title: PAMAM dendrimers and graphene: materials for removing aromatic contaminants from water.
abstract: We present results from experiments and atomistic molecular dynamics simulations on the remediation of naphthalene by polyamidoamine (PAMAM) dendrimers and graphene oxide (GrO). Specifically, we investigate 3rd-6th generation (G3-G6) PAMAM dendrimers and GrO with different levels of oxidation. The work is motivated by the potential applications of these emerging nanomaterials in removing polycyclic aromatic hydrocarbon contaminants from water. Our experimental results indicate that GrO outperforms dendrimers in removing naphthalene from water. Molecular dynamics simulations suggest that the prominent factors driving naphthalene association to these seemingly disparate materials are similar. Interestingly, we find that cooperative interactions between the naphthalene molecules play a significant role in enhancing their association to the dendrimers and GrO. Our findings highlight that while selection of appropriate materials is important, the interactions between the contaminants themselves can also be important in governing the effectiveness of a given material. The combined use of experiments and molecular dynamics simulations allows us to comment on the possible factors resulting in better performance of GrO in removing polyaromatic contaminants from water.
authors.affiliation: †Department of Chemical and Biomolecular Engineering, Clemson University, Clemson, South Carolina 29634, United States.
authors.forename: Ryan S
authors.initials: RS
authors.lastname: DeFever
authors.affiliation: ‡Center for Environmental Implications of Nanotechnology and Department of Civil and Environmental Engineering, Duke University, Durham, North Carolina 27708, United States.
authors.forename: Nicholas K
authors.initials: NK
authors.lastname: Geitner
authors.affiliation: §Pacific Northwest National Laboratory, 902 Battelle Boulevard, P.O. Box 999, MSIN K2-44, Richland, Washington 99354, United States.
authors.forename: Priyanka
authors.initials: P
authors.lastname: Bhattacharya
authors.affiliation: ∥Department of Physics and Astronomy, Clemson University, Clemson, South Carolina 29634, United States.
authors.forename: Feng
authors.initials: F
authors.lastname: Ding
authors.affiliation: ⊥ARC Center of Excellence in Convergent Bio-Nano Science and Technology, Monash University, 381 Royal Parade, Parkville, Victoria 3052, Australia.
authors.forename: Pu Chun
authors.initials: PC
authors.lastname: Ke
authors.affiliation: †Department of Chemical and Biomolecular Engineering, Clemson University, Clemson, South Carolina 29634, United States.
authors.forename: Sapna
authors.initials: S
authors.lastname: Sarupria
mesh_terms: D050091:Dendrimers / Q000737:chemistry*; D006108:Graphite / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D009281:Naphthalenes / Q000302:isolation & purification*; D011084:Polycyclic Aromatic Hydrocarbons / Q000737:chemistry / Q000302:isolation & purification*; D014874:Water Pollutants, Chemical / Q000302:isolation & purification*
chemical_list: D050091:Dendrimers; D009281:Naphthalenes; C104700:PAMAM Starburst; D011084:Polycyclic Aromatic Hydrocarbons; D014874:Water Pollutants, Chemical; C031721:naphthalene; D006108:Graphite