High-frequency acoustic modes in an ionic liquid

Abstract

High-frequency collective dynamics of the ionic liquid 1-hexyl-3-methylimidazolium bromide, [C6C1im]Br, has been investigated by molecular dynamics simulations. Time correlation functions of mass current fluctuations were calculated for several wavevectors and the dispersion curves of excitations, ω(k), for longitudinal and transverse acoustic sound modes were obtained at different temperatures and pressures. Two different thermodynamic states have the same high-frequency sound velocity irrespective of the temperature provided that both have the same density. Partial time correlation functions of mass currents were calculated for the atoms belonging to the polar or the non-polar domains resulting from the heterogeneous structure of [C6C1im]Br. The partial correlation functions indicate that the polar domains are stiffer than the non-polar domains of the simulated ionic liquid.