Water-in-salt electrolytes (WiSE) are attractive for electrochemical energy storage
applications owing to their wide electrochemical stability windows and inherent safety. The …

Graphene and graphyne electrodes are both relevant for electrochemical energy storage
applications due to their unique physical, chemical, and electronic properties. Graphyne has …

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 …

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 …

In this work, we investigate the ion pair tetramethylphosphonium cation,[P 1, 1, 1, 1]+, and
bis (oxalato) borate anion,[BOB]−, as a model system for the study of ionic liquids interacting …

Classical molecular dynamics simulations were performed to assess an atomistic
interpretation of the ion-probe structural interactions in two typical ionic liquids (ILs), 1-butyl …

We employed density functional theory (DFT)-based molecular dynamics simulations to
explore the structure, dynamics, and spectral properties of the protic ionic entity …