Osmotic Method for Calculating Surface Pressure of Monolayers in Molecular Dynamics Simulations.

Surface pressure is a fundamental thermodynamic property related to the activity of molecules at interfaces. In molecular simulations, it is typically calculated from its definition: the difference between the surface tension of the air-water and air-surfactant interfaces. In this Letter, we show how to connect the surface pressure with a two-dimensional osmotic pressure and how to take advantage of this analogy to obtain a practical method of calculating surface pressure-area isotherms in molecular simulation.

Computer Simulations of Deep Eutectic Solvents: Challenges, Solutions, and Perspectives.

Deep eutectic solvents (DESs) are one of the most rapidly evolving types of solvents, appearing in a broad range of applications, such as nanotechnology, electrochemistry, biomass transformation, pharmaceuticals, membrane technology, biocomposite development, modern 3D-printing, and many others. The range of their applicability continues to expand, which demands the development of new DESs with improved properties. To do so requires an understanding of the fundamental relationship between the structure and properties of DESs.

Fine-Tuning the Polarizable CL&Pol Force Field for the Deep Eutectic Solvent Ethaline.

Polarizable force fields are gradually becoming a common choice for ionic soft matter, in particular, for molecular dynamics (MD) simulations of ionic liquids (ILs) and deep eutectic solvents (DESs). The CL&Pol force field introduced in 2019 is the first general, transferable, and polarizable force field for MD simulations of different types of DESs. The original formulation contains, however, some problems that appear in simulations of ethaline and may also have a broader impact.

Molecular Dynamics Simulations of Polymer-Ionic Liquid (1-Ethyl-3-methylimidazolium Tetracyanoborate) Ternary Electrolyte for Sodium and Potassium Ion Batteries.

We have performed molecular dynamics (MD) simulations of 1-ethyl-3-methylimidazolium tetracyanoborate ([EMIM][B(CN)]) ionic liquid to investigate the impact of addition of Na/K[B(CN)] salts and poly(ethylene oxide) (PEO) on transport properties. These ternary mixtures are promising electrolyte materials for Na-ion and K-ion batteries as alternatives to the traditional Li-ion ones. In addition, local structure was assessed through radial distribution functions.