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Polarizable Force Field Development and Molecular Dynamics Simulations of Ionic Liquids

Borodin, Oleg·2009·The Journal of Physical Chemistry B

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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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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
DOI: 10.1021/jp905220k
OpenAlex: W2001187016
Cited by: 667
References: 87
FWCI: 16.24
Type: journal article
Language: en
Open access: closed

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Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.

Statistics and arithmetic are recomputed, not judged.

Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.

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Data sources

Bibliographic data: Semantic Scholar, OpenAlex, Crossref.

Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).

Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.

Polarizable Force Field Development and Molecular Dynamics Simulations of Ionic Liquids

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