- Title
- Assessment of the density functional tight binding method for protic ionic liquids
- Creator
- Addicoat, Matthew A.; Stefanovic, Ryan; Webber, Grant B.; Atkin, Rob; Page, Alister J.
- Relation
- ARC
- Relation
- Journal of Chemical Theory and Computation Vol. 10, Issue 10, p. 4633-4643
- Publisher Link
- http://dx.doi.org/10.1021/ct500394t
- Publisher
- American Chemical Society
- Resource Type
- journal article
- Date
- 2014
- Description
- 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.
- Subject
- density functional tight binding (DFTB); protic ionic liquids; IL structure; molecular dynamics
- Identifier
- http://hdl.handle.net/1959.13/1299366
- Identifier
- uon:19863
- Identifier
- ISSN:1549-9618
- Rights
- This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Chemical Theory and Computation, ©2014 American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://dx.doi.org/10.1021/ct500394t
- Language
- eng
- Full Text
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