8. Atomistic Simulation of Ionic Liquids

  1. Kenny B. Lipkowitz2 and
  2. Thomas R. Cundari3
  1. Edward J. Maginn

Published Online: 6 JAN 2009

DOI: 10.1002/9780470399545.ch8

Reviews in Computational Chemistry, Volume 26

Reviews in Computational Chemistry, Volume 26

How to Cite

Maginn, E. J. (2008) Atomistic Simulation of Ionic Liquids, in Reviews in Computational Chemistry, Volume 26 (eds K. B. Lipkowitz and T. R. Cundari), John Wiley & Sons, Inc., Hoboken, NJ, USA. doi: 10.1002/9780470399545.ch8

Editor Information

  1. 2

    Office of Naval Research, 875 North Randolph Street, Arlington, VA 22203-1995, USA

  2. 3

    Department of Chemistry, University of North Texas, Box 305070, Denton, Texas 76203-5070, USA

Author Information

  1. Department of Chemical and Biomolecular Engineering, Fitzpatrick Hall, University of Notre Dame, Notre Dame, IN 46556 USA

Publication History

  1. Published Online: 6 JAN 2009
  2. Published Print: 20 OCT 2008

ISBN Information

Print ISBN: 9780470388396

Online ISBN: 9780470399545



  • ionic liquid atomistic simulation;
  • ab initio molecular dynamics (MD) methods;
  • operating systems and parallel computing


This chapter contains sections titled:

  • Introduction

  • Short (Pre)History of Ionic Liquid Simulations

  • Earliest Ionic Liquid Simulations

  • More Systems and Refined Models

  • Solutes in Ionic Liquids

  • Implications of Slow Dynamics when Computing

  • Computing Self-Diffusivities, Viscosities,

  • Coarse-Grained Models

  • Ab Initio Molecular Dynamics

  • How to Carry Out Your Own Ionic Liquid Simulations

  • Summary and Outlook

  • Acknowledgments

  • References