Adsorption mechanism investigation of methylthioninium chloride dye onto some metal phosphates using Monte Carlo dynamic simulations and DFT calculations
Jamal Attarki, Malika Khnifira, Wafaa Boumya, A. Mahsoune, El Mokhtar Lemdek, M. Sadiq, Mohamed Abdennouri, Savaş Kaya, Noureddine Barka
Topics & Concepts
AdsorptionChemisorptionChemistryMoleculeExothermic reactionPhysical chemistryMonte Carlo methodHOMO/LUMOMolecular dynamicsComputational chemistryInorganic chemistryOrganic chemistryMathematicsStatisticsAdsorption and biosorption for pollutant removalIron oxide chemistry and applicationsChemical Synthesis and Characterization