Polycyclic aromatic hydrocarbons in C8 isomer aromatic feed: analysis by GC, GC/MS, and GC/FTIR techniques

Polycyclic aromatic hydrocarbons (PAHs), apart from their carcinogenic and mutagenic nature, create many problems in the petrochemical industry due to their tendency toward carbonization. Compounds in C8 aromatic isomer feed are analyzed by means of sample concentration, followed by separation of individual compounds by gas chromatography on a stainless steel OV-101 phase capillary column and identification by gas chromatography/mass spectrometry and gas chromatography/Fourier transform infrared spectroscopy. Various compounds belonging to different classes (mainly monocyclic, dicyclic, and tricyclic aromatics), oxygenated aromatics, and aliphatic saturates are quantified in the concentrated hydrocarbon residue of C8 isomer feed. Both unsubstituted and alkyl substituted ring type compounds are present. Concentrations obtained for PAH compounds in the C8 isomer feed range from 0.2 to 0.42 micrograms/mL.     

Nonstandard perturbation approximation and travelling wave solutions of nonlinear reaction diffusion equations

This paper deals with the construction of a nonstandard numerical method to compute the travelling wave solutions of nonlinear reaction diffusion equations at high wave speeds. Related general properties are studied using the perturbation approximation. At high wave speed the perturbation parameter approaches to zero and the problem exhibits a multiscale character. That is, there are thin layers where the solution varies rapidly, while away from these layers the solution behaves regularly and varies slowly. Most of the conventional methods fail to capture this layer behavior. Thus, the quest for some new numerical techniques that may handle the travelling wave solutions at high wave speeds earns relevance. In this paper, one such parameter robust nonstandard numerical scheme is constructed, in the sense that its numerical solution converges in the maximum norm to the exact solution uniformly well for all finite wave speeds. To overcome the difficulty due to the nonlinearity, the problem is linearized using the quasilinearization process followed by nonstandard finite difference discretization. An extensive amount of analysis is carried out which uses a suitable decomposition of the error into smooth and singular component and a comparison principle combined with appropriate barrier functions. The error estimates are obtained, which ensures uniform convergence of the method. A set of numerical experiment is carried out in support of the predicted theory that validates computationally the theoretical results. © 2007 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq, 2007     

A fast, inexpensive, and safe method for residue analysis of meptyldinocap in different fruits by liquid chromatography/tandem mass spectrometry

An analytical method is reported for residue analysis of the fungicide meptyldinocap in different fruit matrixes that involves extraction with ethyl acetate, hydrolysis of the residues with ethanolamine, and determination by LC/MS/MS. The method involves extraction of 10 g sample with 10 mL ethyl acetate; evaporation of the ethyl acetate phase to dryness, and subsequent hydrolysis of the residues to 4,6-dinitro-2-(1-methylheptyl) phenol on reaction with 1% ethanolamine. The pH of this hydrolyzed product was neutralized with formic acid and analyzed by LC/MS/MS. The hydrolysis reaction followed pseudo-first-order kinetics, and the reaction product was spectroscopically confirmed as 2-(1-methylheptyl)-4,6-dinitrophenol. The method offered > 80% recoveries at an LOQ of 10 ng/g for grape and mango, 25 ng/g for pomegranate with intralaboratory Horwitz ratio < 0.5, and measurement uncertainties < 10% at LOQ levels. Considering first-order rate kinetics, activation energy, enthalpy of activation, and entropy of activation varied as solvent > mango > grape > pomegranate. Free energy of activation at 298 K was higher than at 280 K and was similar for solvent and three matrixes at both temperatures.     

A completely iterative method for the infinite domain electrostatic problem with nonlinear dielectric media

We present an iterative method for the solution of the exterior all-space electrostatic problem for nonlinear dielectric media. The electric potential is specified on interior boundaries and the electric field decays at infinity. Our approach uses a natural variational formulation based on the total energy of the nonlinear dielectric medium subject to boundary conditions. The problem is decomposed into an exterior calculation and an interior calculation with the boundary-specified electric potentials imposed as constraints between them. Together, these enable an iterative method that is based on the variational formulation. In contrast to direct solution of the electrostatic problems, we avoid the construction, storage and solution of dense and large linear systems. This provides important advantages for multiphysics problems that couple the linear electrostatic Poisson problem to nonlinear physics: the latter necessarily involves iterative approaches, and our approach replaces a large number of direct solves for the electrostatics with an iterative algorithm that can be coupled to the iterations of the nonlinear problem. We present examples applying the method to inhomogeneous, anisotropic nonlinear dielectrics. A key advantage of our variational formulation is that we require only the free-space, isotropic, homogeneous Greens function for all these settings.     

Trapping dynamics of diindenoperylene (DIP) in self-assembled monolayers using molecular simulation

All-atom Molecular Dynamics simulation methods employing a well-tested intermolecular potential model, MM3 (Molecular Mechanics 3), demonstrate the propensity for diindenoperylene (DIP) molecules to insert between molecules of a self-assembled monolayer (SAM) during a deposition process intended to grow a thin film of this organic semiconductor molecule onto the surface of self-assembled monolayers. The tendency to insert between SAM molecules is fairly prevalent at normal growth temperatures and conditions, but is most strongly dependent on the density and the nature of the SAM. We posit the existence of an optimal density to favor surface adsorption over insertion for this system. DIP is less likely to insert in fluorinated SAMs, like FOTS (fluorooctatrichlorosilane), than its unfluorinated analog, OTS (octatrichlorosilane). It is also less likely to insert between shorter SAMs (e.g., less insertion in OTS than ODTS (octadecyltrichlorosilane)). Very short length, surface-coating molecules, like HDMS (hexamethyldisilazane), are more likely to scatter energetic incoming DIP molecules with little insertion on first impact (depending on the incident energy of the DIP molecule). Grazing angles of incidence of the depositing molecules generally favor surface adsorption, at least in the limit of low coverage, but are shown to be dependent on the nature of the SAM. The validity of these predictions is confirmed by comparison of the predicted sticking coefficients of DIP at a variety of incident energies on OTS, ODTS, and FOTS SAMs with results obtained experimentally by Desai et al. (2010) [23]. The simulation predictions of the tendency of DIP to insert can be explained, in large part, in terms of binding energies between SAM and DIP molecules. However, we note that entropic and stochastic events play a role in the deposition outcomes. Preliminary studies of multiple deposition events, emulating growth, show an unexpected diffusion of DIP molecules inserted within the SAM matrix in a clear attempt of the DIP molecules to aggregate together.     

A facile strategy for the fabrication of uniform CdS nanowires with high yield and its controlled morphological growth with the assistance of PEG in hydrothermal route

A series of novel wurtzite cadmium sulphide (CdS) nanowires with uniform diameter were synthesized by using a rapid and simple solvothermal route. CdS nano structures with certain morphology could be selectively produced by only varying the concentration of poly ethylene glycol (PEG) as a surfactant in the reaction system with cadmium acetate, sulphur powder and ethelynediamine (EDA). We extensively studied UV-vis absorption spectra, photoluminescence spectra after confirming CdS nanowires with diameter 24-25 nm and length ranging up to several nano meters by field emission scanning electron microscopy (FE-SEM). Therefore we may definitely propose a new formation mechanism of CdS nanowires assisted by PEG with its illustrating optical properties.     

A Phase Field Approach for Martensitic Transformations and Crystal Plasticity

This work is motivated by cryogenic turning which allows end shape machining and simultaneously attaining a hardened surface due to deformation induced martensitic transformations. To study the process on the microscale, a multivariant phase field model for martensitic transformations in conjunction with a crystal plastic material model is introduced. The evolution of microstructure is assumed to follow a time-dependent Ginzburg-Landau equation. To solve the field equations the finite element method is used. Time integration is performed with Euler backward schemes, on the global level for the evolution equation of the phase field, and on the element level for the crystal plastic material law. (© 2014 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Uniform convergence analysis of hybrid numerical scheme for singularly perturbed problems of mixed type

In this article, we consider a class of singularly perturbed mixed parabolic‐elliptic problems whose solutions possess both boundary and interior layers. To solve these problems, a hybrid numerical scheme is proposed and it is constituted on a special rectangular mesh which consists of a layer resolving piecewise‐uniform Shishkin mesh in the spatial direction and a uniform mesh in the temporal direction. The domain under consideration is partitioned into two subdomains. For the spatial discretization, the proposed scheme is comprised of the classical central difference scheme in the first subdomain and a hybrid finite difference scheme in the second subdomain, whereas the time derivative in the given problem is discretized by the backward‐Euler method. We prove that the method converges uniformly with respect to the perturbation parameter with almost second‐order spatial accuracy in the discrete supremum norm. Numerical results are finally presented to validate the theoretical results.© 2014 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq 30: 1931–1960, 2014     

Failed disk recovery in double erasure RAID arrays

Reliability is a major concern in the design of large disk arrays. In this paper, we examine the effect of encountering more failures than that for which the RAID array was initially designed. Erasure codes are incorporated to enable system recovery from a specified number of disk erasures, and strive beyond that threshold to recover the system as frequently, and as thoroughly, as is possible. Erasure codes for tolerating two disk failures are examined. For these double erasure codes, we establish a correspondence between system operation and acyclicity of its graph model. For the most compact double erasure code, the full 2-code, this underlies an efficient algorithm for the computation of system operation probability (all disks operating or recoverable).When the system has failed, some disks are nonetheless recoverable. We extend the graph model to determine the probability that d disks have failed, a of which are recoverable by solving one linear equation, b of which are further recoverable by solving systems of linear equations, and d−a−b of which cannot be recovered. These statistics are efficiently calculated for the full 2-code by developing a three variable ordinary generating function whose coefficients give the specified values. Finally, examples are given to illustrate the probability that an individual disk can be recovered, even when the system is in a failed state.