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Computational insights into the sorption mechanism of polycyclic aromatic hydrocarbons by carbon nanotube through density functional theory calculation and molecular dynamics simulation

Chemical EngineeringEngineeringNatural SciencesPhysical ChemistryComputational InsightsMolecular Dynamics SimulationComputational ChemistryChemistryQuantum ChemistryMolecular KineticsMolecular DynamicsMolecular Design