Molecular dynamics simulation of the influence of external electric fields on the glass transition temperature of the ionic liquid 1-ethyl-3-methylimidazolium bis …

FJ Carmona Esteva, Y Zhang, YJ Colón… - The Journal of …, 2023 - ACS Publications
We present the results of molecular dynamics simulations of the ionic liquid (IL) 1-ethyl-3-
methylimidazolium bis (trifluoromethylsulfonyl) imide [C2C1im][NTf2] in the presence of …

Ionic liquid glasses: properties and applications

MY Ivanov, NV Surovtsev… - Russian Chemical Reviews, 2022 - iopscience.iop.org
Ionic liquids (ILs) are considered as an alternative to conventional organic solvents used in
industry, and the distinctive physical and chemical properties of these substances are being …

Diffusive regimes in a two-dimensional chiral fluid

F Vega Reyes, MA López-Castaño… - Communications …, 2022 - nature.com
Diffusion is a fundamental aspect of transport processes in biological systems, and thus, in
the development of life itself. And yet, the diffusive dynamics of active fluids with directed …

Does Explicit Polarizability Improve Molecular Dynamics Predictions of Glass Transition Temperatures of Ionic Liquids?

M Klajmon, C Červinka - The Journal of Physical Chemistry B, 2022 - ACS Publications
Molecular dynamics simulations are used for predictions of the glass transition temperatures
for a test set of five aprotic ionic liquids. Glass transitions are localized with the trend-shift …

Structural similarity of an ionic liquid and the mixture of the neutral molecules

EA Shelepova, R Ludwig, D Paschek… - Journal of Molecular …, 2021 - Elsevier
Using coarse-grained molecular dynamics simulations we present a comparison between
the structure of an ionic liquid (IL) and its neutral counterpart (a mixture of the same …

Computational assessment of the crystallization tendency of 1-ethyl-3-methylimidazolium ionic liquids

C Červinka, V Štejfa - Physical Chemistry Chemical Physics, 2021 - pubs.rsc.org
A test set of 20 1-ethyl-3-methylimidazolium ionic liquids, differing in their anions, is
subjected to a computational study with an aim to interpret the experimental difficulties …

Consistent and reproducible computation of the glass transition temperature from molecular dynamics simulations

FJ Carmona Esteva, Y Zhang, EJ Maginn… - The Journal of Chemical …, 2024 - pubs.aip.org
In many fields, from semiconductors for opto-electronic applications to ionic liquids (ILs) for
separations, the glass transition temperature (T g) of a material is a useful gauge for its …

Pseudo-two-dimensional dynamics in a system of macroscopic rolling spheres

MA López-Castaño, JF González-Saavedra… - Physical Review E, 2021 - APS
We study in this work the dynamics of a collection of identical hollow spheres (ping-pong
balls) that rest on a horizontal metallic grid. Fluidization is achieved by means of a turbulent …

On a conjecture concerning the Fisher–Widom line and the line of vanishing excess isothermal compressibility in simple fluids

AM Montero, Á Rodríguez-Rivas, SB Yuste… - Molecular …, 2024 - Taylor & Francis
In the statistical mechanics approach to liquid-state theory, understanding the role of the
intermolecular potential in determining thermodynamic and structural properties is crucial …

Diffusion and velocity correlations of the phase transitions in a system of macroscopic rolling spheres

F Vega Reyes, Á Rodríguez-Rivas… - Entropy, 2022 - mdpi.com
We study an air-fluidized granular monolayer composed of plastic spheres which roll on a
metallic grid. The air current is adjusted so that the spheres never lose contact with the grid …