Formation of type III Deep Eutectic Solvents and effect of water on their intermolecular interactions

Temirlan Zhekenov, Nursultan Toksanbayev, Zhanna Kazakbayeva, Dhawal Shah, Farouq S. Mjalli

Research output: Contribution to journalArticle

42 Citations (Scopus)

Abstract

Several novel applications of Deep Eutectic Solvents (DESs) have emerged recently. With a growing interest in the field, there is an urge to understand formation and functioning of these solvents at molecular level, which in turn would assist in further designing of DESs. We herein performed molecular dynamics simulations on three of the commonly used type III DES, viz, reline, ethaline, and glyceline, which are mixtures of urea, ethylene glycol, and glycerol with choline chloride at eutectic composition. Our results explain the role of inter-molecular and intra-molecular hydrogen bonding and energies on formation of these DESs. Furthermore, the ability of these DESs to be altered in a desired way through a simple addition of water makes it versatile solution for several other applications. Hence, simulations are also performed on the aqueous DES solutions, which reveal the effect of water on intermolecular network of interaction existing within these DESs.

Original languageEnglish
Pages (from-to)43-48
Number of pages6
JournalFluid Phase Equilibria
Volume441
DOIs
Publication statusPublished - Jun 15 2017

Fingerprint

eutectics
Eutectics
Water
water
interactions
choline
Ethylene Glycol
glycerols
Choline
Ethylene glycol
Glycerol
ureas
Urea
Molecular dynamics
glycols
Hydrogen bonds
ethylene
simulation
chlorides
molecular dynamics

Keywords

  • Deep Eutectic Solvents
  • Hydrogen bond
  • Ionic liquids
  • Molecular dynamics simulations
  • Molecular interactions

ASJC Scopus subject areas

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

Cite this

Formation of type III Deep Eutectic Solvents and effect of water on their intermolecular interactions. / Zhekenov, Temirlan; Toksanbayev, Nursultan; Kazakbayeva, Zhanna; Shah, Dhawal; Mjalli, Farouq S.

In: Fluid Phase Equilibria, Vol. 441, 15.06.2017, p. 43-48.

Research output: Contribution to journalArticle

Zhekenov, Temirlan ; Toksanbayev, Nursultan ; Kazakbayeva, Zhanna ; Shah, Dhawal ; Mjalli, Farouq S. / Formation of type III Deep Eutectic Solvents and effect of water on their intermolecular interactions. In: Fluid Phase Equilibria. 2017 ; Vol. 441. pp. 43-48.
@article{071358bbed994051ad5c48f5b1d7f411,
title = "Formation of type III Deep Eutectic Solvents and effect of water on their intermolecular interactions",
abstract = "Several novel applications of Deep Eutectic Solvents (DESs) have emerged recently. With a growing interest in the field, there is an urge to understand formation and functioning of these solvents at molecular level, which in turn would assist in further designing of DESs. We herein performed molecular dynamics simulations on three of the commonly used type III DES, viz, reline, ethaline, and glyceline, which are mixtures of urea, ethylene glycol, and glycerol with choline chloride at eutectic composition. Our results explain the role of inter-molecular and intra-molecular hydrogen bonding and energies on formation of these DESs. Furthermore, the ability of these DESs to be altered in a desired way through a simple addition of water makes it versatile solution for several other applications. Hence, simulations are also performed on the aqueous DES solutions, which reveal the effect of water on intermolecular network of interaction existing within these DESs.",
keywords = "Deep Eutectic Solvents, Hydrogen bond, Ionic liquids, Molecular dynamics simulations, Molecular interactions",
author = "Temirlan Zhekenov and Nursultan Toksanbayev and Zhanna Kazakbayeva and Dhawal Shah and Mjalli, {Farouq S.}",
year = "2017",
month = "6",
day = "15",
doi = "10.1016/j.fluid.2017.01.022",
language = "English",
volume = "441",
pages = "43--48",
journal = "Fluid Phase Equilibria",
issn = "0378-3812",
publisher = "Elsevier",

}

TY - JOUR

T1 - Formation of type III Deep Eutectic Solvents and effect of water on their intermolecular interactions

AU - Zhekenov, Temirlan

AU - Toksanbayev, Nursultan

AU - Kazakbayeva, Zhanna

AU - Shah, Dhawal

AU - Mjalli, Farouq S.

PY - 2017/6/15

Y1 - 2017/6/15

N2 - Several novel applications of Deep Eutectic Solvents (DESs) have emerged recently. With a growing interest in the field, there is an urge to understand formation and functioning of these solvents at molecular level, which in turn would assist in further designing of DESs. We herein performed molecular dynamics simulations on three of the commonly used type III DES, viz, reline, ethaline, and glyceline, which are mixtures of urea, ethylene glycol, and glycerol with choline chloride at eutectic composition. Our results explain the role of inter-molecular and intra-molecular hydrogen bonding and energies on formation of these DESs. Furthermore, the ability of these DESs to be altered in a desired way through a simple addition of water makes it versatile solution for several other applications. Hence, simulations are also performed on the aqueous DES solutions, which reveal the effect of water on intermolecular network of interaction existing within these DESs.

AB - Several novel applications of Deep Eutectic Solvents (DESs) have emerged recently. With a growing interest in the field, there is an urge to understand formation and functioning of these solvents at molecular level, which in turn would assist in further designing of DESs. We herein performed molecular dynamics simulations on three of the commonly used type III DES, viz, reline, ethaline, and glyceline, which are mixtures of urea, ethylene glycol, and glycerol with choline chloride at eutectic composition. Our results explain the role of inter-molecular and intra-molecular hydrogen bonding and energies on formation of these DESs. Furthermore, the ability of these DESs to be altered in a desired way through a simple addition of water makes it versatile solution for several other applications. Hence, simulations are also performed on the aqueous DES solutions, which reveal the effect of water on intermolecular network of interaction existing within these DESs.

KW - Deep Eutectic Solvents

KW - Hydrogen bond

KW - Ionic liquids

KW - Molecular dynamics simulations

KW - Molecular interactions

UR - http://www.scopus.com/inward/record.url?scp=85010842282&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85010842282&partnerID=8YFLogxK

U2 - 10.1016/j.fluid.2017.01.022

DO - 10.1016/j.fluid.2017.01.022

M3 - Article

VL - 441

SP - 43

EP - 48

JO - Fluid Phase Equilibria

JF - Fluid Phase Equilibria

SN - 0378-3812

ER -