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 …

Simulation of deep eutectic solvents: Progress to promises

C Velez, O Acevedo - Wiley Interdisciplinary Reviews …, 2022 - Wiley Online Library
Deep eutectic solvents (DESs) are binary or ternary mixtures of compounds that possess
significant melting point depressions relative to the pure isolated components. The discovery …

Direct Air Capture of CO2 by Amino Acid-Functionalized Ionic Liquid-Based Deep Eutectic Solvents

N Bera, P Sardar, R Hazra, AN Samanta… - ACS Sustainable …, 2024 - ACS Publications
Direct air capture of carbon dioxide (CO2) is crucial for lowering the concentration of
atmospheric CO2 and preventing global climate change. Nonetheless, a significant obstacle …

Refined classical force field for choline chloride and ethylene glycol mixtures over wide composition range

Y Zhang, H Squire, B Gurkan… - Journal of Chemical & …, 2022 - ACS Publications
A classical force field based on the General Amber Force Field (GAFF) was refined for the
simulation of choline chloride (ChCl) and ethylene glycol (EG) mixtures over a wide …

Absorption of volatile organic compounds toluene and acetaldehyde in choline chloride-based deep eutectic solvents

S Indra, R Subramanian… - The Journal of Physical …, 2022 - ACS Publications
Unrestricted emission of volatile organic compounds (VOCs)─ a threat to human health and
the environment─ can be controlled to a large extent by the capturing mechanism. Few …

Impact and structure of water in aqueous octanol mixtures: Hz-GHz dielectric relaxation measurements and computer simulations

NC Maity, A Baksi, K Kumbhakar, R Biswas - Journal of Photochemistry and …, 2023 - Elsevier
Abstract Temperature (283≤ T/K≤ 323) dependent dielectric relaxation (DR)
measurements of aqueous binary mixtures of octanol at three different water mole fractions …

Dynamic heterogeneity and viscosity decoupling: origin and analytical prediction

N Das, P Sen - Physical Chemistry Chemical Physics, 2021 - pubs.rsc.org
The molecular-level structure and dynamics decide the functionality of solvent media.
Therefore, a significant amount of effort is being dedicated continually over time in …

Temperature-dependent ultrafast solvation dynamics of choline chloride-based deep eutectic solvent (DES) and hydroxyl functionalized room temperature ionic …

S Barik, N Preeyanka, M Chakraborty… - Journal of Molecular …, 2022 - Elsevier
The present study aims to provide a comprehensive understanding of the difference in
solvent relaxation behavior between DESs and RTILs. For this purpose, dynamics of …

Temperature-dependent dielectric relaxation in ionic acetamide deep eutectics: Partial viscosity decoupling and explanations from the simulated single-particle …

K Mukherjee, S Das, J Rajbangshi, E Tarif… - The Journal of …, 2021 - ACS Publications
We report here temperature-dependent (293≤ T (K)≤ 336) dielectric relaxation (DR)
measurements of (acetamide+ LiBr/NO3–/ClO4–) deep eutectic solvents (DESs) in the …

Assessing rotation and solvation dynamics in ethaline deep eutectic solvent and its solutions with methanol

MM LaRocca, GA Baker, MP Heitz - The Journal of Chemical Physics, 2021 - pubs.aip.org
Steady-state and time-resolved fluorescence were used to investigate the solvation of
coumarin 153 (C153) and coumarin 343 (C343) in methanol+ ethaline binary solutions, a …