Combined molecular dynamics simulations and experimental studies of the removal of cationic dyes on the eco-friendly adsorbent of activated carbon decorated montmorillonite Mt@AC
Hassan Ouachtak, Anouar El Guerdaoui, Rachid El Haouti, Redouane Haounati, Hamza Ighnih, Yahya Toubi, Fadi Alakhras, Rabia Rehman, Naima Hafid, Abdelaziz Aït Addi, Mohamed Labd Taha
Abstract
→ 0, RMSE lower). Molecular dynamic simulations are run to gain insights on the adsorption process. According to the RDF analysis and interaction energy calculations, the obtained results reveal a better affinity of the CV molecule with both the AC sheet and montmorillonite framework as compared with MB. This finding suggests that CV is adsorbed to a larger extent onto the nanocomposite material which is in good agreement with the adsorption isothermal experiment observations.
Topics & Concepts
AdsorptionCrystal violetMontmorilloniteCationic polymerizationNanocompositeMethylene blueLangmuir adsorption modelChemistryActivated carbonChemical engineeringMolecular dynamicsMaterials scienceOrganic chemistryNanotechnologyComputational chemistryCatalysisPhotocatalysisMedicinePathologyEngineeringAdsorption and biosorption for pollutant removalNanomaterials for catalytic reactions