M. BOUACHA Samir

MCA

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Department

BASE COMMON ST Departement ST

Research Interests

chimie computationelle / bioinformatique

Contact Info

University of M'Sila, Algeria

Email : samir.bouacha@univ-msila.dz

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Recent Publications

2024-12-19

Les Energies Renouvelables Dans Le Secteur Agricole

L’agriculture et l’énergie sont des secteurs prioritaires que l’Algérie considère comme stratégiques et structurants de l’économie nationale. En effet, le schéma directeur de développement agricole, mis en place par le gouvernement, a attribué à l’agriculture le rôle d’un véritable moteur de la croissance économique pour assurer l’amélioration significative de la sécurité alimentaire du pays, devenue aujourd’hui un enjeu de sécurité nationale. Ces objectifs ne peuvent être atteints que par l’assurance d’un approvisionnement énergétique durable. Les besoins du secteur agricole en énergie ne cessent d’augmenter en fonction de l’accroissement de la population et des surfaces des terres cultivables.
L’approvisionnement en énergie des exploitations agricoles reste problématique à cause de l’éloignement, des coûts élevés, des produits énergétiques et de la connexion au réseau électrique. Les énergies renouvelables peuvent contribuer à la résolution de ce problème et ce par les nombreuse solutions et possibilités qu’elles offrent. D’autre part, le secteur agricole de par son fonctionnement, est un secteur très adapté à l’utilisation des énergies renouvelables que celles des énergies fossiles, c’est à dire celles non renouvelables. En effet, fournies par le soleil, le vent, la chaleur de la terre, les chutes d’eau, les marées ou encore la croissance des végétaux, les énergies renouvelables englobent les meilleurs éléments propices à une agriculture saine et rentable.
Citation

M. BOUACHA Samir, (2024-12-19), "Les Energies Renouvelables Dans Le Secteur Agricole", [national] Séminaire national sur l’Innovation et la Vulgarisation Agricole , university of Adrar

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2024-10-13

Industrial Wastewater Treatment: Degradation Of Azo Dyes By An Integrated Process Coupling An Advanced Oxidation Process And A Treatment

This work was designed to study the effectiveness of hydrogen peroxide photolysis on the degradation of Wastewater Treatment in an aqueous medium. Experiments were performed in a static reactor with a low-pressure mercury vapor lamp at initial Azo Dyes concentrations of 10-3. The first result obtained showed that the system H2O2/UV can completely oxidize the Azo Dyes compound. The oxidation yields obtained using the static reactor depended on the reaction time, the initial concentration of H2O2, and the initial pH solution. However, the oxidation efficiency may be reduced by the presence of radical traps in the reaction medium. Moreover, a model of the hydrogen peroxide photocatalysis is also presented in this paper. The use of experimental design and in particular the response surface methodology (RSM) in addition to the full factorial design allowed the determination of the influence of the simultaneous effects and interaction of the operating parameters on the performance of the photo degradation. The results found showed that the application of the RSM allowed to describe correctly the effect of these three operating parameters on the treatment efficacy. The optimal parameter values giving a maximum yield (100%) were determined.
Citation

M. BOUACHA Samir, (2024-10-13), "Industrial Wastewater Treatment: Degradation Of Azo Dyes By An Integrated Process Coupling An Advanced Oxidation Process And A Treatment", [national] 1 ere seminaire national : Eau, Environnement et Energies Renouvelables (SN3ER) , university of Msila

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2024-08-29

Effect of water matrix on sulfate radical behavior during BTB degradation by activated persulfate

One of the primary constraints on the use of activated persulfate (PS), a precursor of the sulfate radical (SR), is a
lack of understanding of its reaction pathways in the subsurface. SRs can degrade the target dye Bromothymol Blue (BTB)
depending on several parameters, including the initial concentrations of PS and BTB, time, water salts(Cl−, HCO3 −, HPO4 2−,
SO4 2−, NO2− and NO3−),cations (Na+ and K+), ionic strength, catalytic ions (Fe2+, Ni2+, Cu2+, and Ag+), and temperature.
Experiments and numerical simulations using the established kinetic model yielded second-order rate constants for the
reaction of BTB with the dominant SR at pH 3 of (1.1 ± 0.55) × 108, ((1.5 ± 0.77) × 108, (1.9 ± 0.95) × 108 and (2.2 ± 1.1) ×108
M-1 s-1 at 40, 50, 60, and 70°C, respectively. These rate constants were used to calculate the kinetic activation parameters
(Ea, ∆H≠, ∆S≠, ∆G≠) according to the Arrhenius and Eyring equations. The results obtained are as follows: 19.8 kJ mol-1,
16.36 kJ mol-1, - 0.038 kJ mol-1 K-1, and 27.78 kJ mol-1. Finally, a possible mechanism for the discoloration of BTB by
SR is proposed, in which the destruction of aromatic ring structures occurs alongside the discoloration of BTB.
Keywords: bromothymol blue; activated persulfate; discoloration; water matrix; transition metals; temperature; and kinetics
Citation

M. BOUACHA Samir, (2024-08-29), "Effect of water matrix on sulfate radical behavior during BTB degradation by activated persulfate", [national] Applied Chemical Engineering , EnPress Publisher, LLC

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2024-05-06

In silico studies on novel inhibitors of antiamoebic activity againstn silico studies on novel inhibitors of antiamoebic activity against HM1: IMSS strain of E. histolytica: Pharmacophore Generation, 3D-QSAR study and Molecular Docking.

Activity against HM1: IMSS strain of E. histolytica has been carried out through the Schrodinger program. The best pharmacophore model generated consisted of five features of DHHHR-4: three Hydrophobic (H), one aromatic ring (R), and one H-bond donor (D). Field-based 3D QSAR model studies were applied to a series (60 compounds) of pyrazolines and chalcones. The best prediction was obtained with a Gaussian field combined with steric, electrostatic, hydrophobic, hydrogen bond donor, and acceptor fields (r2=0.837, q2= 0.766). The contour maps resulting from the best field-based QSAR model were exploited to discover the structural properties related to the biological activity of this series of analogous molecules. Structure-based docking studies were performed to elucidate the intermolecular interaction between pyrazoline derivatives, chalcones, and the 5ZEF receptor. Active ligands 35 and 36 have the highest activity and the best docking scores. In silico ADMET screening of these active ligands was also performed, and all the properties values are within the recommended values.
Citation

M. BOUACHA Samir, (2024-05-06), "In silico studies on novel inhibitors of antiamoebic activity againstn silico studies on novel inhibitors of antiamoebic activity against HM1: IMSS strain of E. histolytica: Pharmacophore Generation, 3D-QSAR study and Molecular Docking.", [national] Le 2ème colloque national de chimie (CNC2@2024) , university of Msila

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2024-02-14

Theoretical analysis of mechanism and regio- and stereoselectivity of 1, 3-dipolar cycloaddition of cyclic nitrone and substituted alkenes by DFT method

This study presents a theoretical investigation of the [3 + 2] cycloaddition (32CA) reaction between cyclic nitrone a1 and
substituted alkene b1. The mechanism, regioselectivity, and stereoselectivity of this 32CA reaction were analyzed using
transition state theory and reactivity indices obtained from conceptual density functional theory (DFT) at the B3LYP/6-
311G(d) level of theory. The results indicate that this cycloaddition reaction proceeds via an asynchronous one-step mechanism, exhibiting a non-polar nature and significant activation energies. These theoretical results are in agreement with the
experimental observations. The study also employs topological analyses such as ESP, RDG-NCI, and ELF to determine
active sites; distinguish hydrogen bonds, van der Waals interactions, and steric repulsive interactions; and predict electron
localization, respectively
Citation

M. BOUACHA Samir, (2024-02-14), "Theoretical analysis of mechanism and regio- and stereoselectivity of 1, 3-dipolar cycloaddition of cyclic nitrone and substituted alkenes by DFT method", [national] STRUCTURAL CHEMISTRY , SPRINGER/PLENUM PUBLISHERS

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2023-09-30

Removal of a food dye on two solid supports by adsorption

Activated carbon and natural clay are extremely promising for the removal of dyes in a water solution. Natural clay and activated carbon were characterized using X-ray diffraction (XRD) and Fourier-transform infrared spectroscopy (FTIR) techniques, and the food dye was characterized by UV-Visible. The effects of various experimental parameters, such as initial carmine concentration, contact time, temperature and pH were studied. The removal of the dye increases with the decrease in the initial concentration of carmine and the contact time of the solution. The percentage of carmine removal increases accordingly, reaching 97% for activated carbon and 67% for natural clay. Langmuir and Freundlich adsorption models were used for the adsorption equilibrium descriptions. The data was very well corrected with these models. Monolayer adsorption capacities were equal to 31 mgg-1 at pH 8.0 and 27°C. Adsorption measurements show that the adsorption process is very fast and physical in nature. Thermodynamic parameters such as enthalpy ∆H°, ∆S° entropy and ∆G° free enthalpy were also evaluated to reveal the nature of adsorption. The results explain that the adsorption process is an exothermic, spontaneous physisorption.
Citation

M. BOUACHA Samir, (2023-09-30), "Removal of a food dye on two solid supports by adsorption", [national] Brazilian Journal of Environmental Sciences (RBCIAMB) , Brazilian Association of Sanitary and Environmental Engineering (ABES).

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2014

A theoretical study of intramolecular Diels–Alder cycloaddition of E,E acrylate dienyl

La réaction de Diels-Alder intramoléculaire de dienyle acrylat a été étudié en utiliseant la méthode (DFT) au niveau B3LYP / 6-31G *. La régiosélectivité dans la réaction a été clarifiée avec différentes théories approches: calculs d'énergie d'activation et analyse DFT basés sur la réactivité indexe. Les résultats sont agrément avec l’expérience.
Citation

M. BOUACHA Samir, (2014), "A theoretical study of intramolecular Diels–Alder cycloaddition of E,E acrylate dienyl", [national] mini Workshop de chimie computationnelle , guelma

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theoretical study intramolecular Diels-Alder rection of E-E Acrylate dienyl.

Dans ce travail, on élucide théoriquement la stériosélectivité observée expérimentalement [12] et la réactivité chimique de la réaction IMDA du E, E- acrylate de diényle (figure B-3.7) .En basant sur les résultats expérimentaux, les produits endo et fusionnés sont des produits majoritaires à cause les interactions orbitalaires secondaires et la basse des barrières d’énergies respectivement. L’étude théorique sera menée à l’aide de : la théorie de l’état de transition (TST) et les indices statiques de réactivité.
Citation

M. BOUACHA Samir, (2014), "theoretical study intramolecular Diels-Alder rection of E-E Acrylate dienyl.", [national] Mini workshop de chimie computationnelle , guelma algeria

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2013

THEORETICAL STUDY OF 1, 3-DIPOLAR CYCLOADDITIONS OF PHENYLAZIDE WITH DIFFERENT OLEFINS USING DFT-BASED REACTIVITY INDEXES

The 1, 3-dipolar cycloaddition phenyl azide with a variety of olefins has been studied
using density functional theory (DFT) methods at the B3LYP/6-31G* level. The
regioselectivity ortho/meta in the reaction have been clarified with different theoretical
approaches: the activation energy calculations and DFT analysis based on the reactivity
indexes. Analysis of the results on the different reaction pathways shows that the reaction
takes place along a concerted mechanism and proceeds more or less asynchronously.
Citation

M. BOUACHA Samir, (2013), "THEORETICAL STUDY OF 1, 3-DIPOLAR CYCLOADDITIONS OF PHENYLAZIDE WITH DIFFERENT OLEFINS USING DFT-BASED REACTIVITY INDEXES", [national] International Journal of Chemical Modeling , novascience

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A theoretical study of the mechanism, stereoselectivity and Lewis acid catalyst on the Diels–Alder cycloaddition between furan and activated alkenes

A theoretical study of the mechanism, stereoselectivity, Lewis acid catalysts and solvent effects on the
Diels–Alder reactions of methyl acrylate and methyl methacrylate with furan has been carried out
through DFT calculations at the B3LYP/6-31G⁄ level of theory. Bond order and charge transfer analysis
indicate that these reactions take place via an asynchronous concerted mechanism. The Lewis acid catalyst changes the nature of the mechanism but not the stereoselectivity. The inclusion of solvent effects
does not change the obtained results in the gas phase study.
Citation

M. BOUACHA Samir, (2013), "A theoretical study of the mechanism, stereoselectivity and Lewis acid catalyst on the Diels–Alder cycloaddition between furan and activated alkenes", [national] Tetrahedron Letters , elsevier. ScienceDirect

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2010

Theoretical investigation of the regio and stereoselectivities of the polar cucloaddition deitoxyphosphoryl –N-methylnitrone with substited alkenes.

Atheoretical study of the region- and stereoselectivity of the diethoxy phosphoryl-N-methylnitrone with substituted alkenes (allyl alcohol and methyl acrylate) is carried out using DFT at the b3lyp/6-31G(pd) level of theory . FMO analysis and DFT based reactivity indices comfirmed the experimental ortho regiosomeric pathway. The potential energy surface analysis shows that 1,3 dipolar cycloaddition reactions for formation of the ort ho trans cycloaddition in both cases. The obtained result are in argreement with expremental data.
Citation

M. BOUACHA Samir, Abdelmalek Khorief Nacereddine, Abdelhafid Djerourou, , (2010), "Theoretical investigation of the regio and stereoselectivities of the polar cucloaddition deitoxyphosphoryl –N-methylnitrone with substited alkenes.", [national] Tetrahedron Letters , elsevier. ScienceDirect

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2008

The Comparison between the reaction of Menshulkin and the SN2 reaction.

La comparaison entre la réaction de Manshutkin et la réaction SN2 a été étudié en utilisant la méthode de théorie fonctionnelle de la densité (DFT) au niveau B3LYP / 6-31G *. L'analyse des résultats montre que les deux réactions sont déroulé selon un mécanisme concerté synchrone.
Citation

M. BOUACHA Samir, (2008), "The Comparison between the reaction of Menshulkin and the SN2 reaction.", [international] 2nd international symposium of theoritical chemistry , alger

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étude théorique de la réaction Diels–Alder par le calcul DFT.

La réaction de Diels-Alder entre l’isoprène avec une variété d'oléfines a été étudié en utilisant la méthode de théorie fonctionnelle de la densité (DFT) au niveau B3LYP / 6-31G *. La régiosélectivité ortho / méta dans la réaction a été clarifiée avec différentes théories approches: calculs d'énergie d'activation et analyse DFT basés sur la réactivité index. L'analyse des résultats sur les différentes voies de réaction montre que la réaction se déroule selon un mécanisme concerté et se déroule de façon plus ou moins asynchrone.
Citation

M. BOUACHA Samir, (2008), "étude théorique de la réaction Diels–Alder par le calcul DFT.", [international] north african confrence on computational physics and chemistry , oran

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2007

Modélisation et simulation d’une réaction de substitution nucléophile d’ordre 2 : SN2

La modélisation et simulation d’une réaction de substitution nucléophile d’ordre 2 : SN2 a été étudié en utilisant la méthode de théorie fonctionnelle de la densité (DFT) au niveau B3LYP / 6-31G * avec plusieurs
approches théorique pour étudier le mécanisme de cette réaction.L'analyse des résultats montre que la réaction est déroulé selon un mécanisme concerté synchrone.
Citation

M. BOUACHA Samir, (2007), "Modélisation et simulation d’une réaction de substitution nucléophile d’ordre 2 : SN2", [national] Huitièmes journées de chimie théorique , alger

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