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Cited by 277

The DOI matches its Crossref record; 90 of the 90 references it cites were found in a registry or an index.

Force Fields for Studying the Structure and Dynamics of Ionic Liquids: A Critical Review of Recent Developments

Dommert, Florian, Wendler, Katharina, Berger, Robert, Delle Site, Luigi, Holm, Christian·2012·ChemPhysChem
DOI 10.1002/cphc.201100997
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Abstract

Classical molecular dynamics simulations are a valuable tool to study the mechanisms that dominate the properties of ionic liquids (ILs) on the atomistic and molecular level. However, the basis for any molecular dynamics simulation is an accurate force field describing the effective interactions between all atoms in the IL. Normally this is done by empirical potentials which can be partially derived from quantum mechanical calculations on simple subunits or have been fitted to experimental data. Unfortunately, the number of accurate classical non‐polarizable models for ILs that allow a reasonable description of both dynamical and statical properties is still low. However, the strongly increasing computational power allows one to apply computationally more expensive methods, and even polarizable‐force‐field‐based models on time and length scales long enough to ensure a proper sampling of the phase space. This review attempts to summarize recent achievements and methods in the development of classical force fields for ionic liquids. As this class of salts covers a large number of compounds, we focus our review on imidazolium‐based ionic liquids, but show that the main conclusions are valid for non‐imidazolium salts, too. Insight obtained from recent electronic density functional results into the parametrization of partial charges and on the influence of polarization effects in bulk ILs is highlighted. An overview is given of different available force fields, ranging from the atomistic to the coarse‐grained level, covering implicit as well as explicit modeling of polarization. We show that the recently popular usage of the ion charge as fit parameter can looked upon as treating polarization effects in a mean‐field matter.

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Metadata

Authors
Dommert, F., Wendler, K., Berger, R., Delle Site, L., & Holm, C.
Venue
ChemPhysChem
Publisher
Wiley
Published
2012-02-17
Volume
13
Issue
7
Pages
1625-1637
ISSN
  • 1439-4235 (ISSN-L)
  • 1439-7641
DOI
10.1002/cphc.201100997
OpenAlex
W2101746269
Cited by
277
References
90
FWCI
12.29
Type
journal article
Language
en
Open access
closed

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