Understanding the mechanisms of charge transport in batteries is important for the rational
design of new electrolyte formulations. Persistent questions about ion transport mechanisms …

Water-in-salt systems, ie, super-concentrated aqueous electrolytes, such as lithium bis (
trifluoromethanesulfonyl) imide (21 mol/kgwater), have been recently discovered to exhibit …

We have monitored the impacts of an increment in the alkyl chain length of the imidazolium-
based tetrafluoroborate ionic liquids on the local deuteroxyl probe modes of interest. For this …

First principles molecular dynamics simulations have been utilized to study the spectral
properties of the protic ionic liquid, methylammonium formate (MAF). All simulations were …

We studied the conformation-induced spectral response of water molecules due to site-
specific structural alterations of solvated hydrogen peroxide (H2O2) employing DFT-based …

A correlation between ionic conductivity and electrolyte solution structure and dynamics was
explored by performing electrolyte concentration-and temperature-dependent …

Classical molecular dynamics simulations were performed to explore the stretching profiles
of hydrogen-bonded liquids using the wavelet transform of classical trajectories to calculate …

We investigate ion-probe interactions within the molecular liquid, examine dynamics, and
interpret the vibrational spectral dynamics of the mixtures of ionic liquid, 1-Ethyl-3 …

The molecular dynamics simulations of a “water-in-salt” electrolyte, lithium bis
(trifluoromethyl sulfonyl) imide (LiNTf2), with a varying concentration range of 3 to 20 m were …

We present the vibrational spectral profile of the intrinsic cationic (NH) and anionic (CO)
probe stretch modes in methylammonium formate (MAF) using first principles molecular …