Theoretical investigations on C₆₀–ionic liquid interactions and their impacts on C₆₀ dispersion behavior

Abstract

Increased use and production of carbon nanomaterials (e.g., fullerene C60 ) 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 C60 with 6 different imidazolium-based ILs. The results indicate that C60 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 C60 during the C60 -IL interaction. The self-diffusion coefficient (D) of C60 in [C60 + IL] systems reaches the maximum in the case of moderate C60 -IL interaction (interaction energy, EINT ), implying that in this case a good dispersion of an agglomerate species of C60 is obtained. The D value of C60 in [C60 + IL +water] systems increases with an increase of the EINT , implying that the presence of ILs can play an important role in the aqueous dispersion of the C60 agglomerate.

Theoretical Study on the Solvation of C60 Fullerene by Ionic Liquids

“…Analogous results were reported by Wang et al 56 55 showed that for 43 (cation further of C60 than anion) but not for Wang et al 55 There is a discrepancy for the anion and cation RDFs first peak intensity, g(R 1 ), in the case of [BMIM][BF 4 ], Wang et al 55 reports g(R 1 ) larger for the cation than for the anion, whereas Maciel and Fileti 43 reported the reverse behavior in agreement with results reported in this work, Figure 4 and Table 2. Moreover, Wang et al 55 reports larger g(R 1 ) values for the cation than for the anion for all the six ILs studied.…”

Soot Nanoparticles Could Partake in Nucleation of Biogenic Particles in the Atmosphere: Using Fullerene as a Model Compound

“…Forcite Plus code was used to obtain the initial optimized structures of the studied systems at a molecular mechanics level [13][14][15][16]. The atomic configuration with the lowest total energy for each system was built as a set of inputs for geometry optimization and properties calculation at a quantum mechanics level.…”

Dissipative particle dynamic simulation and experimental assessment of the impacts of humic substances on aqueous aggregation and dispersion of engineered nanoparticles

“…There is a growing interest in exploring various computational approaches to better understand and generalize the fate and behavior of NPs in aqueous suspensions [17][18][19][20][21][22][23][24][25]. Brownian dynamics, molecular dynamics, and Monte Carlo simulations have been applied to analyze the details of NP agglomeration kinetics and agglomerate morphology [17,26,27].…”