title: A comparative study of two classical force fields on statics and dynamics of [EMIM][BF4] investigated via molecular dynamics simulations.
abstract: The influences of two different commonly employed force fields on statical and dynamical properties of ionic liquids are investigated for [EMIM][BF(4)]. The force fields compared in this work are the one of Canongia Lopes and Padua [J. Phys. Chem. B 110, 19586 (2006)] and that of Liu et al. [J. Phys. Chem. B 108, 12978 (2004)]. Differences in the strengths of hydrogen bonds are found, which are also reflected in the static ion distributions around the cation. Moreover, due to the stronger hydrogen bonding in the force field of Liu et al., the diffusive motions of cations and anions and the rotational behavior of the cations are slower compared with those obtained with the force field of Canongia Lopes and Padua. Both force fields underestimate the zero-field electrical conductivity, while the experimental dielectric constant can be reproduced within the expected statistical error boundaries.
authors.affiliation: Frankfurt Institute for Advanced Studies, Goethe-University, Ruth-Moufang-Str. 1, D-60438 Frankfurt am Main, Germany.
authors.forename: Florian
authors.initials: F
authors.lastname: Dommert
authors.forename: Jochen
authors.initials: J
authors.lastname: Schmidt
authors.forename: Baofu
authors.initials: B
authors.lastname: Qiao
authors.forename: Yuanyuan
authors.initials: Y
authors.lastname: Zhao
authors.forename: Christian
authors.initials: C
authors.lastname: Krekeler
authors.forename: Luigi
authors.initials: L
authors.lastname: Delle Site
authors.forename: Robert
authors.initials: R
authors.lastname: Berger
authors.forename: Christian
authors.initials: C
authors.lastname: Holm