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Communication: Exploring the reorientation of benzene in an ionic liquid via molecular dynamics: Effect of temperature and solvent effective charge on the slow dynamics
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37. In the IL1 model developed by Lopes et al. atoms, which are chemically equivalent when the asymmetry of the side chains is neglected, are forced to have equal partial charges for easy transferability and for the sake of the OPLS force field convention. In the IL0 model, however, we used the partial charges obtained from ab initio charge fitting at 0 K. Thus, chemically equivalent protons can have slightly different partial charges.
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The rotational time correlation function (RTCF) of solute benzene molecules in the ionic liquid (1-butyl-3-methylimidazolium chloride) has been studied using classical molecular dynamics simulation. The effect of solvent charge on the functional form of RTCF was investigated by comparing four force fields for the solvent where the total charge on the anion and the cation was set to ±1e, ±0.7e, ±0.5e, and 0, respectively. For all three charged solventmodels, the RTCF exhibits a long-time tail where the relaxation rate exhibits a significant slowdown. This feature is strengthened by higher solvent charges as well as lower temperatures, indicating the influence of the strong Coulombic fields arising from the solvent charges. The long-time tail is caused by the extraordinarily slow solvent structural relaxation of ionic liquids compared to the time scale of their local vibrational and librational dynamics.
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