Theoretical Study of Amino Acid-Based Ionic Liquids Interacting with Carbon Nanosystems

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• 作者：Cesar Herrera ; Rafael Alcalde ; Gregorio Garc铆a ; Mert Atilhan ; Santiago Aparicio
• 刊名：Journal of Physical Chemistry C
• 出版年：2015
• 出版时间：December 3, 2015
• 年：2015
• 卷：119
• 期：48
• 页码：27080-27094
• 全文大小：868K
• ISSN：1932-7455

文摘

The properties of 1-ethyl-3-methylimidazolium glycinate ionic liquid regarding fullerenes, graphene, and single-walled carbon nanotubes are studied using classical molecular dynamics simulations. Endohedral fullerenes forming C60 to C540 containing a variable number of confined ions are studied, and the solvation of these systems by bulk liquid phases is also studied. The adsorption of the ionic liquid on top of graphene sheets and the confinement between two sheets are also analyzed as a function of intersheet separation. Likewise, confinement inside single-walled nanotubes as a function of nanotube diameter is analyzed together with ionic mobility in comparison with bulk phases. External solvation, densification, and layering around the nanotubes are also considered. The properties of these systems involving amino acid-based ionic liquids are compared with available studies involving classical imidazolium ionic liquids with other types of ions.