Microstructural and dynamical heterogeneities in ionic liquids
Ionic liquids (ILs) are a special category of molten salts solely composed of ions with varied
molecular symmetry and charge delocalization. The versatility in combining varied cation …
molecular symmetry and charge delocalization. The versatility in combining varied cation …
Predictive methods and semi-classical Equations of State for pure ionic liquids: A review
The present review covers the recent progresses on the development of predictive methods
for the study of properties of pure ionic liquids over the past decades. After a review on …
for the study of properties of pure ionic liquids over the past decades. After a review on …
Emerging evidences of mesoscopic-scale complexity in neat ionic liquids and their mixtures
O Russina, F Lo Celso, NV Plechkova… - The Journal of Physical …, 2017 - ACS Publications
Ionic liquids (ILs) represent a blooming class of continuously develo** advanced
materials, with the aiming of a green chemical industry. Their appealing physical and …
materials, with the aiming of a green chemical industry. Their appealing physical and …
Phase-transferable force field for alkali halides
MM Walz, MM Ghahremanpour… - Journal of chemical …, 2018 - ACS Publications
A longstanding goal of computational chemistry is to predict the state of materials in all
phases with a single model. This is particularly relevant for materials that are difficult or …
phases with a single model. This is particularly relevant for materials that are difficult or …
[HTML][HTML] Multiscale modeling of fragmentation in an electrospray plume
N Nuwal, VA Azevedo, MR Klosterman… - Journal of Applied …, 2021 - pubs.aip.org
We present a 3D-particle-in-cell (PIC) approach to modeling electrospray plumes typical of
those formed by externally wetted emitter devices. Numerical grid-resolution techniques …
those formed by externally wetted emitter devices. Numerical grid-resolution techniques …
Insights on the mixtures of imidazolium based ionic liquids with molecular solvents
The properties of ionic liquid (1-ethyl-3-methylimidazolium BF 4 and 1-butyl-3-
methylimidazolium BF 4)+ solvents (water, ethylene glycol or dimethylformamide) mixtures …
methylimidazolium BF 4)+ solvents (water, ethylene glycol or dimethylformamide) mixtures …
[HTML][HTML] Structure, dynamics and conductivities of ionic liquid-alcohol mixtures
We study the microscopic structure and transport properties of ions in mixtures of 1-butyl-3-
methylimidazolium and 1-butyl-3-ethylimidazolium iodide with ethanol using atomistic …
methylimidazolium and 1-butyl-3-ethylimidazolium iodide with ethanol using atomistic …
On the properties and structure of 2-hydroxyethylammonium formate ionic liquid
This work reports an experimental and theoretical study on 2-hydroxyethylammonium
formate (2-HEAF) protic ionic liquid. Relevant physicochemical properties, density, speed of …
formate (2-HEAF) protic ionic liquid. Relevant physicochemical properties, density, speed of …
Recent advances in molecular simulations of ionic liquid–ionic liquid mixtures
The research in the field of ionic liquids has exploded in the last two decades enabled by the
availability of a large number of cations, anions, and pendant groups on the ions. In recent …
availability of a large number of cations, anions, and pendant groups on the ions. In recent …
The effect of alkyl chain length on the structure and thermodynamics of protic–aprotic ionic liquid mixtures: a molecular dynamics study
Mixtures of alkylammonium based protic ionic liquids and alkylmethylimidazolium based
aprotic ionic liquids were studied by means of molecular dynamics simulations. Close to …
aprotic ionic liquids were studied by means of molecular dynamics simulations. Close to …