Premium
Theoretical investigations on C 60 –ionic liquid interactions and their impacts on C 60 dispersion behavior
Author(s) -
Wang Zhuang,
Tang Lili,
Peijnenburg Willie J.G.M.
Publication year - 2014
Publication title -
environmental toxicology and chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.1
H-Index - 171
eISSN - 1552-8618
pISSN - 0730-7268
DOI - 10.1002/etc.2623
Subject(s) - van der waals force , ionic liquid , chemistry , dispersion (optics) , interaction energy , fullerene , non covalent interactions , chemical physics , mulliken population analysis , molecule , ionic bonding , population , computational chemistry , ion , organic chemistry , physics , hydrogen bond , demography , sociology , optics , catalysis
Increased use and production of carbon nanomaterials (e.g., fullerene C 60 ) and ionic liquids (ILs) may result in their concomitant releases into the environment. Inevitably there will be interactions between carbon nanoparticles (CNPs) and ILs. However, experimental data on the interaction of CNPs with ILs are not readily available, and the mechanism behind the interactions is still elusive. To contribute to an understanding of the molecular interactions established between CNPs and ILs, theoretical investigations at multiple levels were performed to determine the interactions of C 60 with 6 different imidazolium‐based ILs. The results indicate that C 60 mainly interacts with the IL molecules through the van der Waals, π–cation, and hydrophobic interactions. Mulliken population analysis suggests that charge transfer occurs from the IL to C 60 during the C 60 –IL interaction. The self‐diffusion coefficient ( D ) of C 60 in [C 60 + IL] systems reaches the maximum in the case of moderate C 60 –IL interaction (interaction energy, E INT ), implying that in this case a good dispersion of an agglomerate species of C 60 is obtained. The D value of C 60 in [C 60 + IL + water] systems increases with an increase of the E INT , implying that the presence of ILs can play an important role in the aqueous dispersion of the C 60 agglomerate. Environ Toxicol Chem 2014;33:1802–1808 . © 2014 SETAC