Addicoat Matthew A, Stefanovic Ryan, Webber Grant B, Atkin Rob, Page Alister J
School of Engineering and Science, Jacobs University Bremen , Campus Ring 1, 28759 Bremen, Germany.
Newcastle Institute for Energy and Resources, The University of Newcastle , NSW 2308, Callaghan, Australia.
J Chem Theory Comput. 2014 Oct 14;10(10):4633-4643. doi: 10.1021/ct500394t. Epub 2014 Aug 27.
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 -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.
密度泛函紧束缚（DFTB）方法比全密度泛函理论（DFT）快约100至1000倍，已被用于模拟质子离子液体（IL）离子、离子簇和本体液体的结构与性质。使用DFTB确定的多种IL阳离子和阴离子的质子亲和能通常能将G3B3值重现至5 - 10千卡/摩尔以内。用DFTB预测的 - 烷基硝酸铵簇（多达450个量子化学原子）的结构和热力学稳定性与用DFT确定的结果高度吻合。使用具有周期性边界条件的DFTB模拟的IL本体结构与已发表的中子衍射数据高度一致。
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