6. Theoretical Approaches to Ionic Liquids: From Past History to Future Directions

  1. Natalia V. Plechkova and
  2. Kenneth R. Seddon
  1. Ekaterina I. Izgorodina

Published Online: 7 NOV 2012

DOI: 10.1002/9781118434987.ch6

Ionic Liquids Uncoiled: Critical Expert Overviews

Ionic Liquids Uncoiled: Critical Expert Overviews

How to Cite

Izgorodina, E. I. (2012) Theoretical Approaches to Ionic Liquids: From Past History to Future Directions, in Ionic Liquids Uncoiled: Critical Expert Overviews (eds N. V. Plechkova and K. R. Seddon), John Wiley & Sons, Inc., Hoboken, NJ, USA. doi: 10.1002/9781118434987.ch6

Editor Information

  1. The Queen's University of Belfast, UK

Author Information

  1. School of Chemistry, Monash University, Wellington Rd, Clayton, Victoria 3800, Australia

Publication History

  1. Published Online: 7 NOV 2012
  2. Published Print: 7 DEC 2012

ISBN Information

Print ISBN: 9780470074701

Online ISBN: 9781118434987

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Keywords:

  • theoretical approaches to ionic liquids, past to future directions;
  • volume-based/QSPR approaches, and MD simulations;
  • QSPR, alternative in predicting ionic liquid thermodynamics;
  • QSPR flexibility and MLR, incorporating non-linear algorithms;
  • MD simulations, and melting point prediction challenge

Summary

This chapter contains sections titled:

  • Introduction

  • Volume-Based Approach

  • Quantitative Structure–Property Relationship Methods

  • Molecular Dynamics Simulations

  • Approaches From First Principles Based on ab initio and Density Functional Theory

  • Ab initio MD Simulations

  • Outlook: Towards Large-Scale Calculations of Ionic Liquids From First Principles

  • References