Adsorption of Linuron by the chitosan-bentonite composite: Kinetic, thermodynamic, and theoretical studies

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2025-03-11 DOI:10.1016/j.comptc.2025.115160

Lama Rissouli , Mohamed Berradi , Mohamed Chabbi , Abdesselam Eddaoukhi , Ikram Chaer , Naoual El-Aouni , Omar Berradi , Ahmed El Yacoubi , Safi Zaki , Avni Berisha , Abderrahim El Bachiri , Nuha Wazzan , Mohamed Benicha

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引用次数: 0

Abstract

There is an increasing need for research on the use of cost-effective materials to decontaminate wastewater polluted with Linuron. In this context, we investigated the application of a chitosan-bentonite composite for the removal of Linuron from aqueous solutions. The experiments were conducted in batch mode under varying experimental conditions. Adsorption was examined as a function of mass ratio, adsorbent amount, initial herbicide concentration, contact time, and pH. The Langmuir and Freundlich models were applied to analyze the results, while the kinetics were described using the pseudo-first and pseudo-second-order models. The results indicated that the Langmuir model provided a better fit for Linuron adsorption, whereas the pseudo-first-order model more accurately described the kinetics at the optimum pH. On the other hand, the molecular geometry of Linuron in aqueous solutions was determined using the Density Functional Theory (DFT) method at the B3LYP/6-311+g(d,p) level of theory, along with the Conductor-like Polarizable Continuum Model (CPCM) solvation model. The global chemical reactivity indicators were calculated based on the frontier molecular orbitals. Local reactivity indices were determined using Mulliken charges, natural population charges, and Fukui functions. Furthermore, the optimal adsorption configuration of Linuron molecules was identified to accurately estimate the energy involved and ensure the success of the adsorption process. To analyze and calculate adsorption energies, a model was developed to represent the interaction between the adsorbed molecule and the clay surface. The Monte Carlo (MC) method was used to thoroughly examine the configuration. The presence of strong interactions and negative adsorption energies indicates that Linuron molecules are attracted to and stable at the interface. Molecular dynamics (MD) simulations further validated the robustness of the results.

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.