Computer simulations of deep eutectic solvents: Challenges, solutions, and perspectives
D Tolmachev, N Lukasheva, R Ramazanov… - International journal of …, 2022 - mdpi.com
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 …
appearing in a broad range of applications, such as nanotechnology, electrochemistry …
[HTML][HTML] TRAVIS—A free analyzer for trajectories from molecular simulation
TRAVIS (“Trajectory Analyzer and Visualizer”) is a program package for post-processing and
analyzing trajectories from molecular dynamics and Monte Carlo simulations, mostly …
analyzing trajectories from molecular dynamics and Monte Carlo simulations, mostly …
Effect of ion structure on the nanostructure and electrochemistry of surface active ionic liquids
Hypothesis The ion structure of surface active ionic liquids (SAILs), ie ion charge group and
alkyl chain structure, controls their bulk and interfacial nanostructure and the …
alkyl chain structure, controls their bulk and interfacial nanostructure and the …
Understanding the liquid structure in mixtures of ionic liquids with semiperfluoroalkyl or alkyl chains
NS Elstone, K Shimizu, EV Shaw… - The Journal of …, 2023 - ACS Publications
By mixing ionic liquids (ILs), it is possible to fine-tune their bulk and interfacial structure. This
alters their physical properties and solvation behavior and is a simple way to prepare a …
alters their physical properties and solvation behavior and is a simple way to prepare a …
Small-angle neutron scattering from mixtures of long-and short-chain 3-alkyl-1-methyl imidazolium bistriflimides
CP Cabry, L D'Andrea, NS Elstone… - Physical chemistry …, 2022 - pubs.rsc.org
The preparation of mixtures of ionic liquids (ILs) represents an attractive strategy to tune their
properties, an important aspect of which is to understand how the structure of the bulk varies …
properties, an important aspect of which is to understand how the structure of the bulk varies …
Anions as dynamic probes for ionic liquid mixtures
ME Di Pietro, F Castiglione, A Mele - The Journal of Physical …, 2020 - ACS Publications
Ionic liquid (IL) mixtures have been proposed as a viable alternative to rationally fine-tune
the physicochemical properties of ILs for a variety of applications. The understanding of the …
the physicochemical properties of ILs for a variety of applications. The understanding of the …
Microscopic structural features of water in aqueous–reline mixtures of varying compositions
Reline, a mixture of urea and choline chloride in a 2: 1 molar ratio, is one of the most
frequently used deep eutectic solvents. Pure reline and its aqueous solution have large …
frequently used deep eutectic solvents. Pure reline and its aqueous solution have large …
Drug encapsulation and chiral recognition in deep eutectic solvents/β-cyclodextrin mixtures
ME Di Pietro, M Ferro, A Mele - Journal of Molecular Liquids, 2020 - Elsevier
Hybrid materials resulting from the combination of Deep Eutectic Systems (DES) with well-
known encapsulating agents like β-cyclodextrin (βCD) can open up new possibilities in the …
known encapsulating agents like β-cyclodextrin (βCD) can open up new possibilities in the …
In silico elucidation of molecular picture of water–choline chloride mixture
Choline chloride (ChCl) is a component of several deep eutectic solvents (DESs) having
numerous applications. Recent studies have reported manifold promising use of aqueous …
numerous applications. Recent studies have reported manifold promising use of aqueous …
Relating the Induced Free Charge Density Gradient in a Room-Temperature Ionic Liquid to Molecular-Scale Organization
We report on dilution-dependent changes in the local environments of chromophores
incorporated into room-temperature ionic liquid (RTIL)-molecular solvent binary systems …
incorporated into room-temperature ionic liquid (RTIL)-molecular solvent binary systems …