Impacts of C₆₀-Ionic Liquids (ILs) Interactions and IL Alkyl Chain Length on C₆₀Dispersion Behavior: Insights at the Molecular Level

Abstract

Mechanisms underlying the impacts of interactions between carbon nanoparticles (CNPs) and ionic liquids (ILs) on the physicochemical behavior of CNPs need to be more full worked out. This manuscript describes a theoretical investigation at multiple levels on the interactions of fullerene C 60 with 21 imidazolium-based ILs of varying alkyl side chain lengths and anionic types and their impacts on C 60 dispersion behavior. Results show that π-cation interaction contributed to mechanism of the C 60 -IL interaction more than π-anion interaction. The calculated interaction energy (E INT ) indicates that C 60 can form stable complex with each IL molecule. Moreover, the direction of charge transfer occurred from IL to C 60 during the C 60 -IL interaction. Quantitative models were developed to evaluate the self-diffusion coefficient of C 60 (D fullerene ) in bulk ILs. Three interpretative molecular descriptors (heat of formation, E INT , and charge) that describe the C 60 -IL interactions and the alkyl side chain length were found to be determinants affecting D fullerene .

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.…”

Simulating Molecular Interactions of Carbon Nanoparticles with a Double-Stranded DNA Fragment

“…However, comprehensive experimental mapping of CNP aqueous behavior for the large number of present and anticipated emerging CNMs is a daunting and possibly impractical task. To date, molecular simulation has emerged as a promising and powerful tool that can effectively probe the interaction mechanism of organic molecules upon the surface of CNPs [14][15][16][17]. Therefore, more studies are needed to probe the potential adsorption and dispersion behaviors of CNPs in the presence of biomacromolecules at a molecular level.…”

Elucidating Adsorption Mechanisms of Phthalate Esters upon Carbon Nanotubes/Graphene and Natural Organic Acid Competitive Effects in Water by DFT and MD Calculations

“…Nowadays, computational techniques and models are making a significant contribution to the application and risk assessment of CNMs . Many research studies provide concrete evidence of how to benchmark the computational methodology for assessing the interactions of CNPs with chemical pollutants.…”