The complex structure of ionic liquids at an atomistic level: From "red-and-greens" to charge templates

Karina Shimizu, Carlos E S Bernardes, José N. Canongia Lopes

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

In this article, we discuss how the relation between interactions and structure in ionic liquids (ILs) can be probed at a molecular level using ab initio and molecular dynamics (MD) methodologies. The first part of the discussion will focus on the unique and complex properties of ILs as pure substances including the existence of an extended and flexible polar network and the possibility of a second nanosegregated subphase containing the nonpolar residues of the molecular ions that constitute some ILs. The discussion will then be extended to IL plus molecular species mixtures/solutions. In this context the concept of ILs as charge templates for the electronic make-up of the molecular species will be analyzed at length. Finally, that concept will be extended to ILs adsorbed over solid substrates.

Original languageEnglish
Pages (from-to)119-133
Number of pages15
JournalPure and Applied Chemistry
Volume86
Issue number2
DOIs
Publication statusPublished - 1 Feb 2014

Keywords

  • Aggregation
  • Ionic liquids
  • Molecular dynamics

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