Taamalli Sonia

University of Lille · Faculty of Science and Technology

This work aims to investigate the reactivity of the pentachlorophenol (PCP) compound, C6Cl5OH, with a hydroxyl (OH) radical in the gas phase. Geometry optimizations and vibrational frequency calculations were performed using DFT-M06-2X/6-311++G(d,p). Single-point energy calculations were carried out using the single-reference coupled cluster method...

The atmospheric and aqueous ozonolysis of metazachlor (MTZ) is investigated using high-level quantum chemical and kinetic calculations (M06-2X/6–311 + + G(3df,3pd)//M06-2X/6–31 + G(d,p) level of theory). The ozone (O3)-initiated degradation pathways of MTZ under three different mechanisms, namely cycloaddition, oxygen-addition, and single electron...

Biochar obtained via microwave-assisted pyrolysis (MAP) at 720 W and 15 min from cocoa pod husk (CPH) is an efficient adsorbent of Cd²⁺(aq). Biochar of residual biomass of CPH (BCCPH) possesses favorable physicochemical and morphological properties, featuring a modest surface area yet a suitable porous structure. Adsorption, predominantly governed...

The oxidation of thiram (THR) pesticide initiated by HO • radicals in water was investigated using the density functional theory (DFT) approach at the M06‐2X/6‐311++G(3df,3pd)//M06‐2X/6‐31+G(d,p) level of theory. Three oxidation mechanisms were evaluated: radical addition, hydrogen abstraction, and single electron transfer. The results showed that...

The oxidation of the common pesticide chlorpyrifos (CPF) initiated by HO● radical and the risks of its degradation products were studied in the gaseous and aqueous phases via computational approaches. Oxidation mechanisms were investigated, including H-, Cl-, CH3- abstraction, HO●-addition, and single electron transfer. In both phases, HO●-addition...

Phosmet is an organophosphorus insecticide widely used in agriculture to control a range of insects; recently, it was banned by the European Union in 2022 due to its harmful effects. However, its environmental degradation and fate have not yet been evident. Thus, the phosmet oxidation by HO• radical was theoretically studied in this work using the...

In this study, the oxidation of quinmerac herbicide initiated by HO• radical was investigated using quantum chemistry and kinetic calculations. Three oxidation processes, namely radical adduct formation (RAF), formal hydrogen transfer (FHT), and single electron transfer (SET), were studied in aqueous media at the M06–2X/6–311 + +G(3df,3pd)//M06–2X/...

Study of cadmium content in the Convent-Ecuador

This paper describes the removal process via adsorption of paracetamol (PRC) and ketoprofen (KTP) on activated charcoal prepared from the residue of the fruit of Butiacapitate. Some adsorbent characterizations are carried out for a plausible analysis of the adsorption results and for the description of adsorption mechanism. Modelling investigations...

The oxidation of widely-used herbicide metazachlor (MTZ) by hydroxyl radical (HO•) in the gas and the aqueous phases was investigated in terms of mechanistic and kinetic behaviors using the M06–2X/6–311++G (3df, 3pd)//M06–2X/6-31 + G (d,p) level of theory over the temperature range 250–400 K. The formal hydrogen transfer, HO•-addition, and single e...

In this work, the adsorption of Cd²⁺, Pb2+, and Hg²⁺ ions onto multi-walled carbon nanotubes (MWCNTs) functionalized with COOH is investigated as a function of temperature (298-328 K). For all the investigated ions, adsorption shows the classical exothermic behavior, as adsorption capacity decreases by increasing the temperature. Moreover, a satura...

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...

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...

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. First, four antioxidant mechanisms including hydrogen atom transfer (HAT), radical adduct formation (RA...

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...

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...

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...

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...

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...

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...

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...

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...

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...

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...

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...

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...

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...

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...

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...

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...

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...

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...

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...

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...

-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...