Numerical analysis for bulk-arrival queueing systems: Root-finding and steady-state probabilities inGI r /M/1 queues

Queueing theorists have presented, as solutions to many queueing models, probability generating functions in which state probabilities are expressed as functions of the roots of characteristic equations, evaluation of the roots in particular cases being left to the reader. Many users have complained that such solutions are inadequate. Some queueing theorists, in particular Neuts [6], rather than use Rouché's theorem to count roots and an equation-solver to find them, have developed new algorithms to solve queueing problems numerically, without explicit calculation of roots. Powell [7] has shown that in many bulk service queues arising in transportation models, characteristic equations can be solved and state probabilities can be found without serious difficulty, even when the number of roots to be found is large. We have slightly modified Powell's method, and have extended his work to cover a number of bulk-service queues discussed by Chaudhry et al. [1] and a number of bulk-arrival queues discussed in the present paper.     

Facile,eco-friendly,one-pot protocol for the synthesis of indole-imidazole derivatives catalyzed by amino acids

An efficient, convenient green approach for the synthesis of indole-based 2,4,5-trisubstituted and 1,2,4,5-tetrasubstituted imidazoles by multicomponent reaction of substituted 2-arylindole-3-carbaldehydes, benzil, substituted anilines, and ammonium acetate using catalytic amino acid (glycine) in ethanol is described. Several amino acids have also been evaluated as organic catalysts for these reactions. The structures of the compounds have been established on the basis of infrared, mass, and ¹H NMR spectral data. The mild reaction conditions, inexpensive/economical reagents, and good yield show the usefulness of this approach.     

Nanofibrous polyaniline thin film prepared by plasma‐induced polymerization technique for detection of NO2 gas

A nanofibrous polyaniline (PANI) thin film was fabricated using plasma‐induced polymerization method and explored its application in the fabrication of NO₂ gas sensor. The effects of substrate position, pressure, and the number of plasma pulses on the PANI film growth rate were monitored and an optimum condition for the PANI thin film preparation was established. The resulting PANI film was characterized with UV–visible spectrophotometer, FTIR, scanning electron microscopy (SEM), and transmission electron microscopy (TEM). The PANI thin film possessed nanofibers with a diameter ranging from 15 to 20 nm. The NO₂ gas sensing behavior was studied by measuring the change in electrical conductivity of PANI film with respect to NO₂ gas concentration and exposure time. The optimized sensor exhibited a sensitivity factor of 206 with a response time of 23 sec. The NO₂ gas sensor using nanofibrous PANI thin film as sensing probe showed a linear current response to the NO₂ gas concentration in the range of 10–100 ppm. Copyright © 2009 John Wiley & Sons, Ltd.     

Global QSAR models of skin sensitisers for regulatory purposes

Background

The new European Regulation on chemical safety, REACH, (Registration, Evaluation, Authorisation and Restriction of CHemical substances), is in the process of being implemented. Many chemicals used in industry require additional testing to comply with the REACH regulations. At the same time EU member states are attempting to reduce the number of animals used in experiments under the 3 Rs policy, (refining, reducing, and replacing the use of animals in laboratory procedures). Computational techniques such as QSAR have the potential to offer an alternative for generating REACH data. The FP6 project CAESAR was aimed at developing QSAR models for 5 key toxicological endpoints of which skin sensitisation was one.

Results

This paper reports the development of two global QSAR models using two different computational approaches, which contribute to the hybrid model freely available online.

Conclusions

The QSAR models for assessing skin sensitisation have been developed and tested under stringent quality criteria to fulfil the principles laid down by the OECD. The final models, accessible from CAESAR website, offer a robust and reliable method of assessing skin sensitisation for regulatory use.

     

A first‐order system least‐squares finite element method for the Poisson‐Boltzmann equation

The Poisson‐Boltzmann equation is an important tool in modeling solvent in biomolecular systems. In this article, we focus on numerical approximations to the electrostatic potential expressed in the regularized linear Poisson‐Boltzmann equation. We expose the flux directly through a first‐order system form of the equation. Using this formulation, we propose a system that yields a tractable least‐squares finite element formulation and establish theory to support this approach. The least‐squares finite element approximation naturally provides an a posteriori error estimator and we present numerical evidence in support of the method. The computational results highlight optimality in the case of adaptive mesh refinement for a variety of molecular configurations. In particular, we show promising performance for the Born ion, Fasciculin 1, methanol, and a dipole, which highlights robustness of our approach. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2010     

Assessing soil pollution from a municipal waste dump in Islamabad, Pakistan: a study by INAA and AAS

INAA and AAS techniques have been employed to determine 40 elements in soil of a municipal waste dump in sector H-11, Islamabad. Background soil was also analyzed to study the extent of contamination of the dump site soil. Most of the major elements in these soils represented the geochemical composition of the soil in this area. The enrichment factors for quantified elements identified high Sb and Mg contents that could be attributed to the presence of PET and food materials in the waste. Geo-accumulation Index (I _geo), Pollution Index (PI) and the Integrated Pollution Index (IPI) have also been calculated for all elements. The values for these indices show that municipal waste has distorted the soil ambiance and the soil of waste dump site is slightly to moderately polluted as compared to the background soil. The dump soil was found to be moderately polluted by the elements Ba, Br, Ga, Rb, Zn, Ni and Pb. Significantly high Cu, Mg and Sb contamination was observed for the waste soil that is likely to pose an environmental issue if current waste disposal procedures are continuously employed.     

Modelling of photonic crystal waveguides: a simple and accurate approach

We present an improved variational effective index method for reduction of 2-D Bragg grating problems to 1-D and show significant improvements particularly at smaller wavelengths. The method is based on the optimal variational (Vopt) method, which we have earlier used successfully for conventional waveguides. A 1-D transverse profile along with a longitudinal index variation are reduced to a 1-D longitudinal distribution, reflection and transmission spectra of which have been studied for both the TE and TM modes by transfer matrix methods. An accurate modeling for the out of plane scattering losses has been presented which occur when a guided wave propagating in a conventional waveguide impinges on a photonic crystal waveguide. Taking these losses into account brings the results pretty close to those of a rigorous 2-D Helmholtz solver QUEP, improving them remarkably over the variational EIM (vEIM) results.     

Second order symmetric duality in nondifferentiable multiobjective fractional programming with cone convex functions

In the present paper, we consider Mond-Weir type nondifferentiable second order fractional symmetric dual programs over arbitrary cones and derive duality results under second order K?F-convexity/K?F-pseudoconvexity assumptions. Our results generalize several known results in the literature.     

Exponential type vector variational-like inequalities and vector optimization problems with exponential type invexities

A new class of exponential form of vector variational-like inequality problems is introduced, and then the equivalence among (weakly) efficient solutions, vector critical points of vector optimization problem and the solutions of vector variational-like inequalities under the framework of (p,r)-invexity is established. To the best our knowledge, the presented results are new and highly application oriented to other results based on generalized invexities to the context of optimization problems in the literature.     

Higher-Order Duality for Multiobjective Programming Problems Involving (F, α, ρ, d)-V-Type I Functions

A class of functions called higher-order (F, α, ρ, d)-V-type I functions and their generalizations is introduced. Using the assumptions on the functions involved, weak, strong and strict converse duality theorems are established for higher-order Wolfe and Mond-Weir type multiobjective dual programs in order to relate the efficient solutions of primal and dual problems.