Article

Including many-body effects in models for ionic liquids

04/2012; DOI:10.1007/s00214-012-1143-9
Source: arXiv

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 succesfull 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.

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Keywords

additional degrees
 
compression
 
deformation
 
direct calculations
 
extended force-matching procedure
 
first-principles density functional theory calculations
 
force-matching procedure
 
immediate coordination environment
 
individual polarizabilities
 
ion
 
ionic systems necessitates
 
many-body effects
 
molecular dynamics simulations
 
molten fluorides
 
quadrupole polarization
 
Realistic modeling
 
succesfull