Generic force fields for ionic liquids

Florian Dommert*, Katharina Wendler, Baofu Qiao, Luigi Delle Site, Christian Holm

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

23 Scopus citations

Abstract

Ionic liquids have been intensively studied during the last decade, but many questions still remain unresolved. From the computational side there is the lack of good transferable force fields for molecular simulations that would allow accurate theoretical predictions and interpretations of the properties of ionic liquids. Within this article a method is described that allows for the derivation of partial charges for ionic liquids since they play a particular important role, particularly for a liquid that consists entirely of ions. Our partial charges are carefully determined in such a way that they incorporate in an average way the influence of polarization effects of the neighboring ions in a bulk situation thereby reducing the total ionic charge to values less than one. When combined with our recently introduced method for the optimization of the short-range interactions [1] we have a well described route to develop generic force fields for ionic liquids. In this article we describe our results for the partial charges for the three imidazolium based liquids [MMIM] +, [EMIM]+, and [BMIM]+ for three different anions.

Original languageEnglish (US)
Pages (from-to)32-37
Number of pages6
JournalJournal of Molecular Liquids
Volume192
DOIs
StatePublished - Jan 1 2014

Keywords

  • Classical force fields
  • Electronic DFT
  • Imidazolium
  • Ionic liquids
  • Multiscale modeling

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Spectroscopy
  • Physical and Theoretical Chemistry
  • Materials Chemistry

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