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

  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},
  volume={16 43},
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.

Insight into the Molecular Structure, Interaction, and Dynamics of Aqueous Reline Deep Eutectic Solvent: A Nuclear Magnetic Resonance Investigation.

Reline, which is composed of choline chloride (ChCl) and urea, is the first and most widely used deep eutectic solvent (DES) described by Abbot and co-workers. Due to the hygroscopic feature, traces

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.



Molecular dynamic simulations and vibrational analysis of an ionic liquid analogue.

The results from both molecular simulations and experimental IR spectroscopy support the idea that key interactions between the moieties in the eutectic mixture interrupt the main interactions within the parent substances and are responsible for the decrease in freezing point.

Molecular dynamics studies on the adaptability of an ionic liquid in the extraction of solid nanoparticles.

A computational investigation of this phenomenon via molecular dynamics simulations suggests that ionic liquids (ILs) likely exhibit this absorption capability because they can form solvation layers with reduced dynamics around the nanoparticles.

Theoretical study on the structures and properties of mixtures of urea and choline chloride

The structural characteristics of mixtures of choline chloride and urea with different urea contents are investigated by performing molecular dynamic simulations, and a ratio of 1:2 is found to be necessary for a reasonable strength of hydrogen bond interaction to maintain the low melting point.

Deep eutectic solvents formed between choline chloride and carboxylic acids: versatile alternatives to ionic liquids.

It is shown that the conductivity and viscosity of these liquids is controlled by ion mobility and the availability of voids of suitable dimensions, and this is consistent with the fluidity of other ionic liquids and molten salts.

Comparing reduced partial charge models with polarizable simulations of ionic liquids.

  • C. Schröder
  • Physics, Chemistry
    Physical chemistry chemical physics : PCCP
  • 2012
In the present study several molecular dynamics simulations of 1-ethyl-3-methylimidazolium trifluoromethanesulfonate are performed with different levels of polarization as well as with varying charge scaling factors: from the atomic point of view over the molecular level to collective properties determined by the complete sample.

Temperature-responsive ionic liquid/water interfaces: relation between hydrophilicity of ions and dynamic phase change.

A hydrophilicity index (HI) of ILs is proposed, in terms of the number of water molecules in the separated IL phase, which proves to be a good indicator of the phase behaviour of IL/water mixtures, as well as their phase transition temperature.

A molecular dynamics investigation of the structural and dynamic properties of the ionic liquid 1-n-butyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide.

The results suggest that the dynamical behavior of this and related ionic liquids is extremely complex and consists of many different modes with widely varying timescales, making the prediction of dynamical trends extremely difficult.

A new force field model for the simulation of transport properties of imidazolium-based ionic liquids.

The refined FFM reproduces experimental heats of vaporization, diffusion coefficients, ionic conductivities, and shear viscosities of RTILs, which is a significant improvement over the original model and can be extended to other classes of RTils as well as condensed matter systems in which the ionic interaction requires an account of polarization effects.