Effect of the Alkyl Chain Length of the Cation on the Interactions between Water and Ammonium-Based Ionic Liquids

Experimental and COSMO-RS Studies

Varadhi Govinda, T. Vasantha, Imran Khan, Pannuru Venkatesu

Research output: Contribution to journalArticle

26 Citations (Scopus)

Abstract

To improve the understanding of the molecular interactions of water with tetraalkyl ammonium-based ionic liquids (ILs) such as tetramethylammonium hydroxide, tetraethylammonium hydroxide, tetrapropylammonium hydroxide, and tetrabutylammonium hydroxide, thermophysical properties such as density (ρ), speed of sound (u), viscosity (n) and refractive index (nD) were measured and a computational study using COSMO-RS was performed. The derived properties such as excess volumes (VE), deviation in isentropic compressibilities (Δκs), deviation in viscosities (Δ), and deviation in refractive indices (ΔnD) under the same experimental conditions for these systems were also estimated. The observed VE and Δκs values are negative over the entire composition of ILs at all investigated temperatures, whereas Δ and ΔnD values are positive under the same experimental conditions. These results reveal that the ammonium-based ILs significantly affect the intermolecular interactions between the solvent molecules. The computational study allows a qualitative analysis of the results in terms of the ion-dipole interactions, ion-pair formation, and hydrogen bonding between ammonium-based ILs and water.

Original languageEnglish
Pages (from-to)9013-9026
Number of pages14
JournalIndustrial and Engineering Chemistry Research
Volume54
Issue number36
DOIs
Publication statusPublished - Sep 16 2015

Fingerprint

Ionic Liquids
Chain length
Ammonium Compounds
Ionic liquids
Cations
Positive ions
Water
Refractive index
Viscosity
Ions
Tetraethylammonium
Molecular interactions
Acoustic wave velocity
Compressibility
Hydrogen bonds
Thermodynamic properties
Molecules
Chemical analysis
Temperature

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Chemistry(all)
  • Industrial and Manufacturing Engineering

Cite this

Effect of the Alkyl Chain Length of the Cation on the Interactions between Water and Ammonium-Based Ionic Liquids : Experimental and COSMO-RS Studies. / Govinda, Varadhi; Vasantha, T.; Khan, Imran; Venkatesu, Pannuru.

In: Industrial and Engineering Chemistry Research, Vol. 54, No. 36, 16.09.2015, p. 9013-9026.

Research output: Contribution to journalArticle

@article{754228370fef473291b8fe73865c505d,
title = "Effect of the Alkyl Chain Length of the Cation on the Interactions between Water and Ammonium-Based Ionic Liquids: Experimental and COSMO-RS Studies",
abstract = "To improve the understanding of the molecular interactions of water with tetraalkyl ammonium-based ionic liquids (ILs) such as tetramethylammonium hydroxide, tetraethylammonium hydroxide, tetrapropylammonium hydroxide, and tetrabutylammonium hydroxide, thermophysical properties such as density (ρ), speed of sound (u), viscosity (n) and refractive index (nD) were measured and a computational study using COSMO-RS was performed. The derived properties such as excess volumes (VE), deviation in isentropic compressibilities (Δκs), deviation in viscosities (Δ), and deviation in refractive indices (ΔnD) under the same experimental conditions for these systems were also estimated. The observed VE and Δκs values are negative over the entire composition of ILs at all investigated temperatures, whereas Δ and ΔnD values are positive under the same experimental conditions. These results reveal that the ammonium-based ILs significantly affect the intermolecular interactions between the solvent molecules. The computational study allows a qualitative analysis of the results in terms of the ion-dipole interactions, ion-pair formation, and hydrogen bonding between ammonium-based ILs and water.",
author = "Varadhi Govinda and T. Vasantha and Imran Khan and Pannuru Venkatesu",
year = "2015",
month = "9",
day = "16",
doi = "10.1021/acs.iecr.5b01796",
language = "English",
volume = "54",
pages = "9013--9026",
journal = "Industrial & Engineering Chemistry Research",
issn = "0888-5885",
publisher = "American Chemical Society",
number = "36",

}

TY - JOUR

T1 - Effect of the Alkyl Chain Length of the Cation on the Interactions between Water and Ammonium-Based Ionic Liquids

T2 - Experimental and COSMO-RS Studies

AU - Govinda, Varadhi

AU - Vasantha, T.

AU - Khan, Imran

AU - Venkatesu, Pannuru

PY - 2015/9/16

Y1 - 2015/9/16

N2 - To improve the understanding of the molecular interactions of water with tetraalkyl ammonium-based ionic liquids (ILs) such as tetramethylammonium hydroxide, tetraethylammonium hydroxide, tetrapropylammonium hydroxide, and tetrabutylammonium hydroxide, thermophysical properties such as density (ρ), speed of sound (u), viscosity (n) and refractive index (nD) were measured and a computational study using COSMO-RS was performed. The derived properties such as excess volumes (VE), deviation in isentropic compressibilities (Δκs), deviation in viscosities (Δ), and deviation in refractive indices (ΔnD) under the same experimental conditions for these systems were also estimated. The observed VE and Δκs values are negative over the entire composition of ILs at all investigated temperatures, whereas Δ and ΔnD values are positive under the same experimental conditions. These results reveal that the ammonium-based ILs significantly affect the intermolecular interactions between the solvent molecules. The computational study allows a qualitative analysis of the results in terms of the ion-dipole interactions, ion-pair formation, and hydrogen bonding between ammonium-based ILs and water.

AB - To improve the understanding of the molecular interactions of water with tetraalkyl ammonium-based ionic liquids (ILs) such as tetramethylammonium hydroxide, tetraethylammonium hydroxide, tetrapropylammonium hydroxide, and tetrabutylammonium hydroxide, thermophysical properties such as density (ρ), speed of sound (u), viscosity (n) and refractive index (nD) were measured and a computational study using COSMO-RS was performed. The derived properties such as excess volumes (VE), deviation in isentropic compressibilities (Δκs), deviation in viscosities (Δ), and deviation in refractive indices (ΔnD) under the same experimental conditions for these systems were also estimated. The observed VE and Δκs values are negative over the entire composition of ILs at all investigated temperatures, whereas Δ and ΔnD values are positive under the same experimental conditions. These results reveal that the ammonium-based ILs significantly affect the intermolecular interactions between the solvent molecules. The computational study allows a qualitative analysis of the results in terms of the ion-dipole interactions, ion-pair formation, and hydrogen bonding between ammonium-based ILs and water.

UR - http://www.scopus.com/inward/record.url?scp=84941768778&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84941768778&partnerID=8YFLogxK

U2 - 10.1021/acs.iecr.5b01796

DO - 10.1021/acs.iecr.5b01796

M3 - Article

VL - 54

SP - 9013

EP - 9026

JO - Industrial & Engineering Chemistry Research

JF - Industrial & Engineering Chemistry Research

SN - 0888-5885

IS - 36

ER -