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

doi:10.1021/ct500394t

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 journal › Article › peer-review

42 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 language	English
Pages (from-to)	4633-4643
Number of pages	11
Journal	Journal of Chemical Theory and Computation
Volume	10
Issue number	10
DOIs	https://doi.org/10.1021/ct500394t
Publication status	Published - 14 Oct 2014
Externally published	Yes

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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.",

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AU - Addicoat, Matthew A.

AU - Stefanovic, Ryan

AU - Webber, Grant B.

AU - Atkin, Rob

AU - Page, Alister J.

PY - 2014/10/14

Y1 - 2014/10/14

N2 - 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.

AB - 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.

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

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