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Ionic liquids are widely used as electrolytes in electrochemical devices. In this context, many experimental and theoretical approaches have been recently developed for characterizing their interface with electrodes. In this perspective…
The solvation structures and ion dynamics of CaCl$_2$ aqueous electrolytes have been investigated using ab initio molecular dynamics simulations and molecular dynamics simulations with deep learning potentials. We found multiple solvation…
Poly(ionic liquid)s (PILs), similar to their ionic liquid (IL) analogues, present a nanostructure arising from local interactions. The influence of this nanostructure on the macromolecular conformation of polymer chains is investigated for…
Transport of ions in molecular-scale confined spaces is central to all aspects of life and technology: into a crack, it may break steel within days; through a membrane separator, it determines the efficiency of electrochemical energy…
Titan has a diverse range of materials in its atmosphere and on its surface: the simple organics that reside in various phases (gas, liquid, ice) and the solid complex refractory organics that form Titan's haze layers. These materials all…
The precise energy level alignment between a metal electrode and an organic semiconductor is required to reduce contact resistance and enhance the efficiency of organic-semiconductor-based devices. One of the ways is to include interlayers…
Ion transport is the major determining factor of salinity tolerance in plants. A simple scheme of a plant cell with ion fluxes provides basic understanding of ion transport and the corresponding changes of ion concentrations under salinity.…
Salt-in-ionic liquid electrolytes have attracted significant attention as potential electrolytes for next generation batteries largely due to their safety enhancements over typical organic electrolytes. However, recent experimental and…
Rocky planet atmospheres form and evolve through interactions between the planet's surface and interior. If a growing rocky planet acquires enough mass prior to the dissipation of the nebular gas disk, it can gravitationally capture a…
Hypothesis: Ionic liquids have various applications in catalytic reaction environments. In those systems, their interaction with interfaces is key to their performance as a liquid phase. We hypothesize that the way a monolayer ionic liquid…
At room temperature, the quantum contribution to the kinetic energy of a water molecule exceeds the classical contribution by an order of magnitude. The quantum kinetic energy (QKE) of a water molecule is modulated by its local chemical…
The interest in poly(ionic liquids) for sensing applications are derived from their strong interactions to a variety of analytes. By combining the desirable mechanical properties of polymers with the physical and chemical properties of ILs,…
Carbon dioxide, CO2, capture by room-temperature ionic liquids (RTILs) is a vivid research area featuring both accomplishments and frustrations. This work employs the PM7-MD method to simulate adsorption of CO2 by 1,3-dimethylimidazolium…
A novel type of particle "cooling", called Ionization Cooling, is applicable to slow (v of the order of 0.1c) ions stored in a small ring. The many traversals through a thin foil enhance the nuclear reaction probability, in a steady…
Ionic liquids have been suggested as new engineering fluids, namely in the area of heat transfer, as alternatives to current biphenyl and diphenyl oxide, alkylated aromatics and dimethyl polysiloxane oils, which degrade above 200 {\deg}C…
Solvent can occupy up to ~70% of macromolecular crystals and hence having models that predict solvent distributions in periodic systems could improve in the interpretation of crystallographic data. Yet there are few implicit solvent models…
The structural organization of liquids near solid interfaces profoundly influences phenomena such as wettability, nanofluidic transport, and interfacial heat transfer. This study introduces the Interfacial Layering Oscillator Model (ILOM),…
We present a theoretical study of the influence of the molecular geometry of the cation on the response of ionic liquid (IL) to confinement and mechanical strain. The so-called {\it tailed} model includes a large spherical anion and…
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…
We describe the behavior of an Ising model with orthogonal dynamics, where changes in energy and changes in alignment never occur during the same Monte Carlo (MC) step. This orthogonal Ising model (OIM) allows conservation of energy and…