Actualités

Jeudi 23 Mai 2013 10:00

Salle S4

Prix et distinctions

Dr. AMATORE Christian

RAZAKA

mada

BONELLA Sara

Physics department, University Rome 1 "La Sapienza"

MIRKIN Michael

Queens College - Department of chemistry and Biochemistry - New York - USA

The Journal of Chemical Physics, Volume 138, p. 174706, 2013

HDR

Mme GUILLE COLLIGNON Manon

Jeudi 6 Juin 2013 10:00

E012 (ENS, département de Chimie)

Titre	Including many-body effects in models for ionic liquids
Type de publication	Journal Article
Nouvelles publications	2012
Auteurs	Salanne, M, Rotenberg B, Jahn S, Vuilleumier R, Simon C, Madden P
Journal	Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)
Volume	131
Pagination	1143
ISBN	1432-881X
Résumé	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.
URL	http://dx.doi.org/10.1007/s00214-012-1143-9