapping

We design and analyze compound selectivity sets of antagonists with differential selectivity against seven biogenic amine G-protein coupled receptors. The selectivity sets consist of a total of 267 antagonists and contain a spectrum of in part closely related molecular scaffolds. Each set represents a different selectivity profile. Using these com- pound sets, a systematic computational analysis of structure-selectivity relationships is carried out with different 2D similarity methods including fingerprints, recursive partitioning, clustering, and dynamic compound mapping. Screening calculations are performed in a background database containing nearly four million molecules. Fingerprint searching and compound mapping are found to enrich target-selective antagonists over family-selective ones. Dynamic compound mapping effectively discriminates database compounds from GPCR antagonists and consistently retains target-selective antagonists during the final dimension extension levels. Furthermore, the widely used MACCS key fingerprint displays a strong tendency to distinguish between target- and family-selective GPCR antagonists. Taken together, the results indicate that different types of 2D similarity methods are capable of distinguishing closely related molecules having different selectivity. The reported compound benchmark system is made freely available in order to enable selectivity-oriented analyses using other computational approaches.