Methylene Blue Dye Removal Using Activated Carbon Derived from Argan Kernels: Experimental and Computational Studies

Abstract

Industrial effluent-induced water pollution persists as a critical global concern, posing significant environmental risks. In response, the scientific community has developed a wide range of methodologies, notably physico-chemical processes such as adsorption, to abate effluent contamination. This study examines the potential of an environmentally sustainable sorbent derived from indigenous Moroccan argan fruits to reduce the harmful effects of pollutants through physical and chemical adsorption mechanisms. To rigorously evaluate the adsorbent's performance, synthetic effluents containing methylene blue dye were meticulously prepared for analysis. Experimental findings demonstrated significant removal rates, particularly within the initial 15 minutes. Furthermore, comprehensive analyses were conducted to determine the impact of adsorbent mass and concentration on purification efficiency, highlighting the pronounced efficacy of argan powder in adsorbing methylene blue. Additionally, comprehensive theoretical investigations including density functional theory (DFT) and molecular dynamics (MD) simulations have been conducted to elucidate the intricate adsorption mechanisms of methylene blue (MB) on activated carbon (AC). These advanced computational approaches provide valuable insights into the molecular interactions and adsorption dynamics, further elucidating the physicochemical properties governing the adsorption process.