Taamalli Sonia

Taamalli Sonia
Université de Lille · Faculty of Science and Technology

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28
Publications
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104
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Publications

Publications (28)
Article
Full-text available
In this research, a functionalization of Physalis peruviana biomass with H2SO4 and its application in the adsorption of ketoprofen and 2,2-dichlorophenoxyactic acid is reported. In particular, the adsorption properties of this biomass were improved through a sulfuric acid treatment to enhance its removal performance of organic molecules. Surface ch...
Article
Full-text available
The paper describes a theoretical analysis of the adsorption of nicotinamide and propranolol onto a magnetic-activated carbon (MAC). For a better evaluation of the adsorption mechanism, adsorption isotherms expressing the variation of the adsorption capacity as function of adsorbate concentration were determined at different temperatures ranging fr...
Article
Full-text available
Direct and indirect antioxidant activities of rosmarinic acid (RA) based on HOO*/CH3OO* radical scavenging and Fe(III)/Fe(II) ion chelation were theoretically studied using density functional theory at the M05-2X/6-311++G(2df,2p) level of theory. Pro-oxidant potential via Fe(III)-to-Fe(II) reduction that may initiate OH formation via Fenton-like re...
Article
The thermo-kinetic data of the H-abstraction of benzofurans (benzofuran and dibenzofuran) and benzodioxins (1,4-benzodioxin and dibenzo-p-dioxin) have been obtained by the CCSD(T)-F12/CBS//CAM-B3LYP/6-311++G(d,p) method. Based on the Bonding Dissociation Energies (BDE) we have observed a stabilization effect exerted by the O-atom on the H-atoms loc...
Article
The thermochemical and dynamics of H-abstraction reactions by H atoms have been investigated for large polycyclic aromatic hydrocarbons (PAHs) including triphenylene, benzo[e]pyrene, dibenzo[fg,op]naphtacene, and coronene using high-level ab initio methods, UCCSD(T)-F12. Highly accurate ground-state potential energy surfaces were obtained and used...
Article
Full-text available
The statistical physics modeling is a reliable approach to interpret and understand the adsorption mechanism of both organic and inorganic adsorbates. Herein, a theoretical study of the adsorption mechanism of anionic dyes, namely reactive blue 4 (RB4), acid blue 74 (AB74), and acid blue 25 (AB25), on bone char was performed with a multilayer stati...
Article
Quaternary adsorption of Cu²⁺, Co²⁺, Ni²⁺ and Ag⁺ ions on an adsorbent obtained from the alkaline fusion of wastewater treatment sludge was investigated. Adsorption tests in both single-compound and quaternary systems were carried out and the analysis of adsorption mechanism was done by the application of a new quaternary model. This model was deve...
Article
A heterogeneous monolayer model with two types of binding site was utilized to analyze and interpret the adsorption mechanism of Fe³⁺, Al³⁺ and Cu²⁺ ions on chitosan films at 25–55 °C and pH 6. Theoretical results of statistical physics calculations indicated that the adsorption of Fe³⁺, Al³⁺ and Cu²⁺ ions was multi-ionic where two adsorption sites...
Article
Statistical physics calculations were performed to analyze and interpret the steric and energetic parameters of the adsorption of 3-aminophenol and resorcinol on activated carbon obtained from the carbonization of avocado seed via microwave-heating and ZnCl2 activation. Experimental isotherms at 25 – 50 °C and pH 7 were analyzed and interpreted via...
Article
Full-text available
Antioxidant and UV absorption activities of three aaptamine derivatives including piperidine[3,2-b]demethyl(oxy)aaptamine (C1), 9-amino-2-ethoxy-8-methoxy-3H-benzo[de][1,6]naphthyridine-3-one (C2), and 2-(sec-butyl)-7,8-dimethoxybenzo[de]imidazo[4,5,1-ij][1,6]-naphthyridin-10(9H)-one (C3) were theoretically studied by density functional theory (DFT...
Article
Ab initio calculations were used to derive thermochemical and kinetic properties of the hydrogen abstraction reaction from C16H10 isomers (pyrene, fluoranthene, aceanthrylene, and acephenanthrylene) by H atoms. The study of these reactions is very important to better understand the soot formation processes. The structural properties of all studied...
Article
The preparation, characterization and adsorption properties of an avocado seed hydrochar for heavy metal removal are reported in this paper. Equilibrium adsorption of Ni²⁺, Pb²⁺ and Cu²⁺ ions on this hydrochar was experimentally quantified at pH 5 and 298 – 313 K and results were used to interpret the role of surface functionalities via statistical...
Article
Gaseous iodomethane are naturally emitted in the atmosphere over oceans through the algae and phytoplankton activities. The fate of naturally emitted iodomethane is of great interest because of the oxidizing properties of iodine in the atmosphere and its impact on the catalytic destruction of the ozone layer. Additionally, iodomethane is one of the...
Article
Isomerization reaction of fluoranthene forming aceanthrylene was investigated using density functional theory (DFT). Geometrical structures and scaled vibrational frequencies of all species and thermodynamic properties including standard reaction enthalpies ΔrH°(T) and Gibbs free energies ΔrG°(T) were calculated at a wide range of temperature from...
Article
The microhydration of iodous acid has been theoretically studied using the ωB97X-D/aug‐cc‐pVTZ level of theory. Two hydration processes have been examined considering the addition of either successive water molecules or water clusters with a number of water molecules from 1 to 4. The singlet potential energy surface exploration revealed: four monoh...
Article
The structures and thermodynamic properties of microhydrates of caesium metaborate (CsBO2) of nuclear safety interest are reported in this work. CsBO2 + n H2O (n = 1−4) molecular complexes were identified on the potential energy surface. The structures were optimized using the ωB97XD DFT method and the aug-cc-pVTZ basis set. Single-point energies w...
Thesis
Ce travail est consacré à l’étude par simulation de dynamique moléculaire l’effet d’une perturbation contrôlée, utilisant des molécules photoisomérisables sur les effets de taille finie et de surface dans les matériaux amorphes. Le présent modèle utilise le potentiel de Lennard-Jones et l’algorithme de Verlet pour résoudre les équations du mouvemen...
Article
Full-text available
We use molecular dynamic simulations to investigate the relation between the presence of packing defects in a glass-former and the spontaneous cooperative motions called dynamic heterogeneity. For that purpose we use a simple diatomic glass-former and add a small number of larger or smaller diatomic probes. The diluted probes modify locally the pac...
Article
Full-text available
Using molecular dynamics simulations we investigate the finite size dependence of the dynamical properties of a diatomic supercooled liquid. The simplicity of the molecule permits us to access the microsecond time scale. We find that the relaxation time decreases simultaneously with the strength of cooperative motions when the size of the system de...
Article
Full-text available
Using molecular dynamics simulations we investigate the finite-size dependence of the dynamical properties of a diatomic supercooled liquid. The simplicity of the molecule permits us to access the microsecond time scale. We find that the relaxation time decreases simultaneously with the strength of cooperative motions when the size of the system de...
Article
Full-text available
We use large scale molecular dynamics simulations to investigate the relation between cooperativity and size effects in a simple diatomic supercooled liquid. We find that below a characteristic temperature the transport properties depend on the size of the simulation box. This effect then increases upon decreasing the temperature. For the model mol...
Article
Full-text available
We use large scale molecular dynamics simulations to investigate the relation between cooperativity and size effects in a simple diatomic supercooled liquid. We find that below a characteristic temperature the transport properties depend on the size of the simulation box. This effect then increases upon decreasing the temperature. For the model mol...
Article
Full-text available
We use large scale molecular dynamics simulations to investigate the relation between cooperativity and size effects in a simple diatomic supercooled liquid. We find that below a characteristic temperature the transport properties depend on the size of the simulation box. This effect then increases upon decreasing the temperature. For the model mol...
Data
-La conversion de l'énergie solaire en électricité est l'un des enjeux de la politique énergétique de notre siècle. Les cellules solaires à base de polymères offrent des potentialités de rendement équivalentes à celles des cellules traditionnelles (cellules en silicium). Dans ce travail, nous étudions théoriquement des cellules photovoltaïques hybr...

Projects

Projects (4)
Project
The major focus of the Laboratory of Excellence CaPPA - Chemical and Physical Properties of the Atmosphere - relies on the whole aerosol system and its precursors, allowing a better understanding of their role on the climate : radiative forcing and hydrological cycle. Additionally, the labex investigates the evolution of air quality at local, regional and global levels with specific concerns for radionuclides. It is a fundamental mission of the Labex CaPPA to further promote the northern region of France as a center of excellence in research and education. In bringing together 7 research groups, the labex CaPPA creates a multidisciplinary synergistic partnership strongly contributing to metrological innovations in the field of atmospheric environment. It therefore takes effectively part in the regional and national socio-economic development. 7 laboratories: LOA, PC2A, PhLAM, SAGE, LPCA, LASIR, ICARE