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Pure and Applied Chemistry

The Scientific Journal of IUPAC

Ed. by Burrows, Hugh / Weir, Ron / Stohner, Jürgen

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Volume 86, Issue 2 (Feb 2014)

Issues

The complex structure of ionic liquids at an atomistic level: from “red-and-greens” to charge templates

Karina Shimizu
  • Corresponding author
  • Centro de Química Estrutural, Instituto Superior Técnico, 1049-001 Lisboa, Portugal
  • Instituto de Tecnologia Química e Biológica, Universidade Nova de Lisboa, Av. República, 2780-157 Oeiras, Portugal
  • Email
  • Other articles by this author:
  • De Gruyter OnlineGoogle Scholar
/ Carlos E.S. Bernardes / José N. Canongia Lopes
  • Corresponding author
  • Centro de Química Estrutural, Instituto Superior Técnico, 1049-001 Lisboa, Portugal
  • Instituto de Tecnologia Química e Biológica, Universidade Nova de Lisboa, Av. República, 2780-157 Oeiras, Portugal
  • Email
  • Other articles by this author:
  • De Gruyter OnlineGoogle Scholar
Published Online: 2014-01-18 | DOI: https://doi.org/10.1515/pac-2014-5021

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.

Keywords: aggregation; ionic liquids; molecular dynamics

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About the article

Corresponding authors: Karina Shimizu and José N. Canongia Lopes, Centro de Química Estrutural, Instituto Superior Técnico, 1049-001 Lisboa, Portugal; and Instituto de Tecnologia Química e Biológica, Universidade Nova de Lisboa, Av. República, 2780-157 Oeiras, Portugal, e-mail: ;


Published Online: 2014-01-18

Published in Print: 2014-02-01


Citation Information: Pure and Applied Chemistry, ISSN (Online) 1365-3075, ISSN (Print) 0033-4545, DOI: https://doi.org/10.1515/pac-2014-5021.

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