The state of art in the prediction of efficiency and modeling of the processes of Benzene removal from water environment

چکیده مقاله

Adsorption of small molecules on nanomaterials emerged as an interesting research area in several fields. Nanomaterials can be used in the removal of hazardous pollutants or the collection of industrial reaction products from water. In this work, the adsorption of benzene (BEN) molecules on the carbon nitride (CN) and functionalized CN nanosheets is investigated using molecular dynamics (MD), welltempered metadynamics simulation, and quantum mechanical calculations. The obtained results showed that the functionalization of CN with polyethylene glycol (PEG) increased the adsorption of BEN at low concentrations. While in high concentrations, PEG covers the CN surface and prevents the absorption of some benzene molecules. Free energy calculation confirmed that the benzene molecule does not face any significant energy barriers to adsorb on pristine CN. At the most stable state, the free energy value of the PEG-CN system is around -261 kJ/mol, which is about 20 kJ/mol more than the free energy of the CN system.