Theoretical Chemistry Accounts

, 131:1143

Including many-body effects in models for ionic liquids

  • Mathieu Salanne
  • Benjamin Rotenberg
  • Sandro Jahn
  • Rodolphe Vuilleumier
  • Christian Simon
  • Paul A. Madden
Regular Article

DOI: 10.1007/s00214-012-1143-9

Cite this article as:
Salanne, M., Rotenberg, B., Jahn, S. et al. Theor Chem Acc (2012) 131: 1143. doi:10.1007/s00214-012-1143-9
Part of the following topical collections:
  1. From Quantum Mechanics to Force Fields Collection

Abstract

Realistic modeling of ionic systems necessitates taking explicitly account of many-body effects. In molecular dynamics simulations, it is possible to introduce explicitly these effects through the use of additional degrees of freedom. Here, we present two models: The first one only includes dipole polarization effect, while the second also accounts for quadrupole polarization as well as the effects of compression and deformation of an ion by its immediate coordination environment. All the parameters involved in these models are extracted from first-principles density functional theory calculations. This step is routinely done through an extended force-matching procedure, which has proven to be very successful for molten oxides and molten fluorides. Recent developments based on the use of localized orbitals can be used to complement the force-matching procedure by allowing for the direct calculations of several parameters such as the individual polarizabilities.

Keywords

Ionic liquidsPolarizable force fieldForce-fitting

Copyright information

© Springer-Verlag 2012

Authors and Affiliations

  • Mathieu Salanne
    • 1
  • Benjamin Rotenberg
    • 1
  • Sandro Jahn
    • 2
  • Rodolphe Vuilleumier
    • 3
  • Christian Simon
    • 1
  • Paul A. Madden
    • 4
  1. 1.UPMC Université Paris 06, CNRS, ESPCI, UMR 7195, PECSAParisFrance
  2. 2.GFZ German Research Centre for GeosciencesPotsdamGermany
  3. 3.ENS, CNRS, UMR 8640, PASTEURParisFrance
  4. 4.Department of MaterialsUniversity of OxfordOxfordUnited Kingdom