Density Functional Theory analysis and molecular dynamic simulation to understand the mechanism of hazardous dyes adsorption onto cellulose in aqueous solution
Malika Khnifira, Wafaa Boumya, Jamal Atarki, M. Sadiq, Mohamed Abdennouri, Noureddine Barka
Topics & Concepts
AdsorptionCelluloseAqueous solutionHazardous wasteDensity functional theoryMechanism (biology)ChemistryMolecular dynamicsChemical engineeringComputational chemistryOrganic chemistryWaste managementPhysicsEngineeringQuantum mechanicsAdsorption and biosorption for pollutant removalDyeing and Modifying Textile FibersNanomaterials for catalytic reactions