Ionic Liquids from Theoretical Investigations

被引：224

作者：

Kirchner, Barbara ^{[1
]}

机构：

[1] Univ Leipzig, Wilhelm Ostwald Inst Phys & Theoret Chem, D-04103 Leipzig, Germany

来源：

IONIC LIQUIDS | 2009年 / 290卷

关键词：

All-atom; Basis sets; Continuum models; Coulombic interaction; Dispersion; Dispersion effects; Downscaling of charges; Electronic structure methods; Fully-flexible; Polarizable models; Reduced charges; Simulation time; Structure; Transferability; United atom; MOLECULAR-DYNAMICS SIMULATION; AB-INITIO; THERMODYNAMIC PROPERTIES; TRANSPORT-PROPERTIES; MOLAR VOLUME; FORCE-FIELD; 1-N-BUTYL-3-METHYLIMIDAZOLIUM HEXAFLUOROPHOSPHATE; 1-BUTYL-3-METHYLIMIDAZOLIUM HEXAFLUOROPHOSPHATE; ATOMISTIC SIMULATION; SHEAR VISCOSITY;

D O I：

10.1007/128_2008_36

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Theoretical investigations of ionic liquids are reviewed. Three main categories are discussed, i.e., static quantum chemical calculations (electronic structure methods), traditional molecular dynamics simulations and first-principles molecular dynamics simulations. Simple models are reviewed in brief.

引用

页码：213 / 262

页数：50

共 162 条

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