Molecular dynamic simulations and quantum chemical calculations of adsorption process using amino-functionalized silica
Yan Cao, Rahime Eshaghi Malekshah, Zahra Heidari, Rasool Pelalak, Azam Marjani, Saeed Shirazian
Topics & Concepts
AdsorptionHOMO/LUMOChemistryMoleculeCationic polymerizationMolecular dynamicsSurface modificationSelective adsorptionRhodamine BComputational chemistryChemical engineeringPhysical chemistryOrganic chemistryPhotocatalysisCatalysisEngineeringAdsorption and biosorption for pollutant removalMesoporous Materials and CatalysisIonic liquids properties and applications