4.7 Article

A density functional theory based tight-binding study on the water effect on nanostructuring of choline chloride plus ethylene glycol deep eutectic solvent

Related references

Note: Only part of the references are listed.
Article Multidisciplinary Sciences

Evolution of microscopic heterogeneity and dynamics in choline chloride-based deep eutectic solvents

Stephanie Spittle et al.

Summary: This article investigates the relationship between micro and macroscopic properties in deep eutectic solvents (DESs) Glyceline and Ethaline using computational and experimental techniques. The authors find that systematic addition of choline chloride leads to microscopic heterogeneities that alter structural relaxation and result in new dynamic modes strongly correlated to the macroscopic properties of the DESs formed.

NATURE COMMUNICATIONS (2022)

Review Chemistry, Multidisciplinary

Deep Eutectic Solvents: A Review of Fundamentals and Applications

Benworth B. Hansen et al.

Summary: Deep eutectic solvents (DESs) exhibit significant depressions in melting points and tunable physicochemical properties, but there is still a lack of predictive understanding of their microscopic mechanisms and structure-property relationships. Research on complex hydrogen bonding is crucial for a deeper understanding and development of fundamental frameworks for DESs.

CHEMICAL REVIEWS (2021)

Article Chemistry, Physical

Insights on the water effect on deep eutectic solvents properties and structuring: The archetypical case of choline chloride plus ethylene glycol

Sara Rozas et al.

Summary: A combined experimental and theoretical approach was used to study the effect of water on the properties and nanostructuring of choline chloride: ethylene glycol deep eutectic solvent. The results showed a large hydrophilic character of the solvent due to the efficient hydrogen bonding between water molecules and different components of the eutectic. The impact of water on the studied fluid depends largely on the concentration range, but the properties of the eutectic solvent can be maintained even with a relatively high water content.

JOURNAL OF MOLECULAR LIQUIDS (2021)

Review Energy & Fuels

Review on chemical enhanced oil recovery: Utilization of ionic liquids and deep eutectic solvents

Mert Atilhan et al.

Summary: With the growing demand for oil production globally, chemical-based enhanced oil recovery methods are expected to play a more crucial role in the coming years. New chemical compounds such as ionic liquids and deep eutectic solvents have gained attention for their potential in boosting reservoir production. This review examines the performance of ILs and DESs in the EOR process, including their mechanisms of action, suitability, economic factors, and experimental results on rock wettability and interfacial tension data.

JOURNAL OF PETROLEUM SCIENCE AND ENGINEERING (2021)

Article Chemistry, Physical

Theoretical investigation of supramolecular hydrogen-bonded choline chloride-based deep eutectic solvents using density functional theory

Zubera Naseem et al.

Summary: This study investigated the structural and thermodynamic properties of choline chloride-based deep eutectic solvents using molecular dynamics simulations, revealing DES3 to be the most stable with extensive hydrogen-bonded network and higher polarizability, thermal stability, heat capacity, and entropy. On the other hand, DES1 showed lower viscosity but higher conductivity, dipole moment, electron mobility, and hole mobility.

CHEMICAL PHYSICS LETTERS (2021)

Review Energy & Fuels

Review and Perspectives for Effective Solutions to Grand Challenges of Energy and Fuels Technologies via Novel Deep Eutectic Solvents

Mert Atilhan et al.

Summary: Sustainable technologies in energy-related applications are expected to play a pivotal role in the coming decades, with a recent focus on developing new materials for existing processes, particularly deep eutectic solvents (DES) as alternative and cost-effective solvents. Research efforts on utilizing DES in chemical processes have been intensifying to gain a deeper understanding of their properties and to identify new promising research directions.

ENERGY & FUELS (2021)

Review Chemistry, Multidisciplinary

Basics and properties of deep eutectic solvents: a review

Tracy El Achkar et al.

Summary: Deep eutectic solvents, emerging in green chemistry only seventeen years ago, have led to a plethora of publications covering various research areas and diverse fields of application. They are seen as promising alternatives to conventional organic solvents due to their straightforward preparation using highly accessible and natural compounds, as well as high tunability in properties. The physicochemical properties of these solvents, such as phase behavior, density, viscosity, ionic conductivity, surface tension, and polarity, can be controlled by factors like the choice of forming compounds, molar ratio, temperature, and water content.

ENVIRONMENTAL CHEMISTRY LETTERS (2021)

Review Chemistry, Physical

Promising Technological and Industrial Applications of Deep Eutectic Systems

Alberto Mannu et al.

Summary: DESs, obtained by combining HBAs and HBDs in specific molar ratios, have shown wide applications with unique physical properties for engineering modular systems. Their use in materials synthesis, pharmaceutical formulations, and organic synthesis as active solvents and co-solvents are discussed in terms of application and future perspectives.

MATERIALS (2021)

Article Chemistry, Physical

Transition from molecular- to nano-scale segregation in a deep eutectic solvent - water mixture

Matteo Busato et al.

Summary: The nanostructure changes of a deep eutectic solvent (DES) formed by choline chloride (ChCl) and sesamol in 1:3 ratio upon water addition have been studied. Small inhomogeneities in sub-nanometer scale are formed for water/DES molar ratios up to 6, followed by segregation to higher scale structures. High water concentration leads to water segregation from sesamol, confining most of ChCl in the aqueous region.

JOURNAL OF MOLECULAR LIQUIDS (2021)

Review Chemistry, Multidisciplinary

New aspects of deep eutectic solvents: extraction, pharmaceutical applications, as catalyst and gas capture

Fatemeh Soltanmohammadi et al.

Summary: Deep eutectic solvents (DESs) are widely used in various fields with low toxicity and as green solvents. Recently, researchers have started exploring new aspects of these solvents due to their unique properties.

CHEMICAL PAPERS (2021)

Review Food Science & Technology

The perspectives of natural deep eutectic solvents in agri-food sector

Aleksandra Mrsan et al.

CRITICAL REVIEWS IN FOOD SCIENCE AND NUTRITION (2020)

Article Thermodynamics

Thermodynamic Study of Choline Chloride-Based Deep Eutectic Solvents with Water and Methanol

Yanxin Wang et al.

JOURNAL OF CHEMICAL AND ENGINEERING DATA (2020)

Article Chemistry, Physical

TRAVIS-A free analyzer for trajectories from molecular simulation

M. Brehm et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

Article Chemistry, Physical

Restructuring a Deep Eutectic Solvent by Water: The Nanostructure of Hydrated Choline Chloride/Urea

Liel Sapir et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)

Article Chemistry, Physical

Phase behavior of aqueous solutions of ethaline deep eutectic solvent

Aicha Jani et al.

JOURNAL OF MOLECULAR LIQUIDS (2020)

Article Chemistry, Multidisciplinary

The Curious Case of Hydrophobic Deep Eutectic Solvents: A Story on the Discovery, Design, and Applications

Dannie J. G. P. van Osch et al.

ACS SUSTAINABLE CHEMISTRY & ENGINEERING (2020)

Review Chemistry, Analytical

Deep eutectic solvents are not only effective extractants

Andrey Shishov et al.

TRAC-TRENDS IN ANALYTICAL CHEMISTRY (2020)

Article Thermodynamics

Viscosity of Choline Chloride-Based Deep Eutectic Solvents: Experiments and Modeling

Nicolas F. Gajardo-Parra et al.

JOURNAL OF CHEMICAL AND ENGINEERING DATA (2020)

Article Multidisciplinary Sciences

Meta-analysis of viscosity of aqueous deep eutectic solvents and their components

Gudrun Gygli et al.

SCIENTIFIC REPORTS (2020)

Review Chemistry, Multidisciplinary

Deep eutectic solvents and their applications as green solvents

Filippo Maria Perna et al.

CURRENT OPINION IN GREEN AND SUSTAINABLE CHEMISTRY (2020)

Review Chemistry, Physical

Overview of acidic deep eutectic solvents on synthesis, properties and applications

Hao Qin et al.

GREEN ENERGY & ENVIRONMENT (2020)

Review Pharmacology & Pharmacy

Deep eutectic solvents comprising active pharmaceutical ingredients in the development of drug delivery systems

Sonia N. Pedro et al.

EXPERT OPINION ON DRUG DELIVERY (2019)

Article Green & Sustainable Science & Technology

Greener gas capture in deep eutectic solvents aqueous solutions: Performance in a dynamic condition

Carlos Carlesi et al.

JOURNAL OF CLEANER PRODUCTION (2019)

Review Chemistry, Multidisciplinary

Emerging frontiers of deep eutectic solvents in drug discovery and drug delivery systems

Mohamad Hamdi Zainal-Abidin et al.

JOURNAL OF CONTROLLED RELEASE (2019)

Article Chemistry, Physical

Metal-Free Deep Eutectic Solvents: Preparation, Physical Properties, and Significance

Burcu Gurkan et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2019)

Article Chemistry, Analytical

Electrodeposition of indium on W and Cu electrodes in the deep eutectic solvent choline chloride-ethylene glycol (1:2)

E. Barrado et al.

JOURNAL OF ELECTROANALYTICAL CHEMISTRY (2018)

Review Polymer Science

Free-radical polymerizations of and in deep eutectic solvents: Green synthesis of functional materials

Josue D. Mota-Morales et al.

PROGRESS IN POLYMER SCIENCE (2018)

Review Materials Science, Multidisciplinary

Deep eutectic solvents for the production and application of new materials

Luciana I. N. Tome et al.

APPLIED MATERIALS TODAY (2018)

Article Chemistry, Physical

Properties of hydrogen bonds in the protic ionic liquid ethylammonium nitrate

Tobias Zentel et al.

THEORETICAL CHEMISTRY ACCOUNTS (2017)

Article Chemistry, Physical

Parameterization of the DFTB3 Method for Br, Ca, Cl, F, I, K, and Na in Organic and Biological Systems

Maximilian Kubillus et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)

Review Chemistry, Multidisciplinary

Deep Eutectic Solvents in Polymerizations: A Greener Alternative to Conventional Syntheses

Francisco del Monte et al.

CHEMSUSCHEM (2014)

Article Chemistry, Physical

Assessment of the Density Functional Tight Binding Method for Protic Ionic Liquids

Matthew A. Addicoat et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)

Article Chemistry, Physical

Parametrization and Benchmark of DFTB3 for Organic Molecules

Michael Gaus et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

Article Chemistry, Multidisciplinary

PACKMOL: A Package for Building Initial Configurations for Molecular Dynamics Simulations

L. Martinez et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2009)