A Computational Study of Structure, Dynamics, and Spectral Properties of Ionic Liquids: Wavelet Spectra as a Tool to Assess Microscopic Dynamics of Ionic Liquids

Abstract

This perspective summarizes the recent advances in modeling ionic liquids to highlight structural as well as dynamical aspects and spectroscopic investigations in complex ionic environments. Wavelet transform serves as a valuable tool for spectral analysis in these liquids. The wavelet spectra obtained from this transform are found to be compared with the results of the conventional Fourier methods. The merit of the wavelet transform method representing the vibrational stretch spectral signature depends on the flexible intermolecular potentials. Wavelet transform is an effective tool for calculating frequency fluctuations based on molecular dynamics simulations. Here, we emphasize the methodology of calculating wavelet spectra based on trajectories derived from computer simulations, aiding a molecular-level interpretation that correlates experimental results satisfactorily.