title: Theoretical Study of Renewable Ionic Liquids in the Pure State and with Graphene and Carbon Nanotubes.
abstract: The N-ethyl-N-(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.
authors: Department of Chemistry, University of Burgos , 09001 Burgos, Spain.
authors: Gregorio
authors: G
authors: García
authors: Department of Chemical Engineering, Qatar University , P.O. Box 2713, Doha, Qatar.
authors: Mert
authors: M
authors: Atilhan
authors: Department of Chemistry, University of Burgos , 09001 Burgos, Spain.
authors: Santiago
authors: S
authors: Aparicio
mesh_terms: D006108:Graphite / Q000737:chemistry*; D006860:Hydrogen Bonding; D052578:Ionic Liquids / Q000737:chemistry*; D008962:Models, Theoretical; D056004:Molecular Dynamics Simulation; D037742:Nanotubes, Carbon / Q000737:chemistry*
chemical_list: D052578:Ionic Liquids; D037742:Nanotubes, Carbon; D006108:Graphite