Third order residual distribution schemes for the Navier–Stokes equations

We construct a third order multidimensional upwind residual distribution scheme for the system of the Navier–Stokes equations. The underlying approximation is obtained using standard P² Lagrange finite elements. To discretise the inviscid component of the equations, each element is divided in sub-elements over which we compute a high order residual defined as the integral of the inviscid fluxes on the boundary of the sub-element. The residuals are distributed to the nodes of each sub-element in a multi-dimensional upwind way. To obtain a discretisation of the viscous terms consistent with this multi-dimensional upwind approach, we make use of a Petrov–Galerkin analogy. The analogy allows to find a family of test functions which can be used to obtain a weak approximation of the viscous terms. The performance of this high-order method is tested on flows with high and low Reynolds number.     

Asymptotics of the 1/2-dimension,Discrete Airy Equation and its Approximating Differential Equation

A discrete finite difference model is constructed for the Airy equation using a nonstandard scheme formulated by Mickens and Ramadhani. The method of dominant balance is then applied to obtain a first-order difference equation for the solution that increases sufficiently fast as k→∞. We then calculate the corresponding approximating differential equation and obtain its exact solution as well as its “exact” discrete finite difference representation. The application of various symmetry operations allows the determination of the related rapidly decreasing solution and the oscillatory solutions for negative values of x k>=hk, where h=?x.     

Analysis of and numerical schemes for a mouse population model in Hantavirus epidemics

This paper considers a non-linear system of ordinary differential equations, which arises in the study of hantavirus epidemics. The system has the property that the total population obeys the logistic equation. For this system, we use linearization and the dynamical properties of the logistic equation to analyze the dynamics of the subpopulation system. In view of the usual numerical instabilities associated with standard finite difference methods used for simulating such systems, we construct non-standard finite difference (NSFD) schemes, which preserve the dynamic properties of the system, and may therefore be used for its simulation.     

Quantification of endocrine disruptors and pesticides in water by gas chromatography–tandem mass spectrometry. Method validation using weighted linear regression schemes

A multi-residue methodology based on a solid phase extraction followed by gas chromatography–tandem mass spectrometry was developed for trace analysis of 32 compounds in water matrices, including estrogens and several pesticides from different chemical families, some of them with endocrine disrupting properties. Matrix standard calibration solutions were prepared by adding known amounts of the analytes to a residue-free sample to compensate matrix-induced chromatographic response enhancement observed for certain pesticides. Validation was done mainly according to the International Conference on Harmonisation recommendations, as well as some European and American validation guidelines with specifications for pesticides analysis and/or GC–MS methodology. As the assumption of homoscedasticity was not met for analytical data, weighted least squares linear regression procedure was applied as a simple and effective way to counteract the greater influence of the greater concentrations on the fitted regression line, improving accuracy at the lower end of the calibration curve. The method was considered validated for 31 compounds after consistent evaluation of the key analytical parameters: specificity, linearity, limit of detection and quantification, range, precision, accuracy, extraction efficiency, stability and robustness.     

High order accurate,one-sided finite-difference approximations to concentration gradients at the boundaries,for the simulation of electrochemical reaction-diffusion problems in one-dimensional space geometry

Accurate calculation of concentration gradients at the boundaries is crucial in electrochemical kinetic simulations, owing to the frequent occurrence of gradient-dependent boundary conditions, and the importance of the gradient-dependent electric current. By using the information about higher spatial derivatives of the concentrations, contained in the time-dependent, kinetic reaction-diffusion partial differential equation(s) in one-dimensional space geometry, under appropriate assumptions it is possible to increase the accuracy orders of the conventional, one-sided n-point finite-difference formulae for the concentration gradients at the boundaries, without increasing n. In this way a new class of high order accurate gradient approximations is derived, and tested in simulations of potential-step chronoamperometric and current-step chronopotentiometric transients for the Reinert-Berg system. The new formulae possess advantages over the conventional gradient approximations. For example, they allow one to obtain a third order accuracy by using two space points only, or fourth order accuracy by using three points, and yet they yield smaller errors than the conventional four-point, or five-point formulae, respectively. Needing fewer points, for approximating the gradients with a given accuracy, simplifies also the solution of the linear algebraic equations arising from the application of implicit time integration schemes.     

On the modelling of solid state reactions.Synthesis of YAG

There is a model of yttrium aluminium garnet (YAG) synthesis presented in this article. The developed model is based on nonlinear reaction–diffusion partial differential equations. The solution was carried out numerically using finite difference techniques. We got dependability curves for diffusion and reaction rates and offered possible method to localize values of diffusion and reaction rate constants precisely enough.AMS subject classification: 35K57, 65M06     

On obtaining localized bonding schemes from delocalized molecular-orbital wave functions

A straightforward procedure is proposed for expanding a molecular orbital determinantal wave function into a set of determinantal wave functions composed of atomic orbitals localized at the atoms of a molecule. By employing this method, atomic orbital determinants and their weights can be derived for a molecule from the computed molecular-orbital wave function. The procedure permits the interpretation of a molecular orbital determinantal wave function in terms of bonding schemes related to the classic resonance structures used by organic chemists. By using the unrestricted molecular orbital determinant, bonding schemes and their weights are obtained for butadiene, the butadiene radical cation and the acrylonitrile radical anion. Their dominant bonding schemes are in accord with the relevant resonance structures for these molecules. For the butadiene radical cation and the acrylonitrile anion they are shown to be compatible with the accepted mechanisms of the electrochemical coupling reactions of butadiene and acrylonitrile. Received: 7 August 1996 / Accepted: 18 March 1997     

The European Eco-Management and Audit Scheme Accreditation – an overview

 Environmental quality is still deteriorating in the EU and worldwide despite all the Directives and Regulations in this field over the past 20 years. The European Community has devised a new approach to this problem with the introduction of the Eco-Management and Audit Scheme Regulation. This Regulation provides industry with an opportunity to demonstrate that it can achieve continuous improvement in its environmental performance through a voluntary scheme which is not based on the traditional command and control mechanisms of Directives. This paper gives an overview of the steps involved in implementing the European Eco-Management and Audit Scheme and the role of accreditation in supporting the scheme.     

Electronegativity scheme for reactions involving radical addition to vinyl monomers

The concept of the apparent electronegativity of a reaction site has been introduced. This has been used to develop a new scheme for calculating the relative rate constants of addition of radicals with different structures to vinyl monomers. The parameters of the scheme are given for 40 reagents. The results of a comparison of calculated and literature rate constants of addition are presented.Institute of Nonaqueous Solution Chemistry, Russian Academy of Sciences, 150003 Ivanovo. Translated from Izvestiya Akademii Nauk, Seriya Khimicheskaya, No. 10, pp. 2238–2245, October, 1992.     

On IP-graphs of association schemes and applications to group theory

Let G be a group acting transitively on a set X such that all subdegrees are finite. Isaacs and Praeger (1993) [5] studied the common divisor graph of (G,X). For a group G and its subgroup A, based on the results in Isaacs and Praeger (1993) [5], Kaplan (1997) [6] proved that if A is stable in G and the common divisor graph of (A,G) has two components, then G has a nice structure. Motivated by the notion of the common divisor graph of (G,X), Camina (2008) [3] introduced the concept of the IP-graph of a naturally valenced association scheme. The common divisor graph of (G,X) is the IP-graph of the association scheme arising from the action of G on X. Xu (2009) [8] studied the properties of the IP-graph of an arbitrary naturally valenced association scheme, and generalized the main results in Isaacs and Praeger (1993) [5] and Camina (2008) [3]. In this paper we first prove that if the IP-graph of a naturally valenced association scheme (X,S) is stable and has two components (not including the trivial component whose only vertex is 1), then S has a closed subset T such that the thin residue O?(T) and the quotient scheme (X/O?(T),S//O?(T)) have very nice properties. Then for an association scheme (X,S) and a closed subset T of S such that S//T is an association scheme on X/T, we study the relations between the closed subsets of S and those of S//T. Applying these results to schurian schemes and common divisor graphs of groups, we obtain the results of Kaplan [6] as direct consequences.