Assessment of the Density Functional Tight Binding Method for Protic Ionic Liquids

被引：39

作者：

Addicoat, Matthew A. ^{[1
]}

Stefanovic, Ryan ^{[2
]}

Webber, Grant B. ^{[2
]}

Atkin, Rob ^{[2
]}

Page, Alister J. ^{[2
]}

机构：

[1] Univ Bremen, Sch Sci & Engn, D-28759 Bremen, Germany

[2] Univ Newcastle, Newcastle Inst Energy & Resources, Callaghan, NSW 2308, Australia

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2014年 / 10卷 / 10期

基金：

澳大利亚研究理事会;

关键词：

INITIO MOLECULAR-DYNAMICS; NEAR-SURFACE STRUCTURE; SET MODEL CHEMISTRY; ELECTRONIC-STRUCTURE; HYDROGEN-BONDS; CHAIN-LENGTH; TEMPERATURE; NANOSTRUCTURE; ENERGY; PERFORMANCE;

D O I：

10.1021/ct500394t

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070305 [高分子化学与物理];

摘要：

Density functional tight binding (DFTB), which is similar to 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.

引用

页码：4633 / 4643

页数：11

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