A simplified expression for the hard-sphere dimer fluid radial distribution function

Recently, in our laboratory a closed form expression for the correlation function of the hard-sphere dimer fluid obtained from Wertheims multidensity Ornstein-Zernike integral equation theory with Percus-Yevick approximation was presented by Kim et al. [2001]. However, it is difficult to apply its expression to perturbation theory and vapor-liquid equilibria calculations, since it is of very complex form. In this work, we present a simplified expression for the first shell of the radial distribution function (RDF) of the hard-sphere dimer fluid using a series expansion of the analytical expression. The expansion is carried out in terms of both the packing fraction and the radial distance. Expressions are also obtained for the coordination number and its first and second derivatives as functions of radial distance and packing fraction. These expressions, which are useful in perturbation theory, are simpler to use than those obtained from the starting equation, while giving good agreement with the original expression results. Then we present an simplified equation of state for the square-well dimer fluid of variable well width (λ) based on Barker-Henderson perturbation theory using its expression for the radial distribution function of the hard-sphere dimer fluid, and test its expression with NVT and Gibbs ensemble Monte Carlo simulation data [Kim et al., 2001].     

Specific interactions in blends containing Chitosan and functionalized polymers. Molecular dynamics simulations

Chitosan (CS)/poly(vinyl alcohol) (PVA) and Chitosan/poly(2-hydroxyethyl methacrylate) (P2HEM) blends have been studied through molecular dynamic simulations. In a previous work it was found miscibility between these polymers and it was attributed to hydrogen bonding formation. However, the experimental information obtained was not enough to know which of the interacting groups of Chitosan, i.e. -CH₂OH or -NH₂, are responsible of the interaction. Therefore, we have performed molecular dynamics simulation runs of 1 ns in order to calculate radial distribution functions (RDF) for the groups tentatively involved in the interaction. The results are correlated with our previous experimental data. This way, we have obtained a more precise conclusive information about the interactions involved as function of the blends composition. For low compositions of PVA and P2HEM the interaction is predominantly with the hydroxymethyl groups of CS while as the composition of PVA and P2HEM increases, the interaction with the amine groups increases.     

Alpha induced reactions on Sn: An experimental study of excitation functions and possible production pathways

In the frame of a systematic study of light ion induced threshold reactions on natural tin (Sn) excitation functions for alpha particles induced reactions are presented in a 12–38 MeV energy domain. Using a stacked foil activation method the following radioisotopes were identified: ¹¹⁶Te, ¹¹⁷Te, ¹¹⁸Te, ¹¹⁹Te, ¹²¹Te, ¹²³Te, ¹¹⁷Sb, ¹¹⁸Sb, ¹²⁰Sb, ¹²²Sb, ¹²⁴Sb, ¹²⁶Sb, ¹¹⁷Sn, ¹¹¹In. The experimental cross sections for these isotopes are presented for the first time in this energy range and a direct comparison with values calculated with the ALICE-IPPE code is discussed. Possible use of these data for production of some isotopes relevant in nuclear medicine is suggested.     

GLU♮ embedded in C++: a marriage between multidimensional and object‐oriented programming

The embedding of a small but expressive language of multidimensional functional programming in a well known and widely used language of object‐oriented programming leads to the combination of two radically different programming models. In this paper, we formally define the syntax and semantics of GLU^?, which can be thought of as the multidimensional core of Lucid and GLU, and we describe its implementation as a language embedded in C++. With the aid of a few examples, we argue that the marriage of the two programming models is not only compatible and natural, but also that it produces a new and interesting hybrid language. Copyright © 2004 John Wiley & Sons, Ltd.     

Calculation of the Thermodynamic Properties of Diatomic Substances Based on the Ornstein-Zernike Equation

The new method of calculation of intermolecular distribution functions is used to calculate various thermodynamic properties of diatomic substances (oxygen, nitrogen, ethane). Good agreement is demonstrated between the calculation and experimental data.     

The Transport Properties of Hot Electrons in a Xenon/Methane Mixture

The results are given of numerical solution of the Boltzmann equation in a binomial approximation in view of elastic and inelastic electron collisions in Xe+CH₄ mixtures and in pure methane. The electron energy distribution functions obtained are used to calculate the electron transport coefficients for E/N values of up to several Townsends, i.e., the drift velocity, mobility, average and characteristic energies, diffusion coefficient. The results of calculation for pure methane fit the available experimental data. A similarity rule is found for the electron transport coefficients in a Xe+CH₄ mixture with different concentrations of methane molecules, which enables one to determine the values of transport coefficients in a mixture with a minor (less than 30 percents) methane content.     

Stochastic nonlinear stabilization — II: Inverse optimality

After considering the stabilization of a specific class of stochastic nonlinear systems in a companion paper, in this second part, we address the classical question of when is a stabilizing (in probability) controller optimal and show that for every system with a stochastic control Lyapunov function it is possible to construct a controller which is optimal with respect to a meaningful cost functional. Then we return to the problem from Part I and design an optimal backstepping controller whose cost functional includes penalty on control effort and which has an infinite gain margin.     

Nonlinear adaptive algorithms for equalisation in mobile satellite communications

This paper considers the equalisation problem in Quadrature Phase-Shift Keying (QPSK) modulated signals which have been distorted by the passage through a transmission channel. The channel is modelled as a Rician fading channel to simulate the behaviour of the transmission channel in the mobile satellite context. The equalisation is treated as the generalisation of the channel behaviour, and some algorithms with the structure of an artificial neural network using the Multilayer Perceptron, Volterra Series and Radial Basis Function are described. Results for the BER performance of typical transversal equalisers, with Square-Root Kalman adaptation algorithm, and algorithms with artificial neural network structure are also reported and evaluated. Improved performance is exhibited by the artificial neural network approaches.     

Automatic generation of IDEF0 models

This paper looks into a new area for knowledge-based system application, that of manufacturing modelling. Manual generation of IDEF0 models of manufacturing systems is time-consuming and inconsistent. However, the process can be automated to improve timeliness and consistency. In this paper, a knowledge-based manufacturing modelling system for the automatic generation of IDEF0 models is proposed. The system will not only greatly reduce the IDEF0 modelling time but will also eliminate the inconsistency problem of conventional IDEF0 modelling systems. The paper explains the knowledge-based approach and identifies the kinds of domain knowledge that are required for the construction of the knowledge-based manufacturing modelling system.