Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 116, Issue 14, Pages 7687-7693Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp3008877
Keywords
-
Funding
- French Agence Nationale de la Recherche (ANR) [ANR-2010-BLAN-0933-02]
Ask authors/readers for more resources
We introduce new coarse-grained models for two imidazolium-based ionic liquids, namely, 1-butyl-3-methyl-imidazolium tetrafluoroborate [BMI][BF4] and 1-ethyl-3-methylimidazolium tetrafluoroborate [EMI][BF4], derived from the original force field of Roy and Maroncelli (J. Phys. Chem. B 2010, 114, 12629-12631) representing the 1-butyl-3-methylimidazolium hexafluorophosphate [BMI][PF6] ionic liquid. We evaluate static and dynamic properties between 298 and 500 K and show that they agree with previous experimental and all-atom simulation studies. The models are used to conduct simulations of the liquid vapor interface and accurately predict surface tensions at 400 K. Capacitive properties are also examined by doing molecular dynamics simulations of the ionic liquids in contact with graphite electrodes. The obtained structures and capacitances are consistent with all-atom simulation results reported on these systems.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available