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
收藏
页码:213 / 262
页数:50
相关论文
共 162 条
[1]   Application of hole theory to define ionic liquids by their transport properties [J].
Abbott, Andrew P. ;
Harris, Robert C. ;
Ryder, Karl S. .
JOURNAL OF PHYSICAL CHEMISTRY B, 2007, 111 (18) :4910-4913
[2]  
Allen MP, 1987, COMPUTER SIMULATIONS, DOI DOI 10.2307/2938686
[3]   How does water affect the dynamics of the room-temperature ionic liquid 1-hexyl-3-methylimidazolium hexafluorophosphate and the fluorescence spectroscopy of coumarin-153 when dissolved in it? [J].
Annapureddy, Harsha V. R. ;
Hu, Zhonghan ;
Xia, Junchao ;
Margulis, Claudio J. .
JOURNAL OF PHYSICAL CHEMISTRY B, 2008, 112 (06) :1770-1776
[4]   A microscopic view of substitution reactions solvated by ionic liquids [J].
Arantes, Guilherme M. ;
Ribeiro, Mauro C. C. .
JOURNAL OF CHEMICAL PHYSICS, 2008, 128 (11)
[5]   Computing the 1H NMR spectrum of a bulk ionic liquid from snapshots of Car-Parrinello molecular dynamics simulations [J].
Bagno, Alessandro ;
D'Amico, Fabio ;
Saielli, Giacomo .
CHEMPHYSCHEM, 2007, 8 (06) :873-881
[6]   Computer simulation of diffusion coefficients of the room-temperature ionic liquid [bmim][BF4]:: Problems with classical simulation techniques [J].
Bagno, Alessandro ;
D'Amico, Fabio ;
Saielli, Giacomo .
JOURNAL OF MOLECULAR LIQUIDS, 2007, 131 (SPEC. ISS.) :17-23
[7]   Computing the NMR spectrum of a bulk ionic liquid phase by QM/MM methods [J].
Bagno, Alessandro ;
D'Amico, Fabio ;
Saielli, Giacomo .
JOURNAL OF PHYSICAL CHEMISTRY B, 2006, 110 (46) :23004-23006
[8]   Ab initio studies on [bmim][PF6]-CO2 mixture and CO2 clusters [J].
Bhargava, B. L. ;
Saharay, M. ;
Balasubramanian, S. .
BULLETIN OF MATERIALS SCIENCE, 2008, 31 (03) :327-334
[9]   Modelling room temperature ionic liquids [J].
Bhargava, B. L. ;
Balasubramanian, Sundaram ;
Klein, Michael L. .
CHEMICAL COMMUNICATIONS, 2008, (29) :3339-3351
[10]   Ab initio molecular dynamics simulation of a 1-ethyl-3-methylimidazolium fluoride-hydrogen fluoride mixture [J].
Bhargava, B. L. ;
Balasubramanian, S. .
JOURNAL OF PHYSICAL CHEMISTRY B, 2008, 112 (25) :7566-7573