@article{c903b06f3e7a4d0b9167b86be51a3468,
title = "Ionic velocities in an ionic liquid under high electric fields using all-atom and coarse-grained force field molecular dynamics",
abstract = "Molecular dynamics has been used to estimate ionic velocities and electrical conductivity in the ionic liquid 1-ethyl-3-methylimidazolium/ tetraflouroborate (EMIM-BF4). Both an all-atom and coarse grained force fields were explored. The simulations were carried out at high electric fields where one might expect the Wien effect to become important in conventional electrolytes and that effect is observed. While the original Wilson theory used to explain the Wien effect in conventional electrolytes does not work well for ionic liquids, a minor modification of the theory allowed it to be used to qualitatively describe the data. The two coarse-graining methods were noisier as expected, but result in a significant savings in computational cost.",
author = "Daily, {John W.} and Micci, {Michael M.}",
note = "Funding Information: Support for this work was provided as part of an STTR project funded by the Air Force Office of Scientific Research (Grant No. FA9550-05-C-0169) through TDA Research, Inc. in Wheat Ridge, Co. The technical contract monitor was Dr. Mitat Birkan. Dr. James Nabity of TDA Research was the principle investigator on the STTR, and Professor John W. Daily the Principal Investigator for the work carried out at the University of Colorado. The authors gratefully acknowledge the contribution of Professor Gregory A. Voth and Dr. Yanting Wang of the University of Utah who provided the EF-CG force field parameters. The lead author also appreciates a fruitful conversation with Professor Edward Maginn of the University of Notre Dame that illuminated the problems associated with thermostats.",
year = "2009",
doi = "10.1063/1.3197850",
language = "English (US)",
volume = "131",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "9",
}