The DOI matches its Crossref record; 87 of the 87 references it cites were found in a registry or an index.
Polarizable Force Field Development and Molecular Dynamics Simulations of Ionic Liquids
Abstract
A many-body polarizable force field has been developed and validated for ionic liquids (ILs) containing 1-methyl-3-alkylimidazolium, 1-alkyl-2-methyl-3-alkylimidazolium, N-methyl-N-alkylpyrrolidinium, N-alkylpyridinium, N-alkyl-N-alkylpiperidinium, N-alkyl-N-alkylmorpholinium, tetraalkylammonium, tetraalkylphosphonium, N-methyl-N-oligoetherpyrrolidinium cations and BF(4)(-), CF(3)BF(3)(-), CH(3)BF(3)(-), CF(3)SO(3)(-), PF(6)(-), dicyanamide, tricyanomethanide, tetracyanoborate, bis(trifluoromethane sulfonyl)imide (Ntf(2)(-) or TFSI(-)), bis(fluorosulfonyl)imide (FSI(-)) and nitrate anions. Classical molecular dynamics (MD) simulations have been performed on 30 ionic liquids at 298, 333, and 393 K. The IL density, heat of vaporization, ion self-diffusion coefficient, conductivity, and viscosity were found in a good agreement with available experimental data. Ability of the developed force field to predict ionic crystal cell parameters has been tested on four ionic crystals containing Ntf(2)(-) anions. The influence of polarization on the structure and ion transport has been investigated for [emim][BF(4)] IL. A connection between the structural changes in IL resulting from turning off polarization and slowing down of ion dynamics has been found. Developed force field has also provided accurate description/prediction of thermodynamic and transport properties of alkanes, fluoroalkanes, oligoethers (1,2-dimethoxyethane), ethylene carbonate, propylene carbonate, dimethyl carbonate, hydrazine, methyhydrazine, dimethylhydrazine, acetonitrile, dimethyl amine, and dimethyl ketone.
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Metadata
- Authors
- Borodin, O.
- Venue
- The Journal of Physical Chemistry B
- Publisher
- American Chemical Society (ACS)
- Published
- 2009-07-28
- Volume
- 113
- Issue
- 33
- Pages
- 11463-11478
- ISSN
- 1520-5207 (ISSN-L)
- 1520-6106
- OpenAlex
- W2001187016
- Cited by
- 667
- References
- 87
- FWCI
- 16.24
- Type
- journal article
- Language
- en
- Open access
- closed
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