Contribution à l'étude de la gustation des molécules sucrées à travers un processus d'adsorption. Modélisation par la physique statistique

L'adsorption des molécules sucrées sur les sites récepteurs du goût est une étape déterminante dans le mécanisme de la perception de la saveur sucrée. Naturellement, l adsorption se situe à la périphérie dans ce mécanisme. Nous avons réalisé des courbes de réponse psychophysique à l'aide d'un dispositif approprié nommé SMURF pour quatre molécules sucrées: le saccharose, le fructose, le glucose et le maltitol. Par l'intermédiaire de l'ensemble grand canonique un traitement de physique statistique a été utilisé pour le développement des expressions analytiques de la réponse gustative en terme d'adsorption. La modélisation nous a permis d'adopter le modèle double couche pour l'interprétation du phénomène d'adsorption. Les valeurs du nombre de molécules par site trouvées nous ont permis de déterminer le type d'ancrage pour chaque molécule selon la géométrie: un ancrage parallèle et un ancrage perpendiculaire. Nous avons trouvé une corrélation entre le pouvoir sucrant d'une part et l'énergie d'adsorption, la réponse maximale, la solubilité et le taux d'occupation à la concentration seuil d'autre part. En parallèle nous avons réalisé des isothermes d'adsorption du saccharose à l'aide d'une microbalance à quartz (QCM) sur trois couches minces de porphyrine, de calixarène et d'or. La modélisation de ces isothermes par le modèle de BET modifié nous a permis de caractériser l'adsorption à l'aide des paramètres physicochimiques du modèle. Nous avons montré que les nombres de molécules par site et les énergies d'adsorption sont proches de celles de la gustation. Le saccharose présente donc le même comportement sur ces supports que dans le mécanisme de perception du goûtAdsorption of sweet molecules on gustatory receptor sites is a determining step in the mechanism of taste chemoreception. Obviously adsorption is a peripheral event. A SMURF device (Sensory Measuring Unit for Recording Flux) is used to obtain experimental psychophysical curves relative to four sweeteners: sucrose, fructose, glucose and maltitol. Through the grand canonical ensemble a treatment of statistical physics is used to develop analytic expressions of the gustatory response in terms of adsorption. The modeling allowed selecting of the double layer model which is used to interpret the adsorption phenomenon. The variation of the number of adsorbed molecules per site permitted proposing of two types of anchorage of a sweet molecule to the adsorbent surface: the first consists in a parallel anchorage and the second is a perpendicular anchorage. We found out a relationship between sweetness potency of molecules and the physical parameters of the model. Hence, a correlation was found between sweetness potency on the one hand and the maximum response, the solubility, and the occupation rate at threshold concentration on the other. In parallel we carried out using a Quartz Crystal Microbalance (QCM) adsorption isotherms of sucrose on three thin layers of porphyrin, calixarene and gold. The modeling of the isotherms by the modified BET model allowed characterization of the adsorption using physicochemical parameters of the model. We showed that the number of molecules per site and the adsorption energies are similar to those of taste. So the sucrose presents the same behavior on these supports as in taste chemoreceptionREIMS-BU Sciences (514542101) / SudocSudocFranceF

Equilibrium isotherm simulation of tetrachlorethylene on activated carbon using the double layer model with two energies: Steric and energetic interpretations

In this paper, the adsorption isotherms of tetrachlorethylene (PCE) on activated carbon at different temperature were simulated and interpreted using the double layer model with two energies. The formulation of this model was based on statistical physics formalism. Steric and energetic parameters related to the adsorption process were introduced in this model, such as the number of molecules per site (n), the receptor sites density N-M and the concentrations at half saturation c(1) and c(2). These parameters were deduced by numerical simulation of the adsorption isotherms and interpreted at different temperatures. Thermodynamic functions of adsorption process, i.e., entropy, free enthalpy and internal energy were computed and their negative values indicate that the adsorption is exothermic and spontaneous

Application of statistical physics formalism to the modeling of adsorption isotherms of ibuprofen on activated carbon

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Binary adsorption isotherms of two ionic liquids and ibuprofen on an activated carbon cloth: simulation and interpretations using statistical and COSMO-RS models

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Experimental and theoretical studies of adsorption of ibuprofen on raw and two chemically modified activated carbons: new physicochemical interpretations

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Mechanistic insights and steric interpretations through statistical physics modelling and density functional theory calculations for the adsorption of the pesticides atrazine and diuron by Hovenia dulcis biochar

International audienceAtrazine and diuron are two pesticide compounds with very low surface interaction capacity, whose adsorption efficiency remains a challenge in environmental remediation applications. In this work, statistical physics (sta-phy) modelling and density functional theory (DFT) calculations have explored several still unveiled mechanisms involved. A model activated carbon (AC) sample was produced with Hovenia dulcis fruit residues, a local invasive tree species. The adsorption process was spontaneous and endothermic, and the adsorption capacities () increased as the temperature increased. The number of adsorbate molecules per site (n) decreased as the density of the receptor site (Nm) increased, revealing that the temperature influences the geometry of the molecules during the surface interaction. According to the electrostatic mapping provided by the DFT calculations, it was possible to infer that the obtained Qm values for atrazine, between 42.54 and 73.20 mg g−1, can be a response caused by its own self-repulsion. For diuron, due to its increased neutrality, the potential balance of the electrostatic charges between adsorbate-adsorbent tends to be more effective, resulting in higher Qm values, ranging from 97.91 to 119.7 mg g−1. Therefore, the combination of sta-phy modelling with quantum mechanics calculations is a powerful tool for mechanism interpretation, capable of providing complementary insights into the adsorption process from both adsorbent and adsorbate perspectives

Steric and energetic interpretations of the equilibrium adsorption of two new pyridinium ionic liquids and ibuprofen on a microporous activated carbon cloth: Statistical and COSMO-RS models

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KOH activated carbons from Brazil nut shell: Preparation, characterization, and their application in phenol adsorption

Activated carbons named AC105 and AC11 were prepared from Brazil nut shells using the weight ratios of Brazil nut shells: KOH of 1:0.5 and 1:1, respectively. The prepared materials were characterized using different techniques and applied to remove phenol from the aqueous solution through adsorption. The characterization data showed that both materials presented similar properties, with AC11 exhibiting a slightly higher specific surface area (332.2 m2 g–1) than AC105 (314.3 m2 g–1). The kinetic study showed that AC11 reached the process equilibrium faster than AC105, and the Elovich model was best suited to the kinetic data for both adsorbents. The equilibrium data followed the Sips model; the maximum adsorption capacities were 55.16 and 68.52 mg g–1 for AC105 and AC11, respectively. The application of the materials in the treatment of a simulated industrial effluent showed removal efficiencies of 28.05% and 48.20% for AC105 and AC11, respectively. Therefore, through the adsorption results, AC11 proved to be more efficient towards phenol removal and is a promising alternative for treating wastewater containing this contaminant