Impacts of C6o-Ionic Liquids (ILs) Interactions and IL Alkyl Chain Length on C_(60) Dispersion Behavior: Insights at the Molecular Level

摘要

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 7i-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).