Competitive adsorption of methanol co-solvent and dioctyl phthalate on functionalized graphene sheet: Integrated investigation by molecular dynamics simulations and quantum chemical calculations
Yi Peng, Xiangzhi Zuo, Di Lang, Min Wu, Dong Wei, Quan Chen, Lijuan Zhang
Topics & Concepts
GrapheneAdsorptionMethanolChemistrySolventHydrophobic effectMolecular dynamicsChemical engineeringInorganic chemistryMaterials scienceOrganic chemistryNanotechnologyComputational chemistryEngineeringAdsorption and biosorption for pollutant removalGeochemistry and Elemental AnalysisFluoride Effects and Removal