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Rotational dynamics of a diatomic solute in the room-temperature ionic liquid 1-ethyl-3-methylimidazolium
Youngseon Shim1, Daun Jeong, M Y Choi
1Department of Chemistry, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, USA.
Abstract:
Reorientational time correlation functions C(l)(t)( identical withP(l)[cos theta(t)]) for a diatomic solute in 1-ethyl-3-methylimidazolium hexafluorophosphate (EMI(+)PF(6) (-)) are analyzed via molecular dynamics computer simulations, where <...> denotes an equilibrium ensemble average, P(l) the lth order Legendre polynomial and theta(t) the angle between the solute orientation at time t and its initial direction. Overall results are indicative of heterogeneous dynamics in EMI(+)PF(6) (-). For a small nondipolar solute, C(l)(t) are well-described as stretched exponential functions in wide time ranges. One striking feature is that after rapid initial relaxation, C(2)(t) decays more slowly than C(1)(t). As a result, the correlation time associated with the former is considerably longer than that with the latter. This is ascribed to solvent structural fluctuations, which allow large-amplitude solute rotations. As the solute size grows, relaxation of C(l)(t) approaches exponential decay.
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