Molecular Dynamics Study of Sunset Yellow Removal from Aqueous Solution by MXene

Sunset yellow (SY) is a synthetic azo dye widely used in the food, pharmaceutical, and cosmetic industries to impart a vibrant orange-yellow color. The azo dyes are known for their persistence and resistance to degradation, leading to the contamination of aquatic ecosystems. When released into water, sunset yellow can negatively impact aquatic life, potentially causing toxic effects. This study uses molecular dynamics (MD) simulations to explore the adsorption mechanisms of SY molecule on MXene surface. The simulations reveal that chemical bonds can form between the oxygen atoms in sunset yellow molecules and the surface atoms of the MXene adsorbent. Furthermore, the proximity of SY molecules to the MXene surface promotes adsorption through л-л interactions between the aromatic rings of SY and the MXene. Fluorine and Aluminum atoms on the MXene adsorbent contribute to van der Waals interactions during SY adsorption.

کلیدواژه ها:

Sunset Yellow - Wastewater Treatment ، MXene ، MD Simulation ، Adsorption