6. Molecular Simulation of Ionic Liquids: Where We Are and the Path Forward

  1. Natalia V. Plechkova and
  2. Kenneth R. Seddon
  1. Jindal K. Shah1,2 and
  2. Edward J. Maginn1

Published Online: 14 MAR 2014

DOI: 10.1002/9781118839706.ch6

Ionic Liquids Further UnCOILed: Critical Expert Overviews

Ionic Liquids Further UnCOILed: Critical Expert Overviews

How to Cite

Shah, J. K. and Maginn, E. J. (2014) Molecular Simulation of Ionic Liquids: Where We Are and the Path Forward, in Ionic Liquids Further UnCOILed: Critical Expert Overviews (eds N. V. Plechkova and K. R. Seddon), John Wiley & Sons, Inc., Hoboken, NJ, USA. doi: 10.1002/9781118839706.ch6

Editor Information

  1. The Queen's University of Belfast

Author Information

  1. 1

    Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, Indiana, USA

  2. 2

    The Center for Research Computing, University of Notre Dame, Notre Dame, Indiana, USA

Publication History

  1. Published Online: 14 MAR 2014
  2. Published Print: 20 MAR 2014

ISBN Information

Print ISBN: 9781118438633

Online ISBN: 9781118839706

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Keywords:

  • ionic liquids;
  • liquid-liquid (LLE) equilibrium;
  • molecular simulation;
  • multi-component systems;
  • solid-liquid (SLE) equilibrium;
  • vapour-liquid (VLE) equilibrium

Summary

Molecular-based simulation methods are an essential tool for the development of new ionic liquids. Simulations have led to the discovery of new ionic liquid phenomena. They enable predictions of physical properties to be made for systems that have not even been synthesised yet, and are thus an important partner with experimental studies in ionic liquid research. In this chapter, we provide a brief introduction to the topic, and then discuss the kinds of phenomena that can be probed by a molecular simulation. These include calculations of thermodynamic and transport properties, as well as insight into the behaviour of these systems at the molecular level. We highlight the kinds of properties and phenomena that have been computed with some success in recent years, and then give our views on the areas where additional work is needed. These include vapour–liquid (VLE), liquid–liquid (LLE), and solid–liquid phase equilibria (SLE), and the development of a database of force fields and simulation results. We also discuss topics that have run their course and areas where more simulation research is not needed.