Abstract:
Organic carbonates are commonly used as electrolytes in commercial lithium-ion batteries. A detailed interpretation of the solvation structure and dynamics of the
electrolyte around ions is necessary to understand the charge/discharge process in batteries. This work combines infrared absorption spectroscopy with quantum
chemical calculations and molecular dynamics simulations to decipher the solvation structure of propylene carbonate, a cyclic carbonate, around the dissolved
thiocyanate ion. Two dimensional infrared spectroscopy and polarization-selective pump probe spectroscopies have been utilized to extract the timescales of solvent
fluctuation and the solute reorientational dynamics. The similarity in the slow timescales for the solute and the solvent dynamics signifies that similar processes
control both dynamics.
