Effect of water on the thermo-physical properties of Reline: An experimental and molecular simulation based approach.

@article{Shah2014EffectOW,
  title={Effect of water on the thermo-physical properties of Reline: An experimental and molecular simulation based approach.},
  author={Dhawal Shah and Farouq Sabri Mjalli},
  journal={Physical chemistry chemical physics : PCCP},
  year={2014},
  volume={16 43},
  pages={
          23900-7
        }
}
Increasing applications of ionic liquids and their analogues, namely Deep Eutectic Solvents (DESs), requires further investigation into the effect of moisture content on the physico-chemical characteristics of these fluids. Although it is common practice to synthesize these fluids in a moisture-controlled environment, as moisture is generally considered to have an impact on their properties, there are no systematic studies on this. We herein examine the effects of water on Reline, a Type-III… 

Structural, Thermodynamic, and Transport Properties of Aqueous Reline and Ethaline Solutions from Molecular Dynamics Simulations

The molecular dynamics simulations are performed to obtain a better understanding of the relation between the microscopic structure, molecular interactions, and thermophysical properties of aqueous reline and ethaline solutions and show that viscosities decrease with temperature, while diffusivities and ionic conductivities increase.

Thermal conductivity of aqueous solutions of reline, ethaline, and glyceline deep eutectic solvents; a molecular dynamics simulation study

Accurate knowledge and control of thermal conductivities is central for the efficient design of heat storage and transfer devices working with deep eutectic solvents (DESs). The addition of water is

Influence of Hydration on the Structure of Reline Deep Eutectic Solvent: A Molecular Dynamics Study

An all-atom molecular dynamics simulation study to investigate the influence of water on the molecular level arrangement of reline deep eutectic solvent for different hydration levels reveals that at and above 41 wt % of water, the molecular arrangement of Reline drastically changes and set to transition from reline to an aqueous solution of relines components with further increase in the hydration level.

The peculiar effect of water on ionic liquids and deep eutectic solvents.

In this review, published experimental and theoretical results for IL/DES-H2O systems at varied water concentrations are collected and analyzed and a new conceptual framework is suggested for thermodynamic modelling of IL/ DES- H2O binary systems to enable new technologies for their practical applications.

Microscopic structural features of water in aqueous-reline mixtures of varying compositions.

This work carries out extensive all-atom molecular dynamics simulations to elucidate the effect of the gradual addition of co-solvents on the microscopic arrangements of water molecules and observes the gradual rupturing of water-water hydrogen bonds and their subsequent replacement by the water-urea hydrogen bonds.

Intermolecular interactions and solvation effects of dimethylsulfoxide on type III deep eutectic solvents.

The intermolecular interactions between reline and dimethylsulfoxide (DMSO), a commonly used industrial solvent, which unlike water, does not have labile hydrogen, reveal that DMSO reserves intermolescular interactions of reline better than water.

Thermodynamic, transport, and structural properties of hydrophobic deep eutectic solvents composed of tetraalkylammonium chloride and decanoic acid.

Molecular Dynamics simulations performed to model DESs composed of tetraalkylammonium chloride hydrogen bond acceptor and decanoic acid hydrogen bond donor found that although an increase in the cation chain length considerably affected the density and transport properties of the DESs, no significant influence was observed on the RDFs and the hydrogen bonds.

Physical properties and intermolecular interaction of eutectic solvents binary mixtures: Reline and ethaline

Despite the potentials of deep eutectic solvent (DES) for application in variety of fields, the perfect DES with the exact desired properties is hard to come by. This is due to lack of understanding
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