Assessment of the density functional tight binding method for protic ionic liquids

Matthew A. Addicoat, Ryan Stefanovic, Grant B. Webber, Rob Atkin, Alister J. Page

Research output: Contribution to journalArticle

31 Citations (Scopus)

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 of n-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.

Original languageEnglish
Pages (from-to)4633-4643
Number of pages11
JournalJournal of Chemical Theory and Computation
Volume10
Issue number10
DOIs
Publication statusPublished - 14 Oct 2014
Externally publishedYes

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