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Electronic charge delocalization on the molecular backbones of ionic liquid-forming ions substantially impacts their molecular polarizabilities. Density functional theory calculations of polarizabilities and volumes of many cations and…
We examine the physical processes which are involved in the formation and stability of the anomalous states of water reported recently. The initial step of adding a small amount of ionic compound XY to pure water leads to the formation of…
Environmentally-benign, non-toxic electrolytes with combinatorial design spaces are excellent candidates for green solvents, green leaching agents, and carbon capture sources. Here, we examine one particular green solvent, ethaline, a 2:1…
Fundamental anionic, cat-ionic, and neutral atomic metal predictions utilizing density functional theory calculations validate the recent discovery identifying the interplay between the resonances and the RT minimum obtained through complex…
Lithium-ion transport is significantly retarded in ionic liquids (ILs). In this work, we performed extensive molecular dynamics (MD) simulations to mimic the kinetics of lithium ions in ILs using [\emph{N}-methyl-\emph{N}-propylpyrrolidium…
The increasing number of experimental observations on highly concentrated electrolytes and ionic liquids show qualitative features that are distinct from dilute or moderately concentrated electrolytes, such as self-assembly, multiple-time…
The fundamental understanding of intermolecular interactions of ionic liquids with water represents a vital extent in predicting ionic liquid properties. Intermolecular or noncovalent interactions were studied for 1,3-dimethyl imidazolium…
Atmospheric photochemistry on Titan continuously transforms methane and nitrogen gases into various organic compounds. This study explores the fate of these molecules when they land on Titan's surface. Our analytical exploration reveals…
An extended Designed regression analysis of experimental data on density and refractive indices of several classes of ionic liquids yielded statistically averaged atomic volumes and polarizabilities of the constituting atoms. These values…
We demonstrate that with two small modifications, the popular dielectric continuum model is capable of predicting, with high accuracy, ion solvation thermodynamics in numerous polar solvents, and ion solvation free energies in…
Progress in electrochemical applications of ionic liquids builds on an understanding of electrical double-layer. This computational study focuses on structure-determined quantities -- maximum packing density, potentials and capacitances --…
Water-in-salt electrolytes (WiSEs) are a class of super-concentrated electrolytes that have shown much promise in replacing organic electrolytes in lithium-ion batteries. At the extremely high salt concentrations of WiSEs, ionic association…
The impact of mesoscale organization on dynamics and ion transport in binary ionic liquid mixtures is investigated by broadband dielectric spectroscopy, dynamic-mechanical spectroscopy, x-ray scattering, and molecular dynamics simulations.…
Aqueous solutions of amino acid ionic liquids (AAILs) are of high importance for applications in protein synthesis and solubilization, enzymatic reactions, templates for synthetic study, etc. This work employs molecular dynamics simulations…
Phase transition is observed between one-phase disordered phase and an ordered phase with multi-lamellar (onion) structures in an off-critical mixture of D$_2$O and 3-methylpyridine (3MP) containing a salt at 85mM. The salt consists of…
Inhomogeneity of ion correlation widely exists in many physicochemical, soft matter, and biological systems. Here, we apply the modified Gaussian renormalized fluctuation theory to study the classic example of the vapor-liquid interface of…
Dynamic fluctuations in hydrogen-bond network of water occur from femto- to nano-second timescale and provides insights into structural/dynamical aspects of water at ion-water interfaces. Employing terahertz spectroscopy assisted with…
The radiation- and photo- chemistry of room temperature ionic liquids (ILs) composed of ammonium, phosphonium, pyrrolidinium, and imidazolium cations and bis(triflyl)amide, dicyanamide, and bis(oxalato)borate anions, have been studied using…
We calculate the interaction potential between two colloids immersed in an aqueous mixture containing salt near or above the critical temperature. We find an attractive interaction far from the coexistence curve due to the combination of…
The phase behaviour of room-temperature ionic liquids (ILs) confined in disordered porous media is studied using a theoretical approach that combines an extension of scaled particle theory, Wertheim's thermodynamic perturbation theory, and…