Abstract
Theoretical investigations of ionic liquids are reviewed. Three main cate-gories 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.
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Abbreviations
- σ :
-
Hard-sphere diameter
- ε 0 :
-
Dielectric permittivity
- μA :
-
Chemical potential of substance A
- ∆E :
-
Energy difference, adiabatic interaction energy
- \(\Delta E_{{\rm{diss}}}^{{\rm{cp}}}\) :
-
Dissociation energy counterpoise corrected, adiabatic interaction energy counterpoise corrected
- ∆E diss :
-
Dissociation energy, adiabatic interaction energy
- ∆G solv :
-
Solvation free energies
- ∆h vap :
-
Molar enthalpy of vaporization
- μi :
-
Dipole moment
- [BF4]− :
-
Tetrafluoroborate
- [Cn Cnim]+ :
-
1-Alkyl-3-alkyl imidazolium
- [Cnmim]+ :
-
1-Alkyl-3-methyl imidazolium
- [DCA]− :
-
Dicyanamide
- [DMFH]+ :
-
N,N′ -Dimethylformamide cation
- [EtSO4]− :
-
Ethylsulfate
- [FeCl4]− :
-
Tetrachloroferrate
- [FS(O2)2N]− :
-
Bis(fluorosulfonyl)imide
- [L]− :
-
Lactate
- [MeSO4]− :
-
Methylsulfate
- [Nabcd]+ :
-
Ammonium with a–d different alkyl-chains
- [NO3]− :
-
Nitrate
- [NTf2]− = [TFSI]− :
-
Bis(trifluoromethylsulfonyl)imide
- [P14]+ :
-
N-Butyl-N-methyl-pyrrolidinium
- [PF6]− :
-
Hexafluorophosphate
- [PSPy]+ :
-
N-Propane sulfonic acid pyridinium
- [pTSA]− :
-
p-Toluenesulfonic acid anion
- [SCN]− :
-
Thiocyanite
- [TfO]− = [CF3SO3]− :
-
Triflate, trifluoromethanesulfonate
- [TMG]+ :
-
1,1,3,3-Tetramethylguanidinium
- < >:
-
Ensemble average
- AIMD:
-
Ab initio molecular dynamics; molecular dynamics with electronic structure calculations on the fly; see also FPMD and [1]
- AMI:
-
Semiempirical model; see [2]
- CNDO:
-
Complete neglect of differential overlap; semiempirical method; see [2]
- DFT:
-
Density functional theory; static quantum chemical method using functionals of the electronic density to account for electron correlation; see [2]
- e :
-
Electronic charge
- FPMD:
-
First-principles molecular dynamics; see AIMD
- HĤ :
-
Hamilton operator
- H :
-
Solvent interaction energy of a hybrid molecule
- HF:
-
Hartree–Fock; static quantum chemical method neglecting electron correlation per definition; see [2]
- IL:
-
Ionic liquid
- MC:
-
Monte-Carlo (simulations); see [3]
- MD:
-
Molecular dynamics (simulations); dynamical description based on classical mechanics; see [4]
- MP2:
-
Second-order Moller–Plesset perturbation theory; correlated static quantum chemical method; see [2]
- NEMD:
-
Non-equilibrium molecular dynamics
- NPA:
-
Natural population analysis
- NPT:
-
NPT ensemble: isothermal–isobaric ensemble; constant particle (N), pressure (P), and temperature (T) simulation
- PES:
-
Potential energy surface
- PIL:
-
Protic ionic liquids
- PM3:
-
Semiempirical method; see [2]
- QC:
-
Quantum chemical
- QM/MM:
-
Hybrid quantum-mechanical/molecular-mechanical calculations
- QSAR:
-
Quantitative structure activity relationships
- RDF:
-
Radial distribution functions, these functions reflect the structure of a liquid
- u :
-
Molar internal energy
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Acknowledgment
This work was supported by the DFG, in particular by the ERA Chemistry Program and by the SPP-1191 Program. Computer time from the RZ Leipzig, the HLRS Stuttgart and NIC Jülich is gratefully acknowledged. I would furthermore like to thank the following individuals for helpful suggestions and discussions: Christian Spickermann and Dietmar Dath.
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Kirchner, B. (2008). Ionic Liquids from Theoretical Investigations. In: Kirchner, B. (eds) Ionic Liquids. Topics in Current Chemistry, vol 290. Springer, Berlin, Heidelberg. https://doi.org/10.1007/128_2008_36
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