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 …

[HTML][HTML] TRAVIS—A free analyzer for trajectories from molecular simulation

M Brehm, M Thomas, S Gehrke… - The Journal of chemical …, 2020 - pubs.aip.org
TRAVIS (“Trajectory Analyzer and Visualizer”) is a program package for post-processing and
analyzing trajectories from molecular dynamics and Monte Carlo simulations, mostly …

Effect of ion structure on the nanostructure and electrochemistry of surface active ionic liquids

Y Zhang, JB Marlow, W Millar, DS Silvester… - Journal of colloid and …, 2023 - Elsevier
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 …

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 …

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 …

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 …

Microscopic structural features of water in aqueous–reline mixtures of varying compositions

S Sarkar, A Maity, R Chakrabarti - Physical Chemistry Chemical …, 2021 - pubs.rsc.org
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 …

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 …

In silico elucidation of molecular picture of water–choline chloride mixture

S Sarkar, A Maity, R Chakrabarti - The Journal of Physical …, 2021 - ACS Publications
Choline chloride (ChCl) is a component of several deep eutectic solvents (DESs) having
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

MI Hossain, L Adhikari, GA Baker… - The Journal of Physical …, 2023 - ACS Publications
We report on dilution-dependent changes in the local environments of chromophores
incorporated into room-temperature ionic liquid (RTIL)-molecular solvent binary systems …