Electrolyte formulations in standard lithium ion and lithium metal batteries are complex
mixtures of various components. In this article, we review molecular key principles of ion …

In the age of all-atom simulations, primitive isotherm models, such as Langmuir, BET, and
GAB, are still used widely for analyzing experimental data. However, their routine …

Currently, more than 100 isotherm models coexist for the six IUPAC isotherm types.
However, no mechanistic insights can be reached when several models, each claiming a …

By definition, the distinction between a gas and a liquid ceases to exist beyond the critical
point for pure fluids. Nevertheless, there remains a strong desire to attribute gas-like or liquid …

A new classical nonpolarizable force field, KBFF20, for the simulation of peptides and
proteins is presented. The force field relies heavily on the use of Kirkwood–Buff theory to …

Sugars, alcohols, or salts, when added to food, affects the heat denaturation of proteins and
the sol-gel transition of macromolecules. Such an effect of cosolvents has long been known …

Aqueous ethanol mixtures are studied through molecular dynamics simulations with the
focus on exploring how various force field models reproduce the association and its …

McMillan and Mayer (MM) proved two remarkable theorems in their paper on the equilibrium
statistical mechanics of liquid solutions. They first showed that the grand canonical partition …

Hysteresis is observed commonly in sorption isotherms of porous materials. Still, there has
so far been no unified approach that can both model hysteresis and assess its underlying …

The solubility of hydrophobic solutes increases dramatically with the temperature when
hydrotropes are added to water. In this paper, the mechanism of this well-known observation …