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Cited by 704

The DOI matches its Crossref record; 1 of the 1 references it cites were found in a registry or an index.

Molecular Dynamics Study of the Ionic Liquid 1-n-Butyl-3-methylimidazolium Hexafluorophosphate

Morrow, Timothy I., Maginn, Edward J.·2002·The Journal of Physical Chemistry B
DOI 10.1021/jp0267003
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Abstract

We report the results of a molecular dynamics study of the ionic liquid 1- n -butyl-3-methylimidazolium hexafluorophosphate [bmim][PF 6 ], a widely studied ionic liquid. An all-atom force field is developed using a combination of density functional theory calculations and CHARMM 22 parameter values. Molecular dynamics simulations are carried out in the isothermal−isobaric ensemble at three different temperatures. Quantities computed include infrared frequencies, molar volumes, volume expansivities, isothermal compressibililties, self-diffusivities, cation−anion exchange rates, rotational dynamics, and radial distribution functions. Computed thermodynamic properties are in good agreement with available experimental values.

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Metadata

Authors
Morrow, T. I., & Maginn, E. J.
Venue
The Journal of Physical Chemistry B
Publisher
American Chemical Society (ACS)
Published
2002-11-16
Volume
106
Issue
49
Pages
12807-12813
ISSN
  • 1520-5207 (ISSN-L)
  • 1520-6106
DOI
10.1021/jp0267003
OpenAlex
W2003656771
Cited by
704
References
1
FWCI
13.69
Type
journal article
Language
en
Open access
closed

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