Predicting the solubility of xenon in n-hexane and n-perfluorohexane: a simulation and theoretical study

The solubility of xenon in n-hexane and n-perfluorohexane has been studied using both molecular simulation and a version of the SAFT approach (SAFT-VR). The calculations were performed close to the saturation line of each solvent, between 200 K and 450 K, which exceeds the smaller temperature range where experimental data are available in the literature. Molecular dynamics simulations, associated with Widom's test particle insertion method, were used to calculate the residual chemical potential of xenon in n-hexane and n-perfluorohexane and the corresponding Henry's law coefficients. The simulation results overestimate the solubility of xenon in both solvents when simple geometric combining rules are used, but are in good agreement if a binary interaction parameter is included. With the SAFT-VR approach we are able to reproduce the experimental solubility for xenon in n-hexane, using simple Lorentz-Berthelot rules to describe the unlike interaction. In the case of n-perfluorohexane as a solvent, a binary interaction parameter was introduced, taken from previous work on (xe + C₂F₆) mixtures. Overall, good agreement is obtained between the simulation, theoretical and experimental data.     

Pressure-induced closure of the jahn-teller distortion in Rb2CuCl4(H2O)2

This work investigates the pressure-induced variation of the local structure around Cu²⁺ as well as the crystal structure in Rb₂CuCl₄(H₂O)₂ through XAS and XRD techniques. The application of pressure induces a structural change in the Jahn-Teller (JT) [Formula: See Text] complex from axially elongated to compressed. This change leads to the closing of the 2D JT distortion related to the four in-plane Cl^? ligands, which are responsible for the antiferrodistortive structure displayed by the crystal. It is shown that the presence of water ligands enhances a JT release. Their associated axial ligand-field favours the occurrence of such a local structural transition below the metallization pressure. The results are compared with recent pressure experiments on A₂CuCl₄ systems.     

Structural influence of the inorganic network in the laser performance of dye-doped hybrid materials

We report a systematic study of the influence on the laser action of Rhodamine 6G (Rh6G) of the composition and structure of new hybrid matrices based on 2-hydroxyethyl methacrylate (HEMA) as organic monomer and different weight proportions of dimethyldiethoxysilane (DEOS) and tetraethoxysilane (TEOS) as inorganic part. We selected mixtures of di- and tetra-functionalized alkoxides trying to decrease, in a controlled way, the rigidity of the three-dimensional network by making use of the flexibility provided by the linear chains acting as a spacer of the inorganic domains. The organization of the molecular units in these nanomaterials was studied through a structural analysis by solid-state NMR. The different reactivity exhibited by di- and tetra-functionalized silanols generates a non-homogeneous tri-dimensional network. Thus, the laser performance in dye-doped hybrid materials is improved when the inorganic phase is composed of a unique alkoxide.This revised version was published online in August 2005 with a corrected cover date.     

Stress-softening Effects in the Transverse Vibration of a Non-Gaussian Rubber String

The Mullins effect in the small amplitude transverse vibration of a rubber cord is investigated. The fundamental frequency is determined for a specific class of stress-softening materials. Analytical relations for the cord vibration frequency are illustrated graphically for three phenomenological models. These results demonstrate the role of the material parameters and exhibit response characteristic of those reported in experiments by others and subsequently described here in new experiments. Frequency versus stretch results for two kinds of non-Gaussian molecular network models for rubber elasticity are compared with experimental data for four varieties of rubber cords, for each of which only three experimentally determined material constants are needed. It is shown that the theoretical predictions stand in excellent agreement with test data.     

Binary Adsorption of Phenol and m-Cresol Mixtures onto a Polymeric Adsorbent

Adsorption processes are gaining interest as methods of purifying industrial effluents. Most industries discharge effluents containing several components. The adsorption of phenol and m-cresol mixtures from aqueous solutions onto a macroporous polymeric adsorbent, Duolite ES-861, was investigated experimentally in a fixed-bed adsorber for different flowrates, feed concentrations and bed initial conditions (clean or pre-saturated).The experimental results are presented in this work, where the major objective is placed on the modelling of these fixed bed adsorption experiments using an extended Langmuir isotherm equation for two components, based on single component equilibrium data obtained for phenol and m-cresol.The model presented in this paper takes into account axial dispersion of the liquid phase, film diffusion and intraparticle mass transfer and successfully simulates the adsorption behaviour of the phenol and m-cresol mixtures.     

Free-Space Propagation of the Generalized Radiance Defined in Terms of the Coherent-Mode Representation of Cross-Spectral Density Function

The equation for free-space propagation of the generalized radiance defined formerly by the authors in terms of the coherent-mode representation of the cross-spectral density function is derived within the accuracy of the paraxial approximation. It is shown that, in the short-wavelength limit, this generalized radiance obeys in a good approximation the fundamental radiative transfer law of classical radiometry.     

The first integral method for constructing exact and explicit solutions to nonlinear evolution equations

Problems that are modeled by nonlinear evolution equations occur in many areas of applied sciences. In the present study, we deal with the negative order KdV equation and the generalized Zakharov system and derive some further results using the so‐called first integral method. By means of the established first integrals, some exact traveling wave solutions are obtained in a concise manner. Copyright © 2012 John Wiley & Sons, Ltd.     

Split Malcev algebras

We study the structure of split Malcev algebras of arbitrary dimension over an algebraically closed field of characteristic zero. We show that any such algebras M is of the form $M={\mathcal U} +\sum_{j}I_{j}$ with ${\mathcal U}$ a subspace of the abelian Malcev subalgebra H and any I _j a well described ideal of M satisfying [I _j ,I _k ]?=?0 if j????k. Under certain conditions, the simplicity of M is characterized and it is shown that M is the direct sum of a semisimple split Lie algebra and a direct sum of simple non-Lie Malcev algebras.