Adsorption mechanisms investigation of methylene blue on the (0 0 1) zeolite 4A surface in aqueous medium by computational approach and molecular dynamics
Malika Khnifira, S. El Hamidi, M. Sadiq, Selçuk Şimşek, Savaş Kaya, Noureddine Barka, Mohamed Abdennouri
Topics & Concepts
ChemistryAdsorptionHOMO/LUMOMolecular orbitalComputational chemistryIntramolecular forceChemical physicsMolecular dynamicsDensity functional theoryChemisorptionProtonationNatural bond orbitalPhysical chemistryMoleculePhotochemistryOrganic chemistryIonAdsorption and biosorption for pollutant removalZeolite Catalysis and SynthesisChemistry and Chemical Engineering