Theoretical Study of Renewable Ionic Liquids in the
Pure State and with Graphene and Carbon Nanotubes
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Abstract
The <i>N</i>-ethyl-<i>N</i>-(furan-2-ylmethyl)ethanaminium
dihydrogen phosphate ionic liquid was studied as a model of ionic
liquids which can be produced from totally renewable sources. A computational
study using both molecular dynamics and density functional theory
methods was carried out. The properties, structuring, and intermolecular
interactions (hydrogen bonding) of this fluid in the pure state were
studied as a function of pressure and temperature. Likewise, the adsorption
on graphene and the confinement between graphene sheets was also studied.
The solvation of single walled carbon nanotubes in the selected ionic
liquid was analyzed together with the behavior of ions confined inside
these nanotubes. The reported results show remarkable properties for
this fluid, which show that many of the most relevant properties of
ionic liquids and their ability to interact with carbon nanosystems
may be maintained and even improved using new families of renewable
compounds instead of classic types of ionic liquids with worse environmental,
toxicological, and economical profiles