Effect of water on the thermo-physical properties of Reline

An experimental and molecular simulation based approach

Dhawal Shah, Farouq S. Mjalli

Research output: Contribution to journalArticle

85 Citations (Scopus)

Abstract

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 DES composed of urea and choline chloride. Experiments were performed to obtain the physical properties of aqueous Reline solution. We observed moderate changes in density, speed of sound, refractive index, and pH with increasing water fraction; however, the change in viscosity and conductivity was strong and exponential. In addition, molecular dynamics simulations were performed to analyze the intermolecular interactions of Reline and aqueous Reline solutions. The simulations primarily present the significance of urea-anion interaction to explain the low melting point of the DES. In the presence of water, the anion is preferentially hydrated as compared to urea or the cation. More interestingly, simulations help to classify the effects of water into different regimes. At low water fractions (

Original languageEnglish
Pages (from-to)23900-23907
Number of pages8
JournalPhysical Chemistry Chemical Physics
Volume16
Issue number43
DOIs
Publication statusPublished - Nov 21 2014

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thermophysical properties
Thermodynamic properties
ureas
Water
eutectics
Eutectics
Urea
Moisture
water
simulation
moisture
Anions
anions
aqueous solutions
Ionic Liquids
choline
Fluids
fluids
Acoustic wave velocity
Choline

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Physics and Astronomy(all)

Cite this

Effect of water on the thermo-physical properties of Reline : An experimental and molecular simulation based approach. / Shah, Dhawal; Mjalli, Farouq S.

In: Physical Chemistry Chemical Physics, Vol. 16, No. 43, 21.11.2014, p. 23900-23907.

Research output: Contribution to journalArticle

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