title: Pairing of 1-hexyl-3-methylimidazolium and tetrafluoroborate ions in n-pentanol.
abstract: Molecular dynamics simulations are obtained and analyzed to study pairing of 1-hexyl-3-methylimidazolium and tetrafluoroborate ions in n-pentanol, in particular by evaluating the potential-of-mean-force between counter ions. The present molecular model and simulation accurately predicts the dissociation constant K(d) in comparison to experiment, and thus the behavior and magnitudes for the ion-pair potential-of-mean-force at molecular distances, even though the dielectric constant of the simulated solvent differs from the experimental value by about 30%. A naive dielectric model does not capture molecule structural effects such as multiple conformations and binding geometries of the Hmim(+) and BF(4)(-) ion-pairs. Mobilities identify multiple time-scale effects in the autocorrelation of the random forces on the ions, and specifically a slow, exponential time-decay of those long-ranged forces associated here with dielectric friction effects.
authors.affiliation: Department of Chemical and Biomolecular Engineering, Tulane University, New Orleans, Louisiana 70118, USA. zpeixi@tulane.edu
authors.forename: P
authors.initials: P
authors.lastname: Zhu
authors.forename: L R
authors.initials: LR
authors.lastname: Pratt
authors.forename: K D
authors.initials: KD
authors.lastname: Papadopoulos