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- W2155650444 abstract "Simulations at multiple levels were performed to investigate the aqueous adsorption of phthalate esters ( PAEs ) on carbon nanoparticles and to find the competitive effect of a low molecular weight natural organic acid (benzoic acid) on the adsorption process. Six PAEs of varying alkyl side chain lengths and three carbon‐based nanomaterials including a single‐walled carbon nanotube ( SWNT ), double‐walled carbon nanotube ( DWNT ), and graphene ( G ) were studied. Results showed that the adsorption energies calculated using density functional theory increase with increasing length of the PAE alkyl chain. G exhibits higher adsorption capacity for the PAEs than SWNT and DWNT . The absolute adsorption energies of these systems also display a positive linear correlation with the hydrophobicity of the PAE molecules. Molecular dynamics simulations indicate that the presence of neutral/anionic benzoic acid in water alleviates the PAE adsorption. Furthermore, anionic benzoic acid exerts more impact on the PAE adsorption than the neutral form." @default.
- W2155650444 created "2016-06-24" @default.
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- W2155650444 date "2015-05-26" @default.
- W2155650444 modified "2023-10-07" @default.
- W2155650444 title "Elucidating Adsorption Mechanisms of Phthalate Esters upon Carbon Nanotubes/Graphene and Natural Organic Acid Competitive Effects in Water by DFT and MD Calculations" @default.
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- W2155650444 doi "https://doi.org/10.1002/bkcs.10309" @default.
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