Including many-body effects in models for ionic liquids

被引：114

作者：

Salanne, Mathieu ^{[1
]}

Rotenberg, Benjamin ^{[1
]}

Jahn, Sandro ^{[2
]}

Vuilleumier, Rodolphe ^{[3
]}

Simon, Christian ^{[1
]}

Madden, Paul A. ^{[4
]}

机构：

[1] Univ Paris 06, UPMC, CNRS, ESPCI,PECSA,UMR 7195, F-75005 Paris, France

[2] GFZ German Res Ctr Geosci, D-14473 Potsdam, Germany

[3] CNRS, ENS, UMR 8640, PASTEUR, F-75005 Paris, France

[4] Univ Oxford, Dept Mat, Oxford OX1 3PH, England

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 2012年 / 131卷 / 03期

关键词：

Ionic liquids; Polarizable force field; Force-fitting; MOLECULAR-DYNAMICS SIMULATION; BORN REPULSIVE PARAMETERS; DENSITY-FUNCTIONAL THEORY; NATURAL SILICATE MELTS; TRANSPORT-PROPERTIES; 1ST-PRINCIPLES DESCRIPTION; INTERACTION POTENTIALS; COMPUTER-SIMULATION; WANNIER FUNCTIONS; ALKALI HALIDES;

D O I：

10.1007/s00214-012-1143-9

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：1 / 16

页数：16

共 123 条

[11] Calculation of the melting point of NaCl by molecular simulation [J].