An interior–exterior Schwarz algorithm and its convergenceUn algorithme de Schwarz intérieur–extérieur et sa convergence

In this work we study the solution of Laplace's equation in a domain with holes by an iteration consisting of splitting the problem in an exterior one, around the holes, plus an interior problem in the unholed domain. We show the existence of a decomposition of the solution when the exterior problem is represented by means of a single-layer protential. Also, for the three-dimensional case and with some adjustments for the two-dimensional case, we prove convergence of the method by writing the iteration as a Jacobi iteration for an operator equation and studying the spectrum of the iteration operator. To cite this article: R. Celorrio et al., C. R. Acad. Sci. Paris, Ser. I 334 (2002) 923–926.     

Asymptotically balanced schemes for non-homogeneous hyperbolic systems – application to the Shallow Water equations

In this work we introduce a class of balanced numerical schemes, up to second order, for the solution of general non-homogeneous hyperbolic systems of conservation laws. We give a general technique to build such schemes. We also prove that they balance up to second order a large class of steady solutions in the whole domain but some subset whose measure tends to zero as the grid size decreases to zero. We finally present an application to Shallow Water equations that exhibit the good performances of some of the schemes introduced. To cite this article: T. Chacón Rebollo et al., C. R. Acad. Sci. Paris, Ser. I 338 (2004).     

Growth kinetics and phenolics production inGlycine Max cell suspension cultures

Glycine max was used as a model plant cell suspension culture to establish relationships among growth kinetics, phenolics production, elicitor action, and peroxidase activity. Timing of elictor addition through monitoring of peroxidase provided an excellent means of optimizing yields of phenolics and reduced the time span during which phenolics were formed, negating the need for a secondary production medium. We have also determined that calcium and other cellular effectors like polyamines and organic osmolytes, when used in conjunction with elicitors, enhance phenolics production. Calcium directly enhanced elicitation, whereas polyamines and other osmolytes such as glycerol and proline extended cell viability. The study also demonstrated potential for enhancing secondary metabolite production by a combination of elicitation, cell viability stabilizers, and by addition of nutrients at the time of elicitation.     

Mixtures of sodium dodecyl sulfate/dodecanol at the air/water interface by computer simulations

Molecular dynamics simulations of monolayers of surfactant mixtures at the air/water interface were performed where the binary mixture was composed of sodium dodecyl sulfate (SDS) and dodecanol molecules. At the same ratio of SDS and dodecanol molecules, two monolayer mixtures were prepared. In the first monolayer, all the dodecanol molecules were placed together in the center of the simulation box, whereas in the second monolayer, those molecules were uniformly distributed in the surface area in such a way that they were far from each other. Simulations of both systems indicate that the dodecanol tails in the first monolayer are straighter and more ordered than those in the second monolayer. From the present results, we observed new insights of how the different molecules should array or distribute at the interface in real systems. Finally, studies of the interfacial water around the different surfactants were also analyzed, showing that they are closer to the polar headgroups of dodecanol than to the SDS headgroups.     

Identification of Earth Pigments by Applying Hierarchical Cluster Analysis to Solid State Voltammetry. Application to Severely Damaged Frescoes

Multivariate chemometric methods are applied for identifying earth pigments from square‐wave voltammetric measurements performed at pigment‐modified paraffin‐impregnated graphite electrodes allowing for a separation between hematite‐based earths, French ochres, Spanish ochres, siennas, umbers and green earths. This methodology is applied to the identification of the pigments in samples from the ceiling frescoes of Antonio Palomino (dated 1707) in the vaulted nave of the Sant Joan del Mercat church in Valencia (Spain). These frescoes suffered considerable damage by fire during the Spanish Civil War in 1936, resulting in severe chemical and chromatic alterations. Electrochemical data, supported by scanning electron microscopy/energy dispersive X‐ray microanalysis and Raman spectroscopy, indicate that thermal stress induced the transformation of goethite‐based yellow ochres into hematite and magnetite.     

Excess molar enthalpy of binary mixtures of hexane+ethyl benzene, <Emphasis Type="Italic">o</Emphasis>-xylene, <Emphasis Type="Italic">m</Emphasis>-xylene and <Emphasis Type="Italic">p</Emphasis>-xylene at 298.15 K

Summary This paper reports excess molar enthalpies of the binary systems hexane+ethyl benzene, hexane+o-xylene, hexane+m-xylene and hexane+p-xylene at 298.15 K and atmospheric pressure, over the whole composition range. The data was measured directly using a Calvet microcalorimeter. The excess magnitude was correlated to a Redlich-Kister type equation for each mixture. Also, we will discuss the results for the four mixtures studied here and by comparison with the same binary systems but containing propyl propanoate as first component. Finally, we will correlate our results with the Nitta-Chao and the three UNIFAC theoretical approximations.     

Parallelization of three-center electron repulsion integrals

The parallelization of the three-center electron repulsion integrals arising from the variational fitting of the Coulomb potential is presented. A scheme for dynamical load balancing of the corresponding loop structure is discussed. The implementation in the density functional theory program deMon using the message passing interface is described. The efficiency of the parallelization is analyzed by selected benchmark calculations     

Optimisation and validation of an automated solid phase extraction technique coupled on-line to enzyme-based biosensor detection for the determination of phenolic compounds in surface water samples

Summary A fully integrated screening system for phenolic compounds was developed incorporating on-line solid phase extraction, fractionation and biosensor detection. Two different types of biosensors, solid graphite and carbon paste electrodes incorporating the enzyme tyrosinase, were compared and used in the screening system. Interfacing of the solid phase extraction and fractionation with the biosensor detection was given special attention since the biosensors were not compatible with the organic modifier used for desorption of phenols from the solid phase extraction step. The system was validated with conventional analytical techniques. Surface water samples from the Ebro river were spiked with 1,10, and 25g L^–1 of catechol, phenol,p-cresol, respectively. Three out of seven samples were spiked and the correct samples were identified, containing phenols equivalent to the spiked concentrations.