Browsing by Author "Youghourta Belhocine"

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    Application of multilayer perceptron network and random forest models for modelling the adsorption of chlorobenzene on a modifed bentonite by intercalation with hexadecyltrimethyl ammonium (HDTMA)
    (Reaction Kinetics, Mechanisms and Catalysis, 2021-11-19) Nabil Bougdah; Salim Bousba; Youghourta Belhocine; Nabil Messikh
    Prediction of adsorption capacity, one of the most important properties of any adsorbent-adsorbate system, is crucial for adsorption studies. In this investigation, two approaches such as multilayer perceptron (MLP) and random forest (RF) were used to predict the adsorption capacity of hexadecyltrimethyl ammonium modifed bentonite to remove chlorobenzene (CB) from aqueous solution. The adsorption study was conducted in batch mode at diferent adsorption parameters. The results show that the adsorption processes were best described by Freundlich isotherm model, while the adsorption mechanism followed the pseudo-second order kinetics. It was observed that the structure of MLP model that give the best prediction consisted of three layers: input layer with four neurons, output layer with one neuron, and four neurons at hidden layer. The three important parameters for RF model were ntree=500, mtry=1, and node size=1. According to the results obtained, the MLP model provided slightly higher levels of accuracy with a consistently high coefcient of determination (R2=0.996) and low root mean square error (RMSE=0.00101) compared to RF model. (R2=0.969, RMSE=0.03008). Therefore, the initial concentration of CB with 35.29%, appeared to be the most infuential parameter in the adsorption of CB on the modifed bentonite.
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    Green and Fast Extraction of Chitin from Waste Shrimp Shells: Characterization and Application in the Removal of Congo Red Dye
    (Separations, 2023-12-13) Fatma Zohra Gharbi; Nabil Bougdah; Youghourta Belhocine; Najoua Sbei
    Due to their detrimental and carcinogenic effects, synthetic organic dyes pose significant environmental and health risks. Consequently, addressing the bioremediation of industrial wastewater containing these organic dyes has become an urgent environmental concern. The adsorption using low-cost and green materials is one of the best alternative techniques for the removal of dyes. This study aims to investigate the use of chitin to eliminate Congo red (CR), an anionic dye, from wastewater. The chitin was produced from shrimp shell in a quick and environmentally friendly manner by utilizing a co-solvent (glycerol/citric acid (GLC)). The resulting adsorbent was characterized through various techniques, including X-ray diffraction (XRD), scanning electron microscopy (SEM), and FT-IR spectroscopy. The effectiveness of CR removal with chitin was studied with respect to contact time, adsorbent dose, initial pH, equilibrium isotherms, and kinetic and thermodynamic parameters. It was observed that variations in the dye concentration and pH significantly influenced the removal of CR with chitin. Under optimal operating conditions (pH = 7, contact time = 130 min, temperature = 50 ◦C), the adsorption capacity reached 29.69 ± 0.2 mg/g. The experimental data revealed that CR adsorption onto a chitin adsorbent is better represented by a Langmuir isotherm.
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    In Search of Preferential Macrocyclic Hosts for Sulfur Mustard Sensing and Recognition: A Computational Investigation through the New Composite Method r2SCAN-3c of the Key Factors Influencing the Host-Guest Interactions
    (journal Nanomaterials, 2022-07-22) Fatine Ali Messiad; Ammouchi Nesrine; Youghourta Belhocine; Hanan Alhussain
    Sulfur mustard (SM) is a harmful warfare agent that poses a serious threat to human health and the environment. Thus, the design of porous materials capable of sensing and/or capturing SM is of utmost importance. In this paper, the interactions of SM and its derivatives with ethylpillar[5]arene (EtP[5]) and the interactions between SM and a variety of host macrocycles were investigated through molecular docking calculations and non-covalent interaction (NCI) analysis. The electronic quantum parameters were computed to assess the chemical sensing properties of the studied hosts toward SM. It was found that dispersion interactions contributed significantly to the overall complexation energy, leading to the stabilization of the investigated systems. DFT energy computations showed that SM was more efficiently complexed with DCMP[5] than the other hosts studied here. Furthermore, the studied macrocyclic containers could be used as host-based chemical sensors or receptors for SM. These findings could motivate experimenters to design efficient sensing and capturing materials for the detection of SM and its derivatives.