Molecular simulations of imidazolium-based tricyanomethanide ionic liquids using an optimized classical force field

Niki Vergadou, Eleni Androulaki, Jörg Rüdiger Hill, Ioannis Economou

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

Imidazolium-based ionic liquids (ILs) incorporating the tricyanomethanide ([TCM-]) anion are studied using an optimized classical force field. These ILs are very promising candidates for use in a wide range of cutting-edge technologies and, to our knowledge, it is the first time that this IL family is subject to a molecular simulation study with the use of a classical atomistic force field. The [C4mim+][TCM-] ionic liquid at 298.15 K and at atmospheric pressure was used as the basis for force field optimization which primarily involved the determination of the Lennard-Jones parameters of [TCM-] and the implementation of three quantum mechanical schemes for the calculation of the partial charge distribution and the identification of the appropriate scaling factor for the reduction of the total ionic charge. The optimized force field was validated by performing simulations of the 1-alkyl-3-methylimidazolium tricyanomethanide ([Cnmim+][TCM-], n = 2, 4, 6, and 8) IL family at various temperatures. The results for density, self-diffusivity and viscosity are in very good agreement with the available experimental data for all ILs verifying that the force field reliably reproduces the behaviour of the imidazolium-based [TCM-] IL family in a wide temperature range. Furthermore, a detailed analysis of the microscopic structure and the complex dynamic behaviour of the ILs under study was performed.

Original languageEnglish
Pages (from-to)6850-6860
Number of pages11
JournalPhysical Chemistry Chemical Physics
Volume18
Issue number9
DOIs
Publication statusPublished - 2016

Fingerprint

Ionic Liquids
field theory (physics)
liquids
simulation
Temperature
Atmospheric Pressure
Charge distribution
Viscosity
charge distribution
Atmospheric pressure
diffusivity
Anions
atmospheric pressure
viscosity
anions
Technology
scaling
optimization
temperature

ASJC Scopus subject areas

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

Cite this

Molecular simulations of imidazolium-based tricyanomethanide ionic liquids using an optimized classical force field. / Vergadou, Niki; Androulaki, Eleni; Hill, Jörg Rüdiger; Economou, Ioannis.

In: Physical Chemistry Chemical Physics, Vol. 18, No. 9, 2016, p. 6850-6860.

Research output: Contribution to journalArticle

@article{8ebcdc7f8703445e8b9cb84e0ce6b1f6,
title = "Molecular simulations of imidazolium-based tricyanomethanide ionic liquids using an optimized classical force field",
abstract = "Imidazolium-based ionic liquids (ILs) incorporating the tricyanomethanide ([TCM-]) anion are studied using an optimized classical force field. These ILs are very promising candidates for use in a wide range of cutting-edge technologies and, to our knowledge, it is the first time that this IL family is subject to a molecular simulation study with the use of a classical atomistic force field. The [C4mim+][TCM-] ionic liquid at 298.15 K and at atmospheric pressure was used as the basis for force field optimization which primarily involved the determination of the Lennard-Jones parameters of [TCM-] and the implementation of three quantum mechanical schemes for the calculation of the partial charge distribution and the identification of the appropriate scaling factor for the reduction of the total ionic charge. The optimized force field was validated by performing simulations of the 1-alkyl-3-methylimidazolium tricyanomethanide ([Cnmim+][TCM-], n = 2, 4, 6, and 8) IL family at various temperatures. The results for density, self-diffusivity and viscosity are in very good agreement with the available experimental data for all ILs verifying that the force field reliably reproduces the behaviour of the imidazolium-based [TCM-] IL family in a wide temperature range. Furthermore, a detailed analysis of the microscopic structure and the complex dynamic behaviour of the ILs under study was performed.",
author = "Niki Vergadou and Eleni Androulaki and Hill, {J{\"o}rg R{\"u}diger} and Ioannis Economou",
year = "2016",
doi = "10.1039/c5cp05892a",
language = "English",
volume = "18",
pages = "6850--6860",
journal = "Physical Chemistry Chemical Physics",
issn = "1463-9076",
publisher = "Royal Society of Chemistry",
number = "9",

}

TY - JOUR

T1 - Molecular simulations of imidazolium-based tricyanomethanide ionic liquids using an optimized classical force field

AU - Vergadou, Niki

AU - Androulaki, Eleni

AU - Hill, Jörg Rüdiger

AU - Economou, Ioannis

PY - 2016

Y1 - 2016

N2 - Imidazolium-based ionic liquids (ILs) incorporating the tricyanomethanide ([TCM-]) anion are studied using an optimized classical force field. These ILs are very promising candidates for use in a wide range of cutting-edge technologies and, to our knowledge, it is the first time that this IL family is subject to a molecular simulation study with the use of a classical atomistic force field. The [C4mim+][TCM-] ionic liquid at 298.15 K and at atmospheric pressure was used as the basis for force field optimization which primarily involved the determination of the Lennard-Jones parameters of [TCM-] and the implementation of three quantum mechanical schemes for the calculation of the partial charge distribution and the identification of the appropriate scaling factor for the reduction of the total ionic charge. The optimized force field was validated by performing simulations of the 1-alkyl-3-methylimidazolium tricyanomethanide ([Cnmim+][TCM-], n = 2, 4, 6, and 8) IL family at various temperatures. The results for density, self-diffusivity and viscosity are in very good agreement with the available experimental data for all ILs verifying that the force field reliably reproduces the behaviour of the imidazolium-based [TCM-] IL family in a wide temperature range. Furthermore, a detailed analysis of the microscopic structure and the complex dynamic behaviour of the ILs under study was performed.

AB - Imidazolium-based ionic liquids (ILs) incorporating the tricyanomethanide ([TCM-]) anion are studied using an optimized classical force field. These ILs are very promising candidates for use in a wide range of cutting-edge technologies and, to our knowledge, it is the first time that this IL family is subject to a molecular simulation study with the use of a classical atomistic force field. The [C4mim+][TCM-] ionic liquid at 298.15 K and at atmospheric pressure was used as the basis for force field optimization which primarily involved the determination of the Lennard-Jones parameters of [TCM-] and the implementation of three quantum mechanical schemes for the calculation of the partial charge distribution and the identification of the appropriate scaling factor for the reduction of the total ionic charge. The optimized force field was validated by performing simulations of the 1-alkyl-3-methylimidazolium tricyanomethanide ([Cnmim+][TCM-], n = 2, 4, 6, and 8) IL family at various temperatures. The results for density, self-diffusivity and viscosity are in very good agreement with the available experimental data for all ILs verifying that the force field reliably reproduces the behaviour of the imidazolium-based [TCM-] IL family in a wide temperature range. Furthermore, a detailed analysis of the microscopic structure and the complex dynamic behaviour of the ILs under study was performed.

UR - http://www.scopus.com/inward/record.url?scp=84959093465&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84959093465&partnerID=8YFLogxK

U2 - 10.1039/c5cp05892a

DO - 10.1039/c5cp05892a

M3 - Article

VL - 18

SP - 6850

EP - 6860

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 9

ER -