• 제목/요약/키워드: IL-35

검색결과 2,358건 처리시간 0.028초

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

  • Wang, Zhuang;Tang, Lili;Wang, Degao
    • Bulletin of the Korean Chemical Society
    • /
    • 제35권9호
    • /
    • pp.2679-2683
    • /
    • 2014

  • 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 ${\pi}$-cation interaction contributed to mechanism of the $C_{60}$-IL interaction more than ${\pi}$-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 $D_{fullerene}$.

  • https://doi.org/10.5012/bkcs.2014.35.9.2679 인용 PDF KSCI KPUBS HTML