Related papers: From molten salts to room temperature ionic liquid…
Context. Comets are small celestial bodies made of ice, dust, and rock that orbit the Sun. Understanding their behavior as they warm up at perihelion unveils many pieces of information about the interior and general morphology of the ices…
Water scarcity is a dilemma facing much of the global population. Cation intercalation desalination (CID) cells, which use intercalation host compounds (IHCs) in combination with ion-exchange membranes (IEMs), could aid in addressing this…
We theoretically characterize interactions, energetics, and chemical reaction paths in ionic two-body and three-body systems of alkali-metal and alkaline-earth-metal atoms in the context of modern experiments with cold hybrid ion-atom…
Aqueous lithium chloride solutions up to very high concentrations were investigated in classical molecular dynamics simulations. Various force fields based on the 12-6 Lennard-Jones model, parametrized for non-polarizable water solvent…
We have studied the dependence of metal oxide properties in molecular dynamics (MD) simulations on the polarizability of oxygen ions. We present studies of both liquid and crystalline structures of silica (SiO2), magnesia (MgO) and alumina…
The development of advanced electrochemical devices for energy conversion and storage requires fine tuning of electrode reactions, which can be accomplished by altering the electrode/solution interface structure. Particularly, in case of an…
Crystal structures of $\textrm{CLi}_4$ compounds are explored through \emph{ab} \emph{initio} evolutionary methodology. Phase transition from metal to semimetal and semiconductor, and eventually to insulator with increasing pressure are…
Adiabatic mixed quantum/classical molecular dynamics simulations were used to generate snapshots of the hydrated electron (e-) in liquid water at 300 K. Water cluster anions that include two complete solvation shells centered on the e- were…
In their paper [Opt. Mater. 24, 333, 2003], Feldman et al conducted an experimental study of the dynamics of chromium ion valence transformations in Cr,Ca:YAG crystals among the trivalent Cr3+ state, and two tetravalent Cr4+ ones, of…
In this fluid dyanmics video, we show experimental images and simulations of chimney formation in mushy layers. A directional solidification apparatus was used to freeze 25 wt % aqueous ammonium chloride solutions at controlled rates in a…
Room temperature ionic liquids are salts which are molten at or around room temperature without any added solvent or solution. In bulk they exhibit glass like dependence of conductivity with temperature as well as coupling of structural and…
We present an explicit water molecular dynamics simulation of dilute solutions of model alkyltrimethylammonium surfactant ions (number of methylene groups in the tail is 3, 5, 8, 10, and 12) in mixture with NaF, NaCl, NaBr, and NaI salts,…
This study investigates the interfacial tension, fluid mobility, and crystallization behavior of various saline and additive-modified solutions in a microfluidic chip environment, simulating pore-scale processes during CO2 injection. The…
We present results of molecular dynamics simulations on lithium metasilicate over a broad range of temperatures for which the silicate network is frozen in but the lithium ions can still be equilibrated. The lithium dynamics is studied via…
Knowledge of the vapor-liquid equilibrium (VLE) properties of molten salts is important in the design of thermal energy storage systems for solar power and nuclear energy production applications. The high temperatures involved make their…
The low-temperature (up to about 100K) collisional (de)excitation cross sections are computed using the full coupled-channel (CC) quantum dynamics for both Li$_2$ and Li$_2^+$ molecular targets in collision with $^4$He. The interaction…
We examine binary mixtures of superparamagnetic colloidal particles confined to a two-dimensional water-air interface both by real-space experiments and Monte-Carlo computer simulations at high coupling strength. In the simulations, the…
Understanding the atomistic mechanism of ion conduction in solid electrolytes is critical for the advancement of all-solid-state batteries. Glass-ceramics, which undergo crystallization from a glass state, frequently exhibit unique…
Interactions and structure of alkanone, or alkanal or dialkyl carbonate + alkane mixtures, or of 2-alkanone+ 2-alkanone, or of ketone + dialkyl carbonate systems have been investigated by means of a set of thermodynamic properties and by…
We explore progress in understanding the behaviour of cation conducting glasses, within the context of an evolving ''dynamic structure model'' (DSM). This behaviour includes: in single cation glasses a strong dependence of ion mobility on…