title: Assessment of the Density Functional Tight Binding Method for Protic Ionic Liquids.
abstract: Density functional tight binding (DFTB), which is ∼100-1000 times faster than full density functional theory (DFT), has been used to simulate the structure and properties of protic ionic liquid (IL) ions, clusters of ions and the bulk liquid. Proton affinities for a wide range of IL cations and anions determined using DFTB generally reproduce G3B3 values to within 5-10 kcal/mol. The structures and thermodynamic stabilities ofn-alkyl ammonium nitrate clusters (up to 450 quantum chemical atoms) predicted with DFTB are in excellent agreement with those determined using DFT. The IL bulk structure simulated using DFTB with periodic boundary conditions is in excellent agreement with published neutron diffraction data.
authors.affiliation: School of Engineering and Science, Jacobs University Bremen , Campus Ring 1, 28759 Bremen, Germany.
authors.forename: Matthew A
authors.initials: MA
authors.lastname: Addicoat
authors.affiliation: Newcastle Institute for Energy and Resources, The University of Newcastle , NSW 2308, Callaghan, Australia.
authors.forename: Ryan
authors.initials: R
authors.lastname: Stefanovic
authors.affiliation: Newcastle Institute for Energy and Resources, The University of Newcastle , NSW 2308, Callaghan, Australia.
authors.forename: Grant B
authors.initials: GB
authors.lastname: Webber
authors.affiliation: Newcastle Institute for Energy and Resources, The University of Newcastle , NSW 2308, Callaghan, Australia.
authors.forename: Rob
authors.initials: R
authors.lastname: Atkin
authors.affiliation: Newcastle Institute for Energy and Resources, The University of Newcastle , NSW 2308, Callaghan, Australia.
authors.forename: Alister J
authors.initials: AJ
authors.lastname: Page