ct7b00520_si_002.xlsx (68.45 kB)
Revisiting OPLS Force Field Parameters for Ionic Liquid Simulations
dataset
posted on 2017-11-07, 00:00 authored by Brian Doherty, Xiang Zhong, Symon Gathiaka, Bin Li, Orlando AcevedoOur
OPLS-2009IL force field parameters (J. Chem. Theory
Comput. 2009, 5, 1038–1050)
were originally developed and tested on 68 unique ionic liquids featuring
the 1-alkyl-3-methylimidazolium [RMIM], N-alkylpyridinium
[RPyr], and choline cations. Experimental validation was limited to
densities and a few, largely conflicting, heat of vaporization (ΔHvap) values reported in the literature at the
time. Owing to the use of Monte Carlo as our sampling technique, it
was also not possible to investigate the reproduction of dynamics.
The [RMIM] OPLS-2009IL parameters have been revisited in this work
and adapted for use in molecular dynamics (MD) simulations. In addition,
new OPLS-AA parameters have been developed for multiple anions, i.e.,
AlCl4–, BF4–, Br–, Cl–, NO3–, PF6–, acetate, benzoate
bis(pentafluoroethylsulfonyl)amide, bis(trifluoroethylsulfonyl)amide,
dicyanamide, formate, methylsulfate, perchlorate, propanoate, thiocyanate,
tricyanomethanide, and trifluoromethanesulfonate. The computed solvent
densities, heats of vaporization, viscosities, diffusion coefficients,
heat capacities, surface tensions, and other relevant solvent data
compared favorably with experiment. A charge scaling of ±0.8
e was also investigated as a means to mimic polarization and charge
transfer effects. The 0.8-scaling led to significant improvements
for ΔHvap, surface tension, and
self-diffusivity; however, a concern when scaling charges is the potential
degradation of local intermolecular interactions at short ranges.
Radial distribution functions (RDFs) were used to examine cation–anion
interactions when employing 0.8*OPLS-2009IL and the scaled force field
accurately reproduced RDFs from ab initio MD simulations.
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BFdynamicdensitysurface tensionsRadial distribution functionsOPLS-AA parameterstheory ComputOPLS -2009IL force field parametersΔ H vapMonte CarloRevisiting OPLS Force Field Parameterssurface tensionPFvaporizationbiinteractionforce fieldIonic Liquid Simulationsdiffusion coefficientssampling techniqueheat capacitiescharge transfer effectsRDFcholine cationsab initio MD simulations1- alkyl -3-methylimidazoliumExperimental validationOPLS -2009IL parametersRMIM
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