Determination of the Heat of Adsorption and Desorption of a Volatile Organic Compound Under Dynamic Conditions Using Fourier‐Transform Infrared Spectroscopy

Quantitative Fourier‐transform infrared spectroscopic analysis was used for the determination of adsorption capacity of a model volatile organic compound (VOC) under dynamic conditions. The analytical method used also offers the possibility of distinguishing between reversible and irreversible adsorption as well as further detection of adsorbed VOC transformation. The obtained adsorbed amounts have been used for the determination of the heat of adsorption and the activation energy of desorption using, respectively, isosteric and temperature programmed desorption methods. The approach has been applied to explore the potential use of local clay as an adsorbent material for VOC pollutants.     

Determination of the heat effects involved during toluene vapor adsorption and desorption from microporous activated carbon

In the present work the adsorption of toluene on microporous activated carbon was chosen as an illustrative example in order to show that different values of the heat effect might be obtained following the procedure used. Values ranging from 85 to 40 KJ/moL were obtained for the isosteric heat of adsorption at different adsorbate loadings using adsorption isotherm data measured under static conditions. However, the application of temperature programmed desorption (TPD) experiments carried out under dynamic conditions yields apparent energy of desorption values that cannot be systematically correlated with the heat of adsorption which is a thermodynamic parameter relevant to the adsorption equilibrium. This issue is of interest because the use of accurate values of the heat of adsorption is important for the correct designing and operating of adsorption facilities.     

Application Des Réseaux de Neurones Avec la Régularisation Bayésienne pour la Modélisation de la Synthèse de l’hydroxyapatite Élaborée à Partir du Carbonate de Calcium et de L’acide Phosphorique

We have used a new, robust model mapping technique—a Bayesian-regularized neural network—to develop a quantitative relationships model for the synthesis of the phosphocalcic hydroxyapatite by precipitation from a calcium carbonate solution and a phosphoric acid solution. This model was preformed by using a set of factors consisting on the pH of reactional medium, the Ca/P molar ratio of the reagents, reaction time, and the initial concentration of calcium. The results show that the method is robust and gives satisfied results. The Levenberg–Marquardt's algorithm implemented in the neural network Matlab's toolbox allowed a drastic improvement of the performance of the model. Very satisfactory results are then obtained by testing the validity by cross-validation technique.

We have also turned our interests to the explanatory capacities of our methodology to explore the relative contribution and/or the contribution profile of the input factors by using Garson weight portioning method.     

Arithmétique d'une famille de corps cubiques

In this Note, we study the family of polynomials: P(X)=X³?nX²?n, with n=3^sp₁…p_t, where s=0 or 1 and where the p_i, for 1?i?t, are distinct prime numbers and all different from 3, and (4n²+27)/9^s is squarefree. For this family, we determine the arithmetic invariants of the number field $\text{K=}\text{Q}\text{(α),}$ where α is the only real root of the polynomial P(X), and we find the following results: $\text{O}{}_{\mathrm{K}}\text{=}\text{Z}\text{[α]}$ is the ring of integers of K, d_K=?n²(4n²+27) is the discriminant of K; ε=α²+1 is the fundamental unit of O_K and R_K=Log(α²+1) is the regulator of K. To cite this article: O. Lahlou, M. El Hassani Charkani, C. R. Acad. Sci. Paris, Ser. I 336 (2003).     

Quantum Monte Carlo for electronic excitations of free-base porphyrin

Accurate calculations of allowed and nonallowed transitions in porphyrin are reported. Using the quantum Monte Carlo method in the diffusion Monte Carlo variant, the vertical transition between the ground state singlet and the second excited state singlet as well as the adiabatic transition between the ground state and the lowest triplet state have been computed for this 162-electron system. The present theoretical results are compared to experiment and to results of other theoretical methods. The diffusion Monte Carlo energy differences are found to be in excellent agreement with experiment.     

Globally uniform semiclassical surface-hopping wave function for nonadiabatic scattering

A globally uniform time-independent semiclassical wave function for nonadiabatic scattering is presented. This wave function, which takes the form of a surface-hopping expansion, is motivated by the globally uniform semiclassical wave function of Kay and co-workers for the single-surface case. The surface-hopping expansion is similar to a previously presented primitive semiclassical wave function for nonadiabatic problems. This earlier wave function has the important feature that it correctly incorporates all phase terms, allowing for an accurate treatment of quantum interference effects. The globally uniform expression has important numerical advantages over the primitive formulation. The globally uniform wave function does not have caustic singularities, and the globally uniform calculation avoids a root search for trajectories obeying double-ended boundary conditions that is required by the primitive semiclassical calculation.