Theoretical Study of Renewable Ionic Liquids in the Pure State and with Graphene and Carbon Nanotubes.

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