We present a coarse-grained polarizable molecular dynamics force field for the ionic liquid 1-butyl-3-methylimidazolium hexafluorophosphate (BMImPF6). For the treatment of electronic polarizability, we employ the Drude model. Our results show that the new explicitly polarizable force field reproduces important static and dynamic properties such as mass density, enthalpy of vaporization, diffusion coefficients, or electrical conductivity in the relevant temperature range. In situations where an explicit treatment of electronic polarizability might be crucial, we expect the force field to be an improvement over non-polarizable models, while still profiting from the reduction of computational cost due to the coarse-grained representation.
%0 Journal Article
%1 zeman2017coarsegrained
%A Zeman, Johannes
%A Uhlig, Frank
%A Smiatek, Jens
%A Holm, Christian
%B Journal of Physics: Condensed Matter
%D 2017
%I IOP Publishing
%K bwHPC dfg exc310 icp sfb716
%N 50
%P 504004--
%R 10.1088/1361-648X/aa99c4
%T A coarse-grained polarizable force field for the ionic liquid 1-butyl-3-methylimidazolium hexafluorophosphate
%U https://dx.doi.org/10.1088/1361-648X/aa99c4
%V 29
%X We present a coarse-grained polarizable molecular dynamics force field for the ionic liquid 1-butyl-3-methylimidazolium hexafluorophosphate (BMImPF6). For the treatment of electronic polarizability, we employ the Drude model. Our results show that the new explicitly polarizable force field reproduces important static and dynamic properties such as mass density, enthalpy of vaporization, diffusion coefficients, or electrical conductivity in the relevant temperature range. In situations where an explicit treatment of electronic polarizability might be crucial, we expect the force field to be an improvement over non-polarizable models, while still profiting from the reduction of computational cost due to the coarse-grained representation.
@article{zeman2017coarsegrained,
abstract = {We present a coarse-grained polarizable molecular dynamics force field for the ionic liquid 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIm][PF6]). For the treatment of electronic polarizability, we employ the Drude model. Our results show that the new explicitly polarizable force field reproduces important static and dynamic properties such as mass density, enthalpy of vaporization, diffusion coefficients, or electrical conductivity in the relevant temperature range. In situations where an explicit treatment of electronic polarizability might be crucial, we expect the force field to be an improvement over non-polarizable models, while still profiting from the reduction of computational cost due to the coarse-grained representation.},
added-at = {2023-09-11T23:15:26.000+0200},
author = {Zeman, Johannes and Uhlig, Frank and Smiatek, Jens and Holm, Christian},
biburl = {https://puma.ub.uni-stuttgart.de/bibtex/2b3005015dd6f5549253e7bd5c32a201e/lorisburth},
booktitle = {Journal of Physics: Condensed Matter},
doi = {10.1088/1361-648X/aa99c4},
interhash = {89af3fdaa77a536859412d111038eea3},
intrahash = {b3005015dd6f5549253e7bd5c32a201e},
issn = {09538984},
keywords = {bwHPC dfg exc310 icp sfb716},
number = 50,
pages = {504004--},
publisher = {IOP Publishing},
timestamp = {2023-09-11T23:15:26.000+0200},
title = {A coarse-grained polarizable force field for the ionic liquid 1-butyl-3-methylimidazolium hexafluorophosphate},
url = {https://dx.doi.org/10.1088/1361-648X/aa99c4},
volume = 29,
year = 2017
}
