Molecular Dynamics Simulation of Highly Confined Glassy Ionic Liquids

Georgios Kritikos, Niki Vergadou, Ioannis Economou

Research output: Contribution to journalArticle

14 Citations (Scopus)

Abstract

We present a molecular dynamics simulation study of 1-octyl-3-methylimidazolium tricyanomethanide ([Omim+][TCM-]) ionic liquid capped by two silica planar surfaces. The study extends over a wide temperature range and various interwall distances. Our results indicate that the structure and dynamics of the confined system is significantly affected by the width of the film. At the shortest interwall distance of 25 Å, which is comparable to the ion pair dimensions, the bulk structure is breached. The dynamics of the cation in the adsorbed layer is accelerated for the time scale of 1 ns and decelerates for longer time scales. In the most confined film, we observe a suppression of the cooperative characteristics in the diffusion. The whole phenomenon seems to be related to an Arrhenius behavior. Our proposed model suggests a stable, static liquid path in the center of the pore that facilitates the diffusion. The simulations results are consistent with a recent experimental study on the same confined system.

Original languageEnglish
Pages (from-to)1013-1024
Number of pages12
JournalJournal of Physical Chemistry C
Volume120
Issue number2
DOIs
Publication statusPublished - 21 Jan 2016

Fingerprint

Ionic Liquids
Ionic liquids
Molecular dynamics
molecular dynamics
Computer simulation
liquids
Silicon Dioxide
Cations
simulation
Positive ions
Silica
retarding
Ions
silicon dioxide
porosity
cations
Liquids
ions
Temperature
temperature

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Electronic, Optical and Magnetic Materials
  • Surfaces, Coatings and Films
  • Energy(all)

Cite this

Molecular Dynamics Simulation of Highly Confined Glassy Ionic Liquids. / Kritikos, Georgios; Vergadou, Niki; Economou, Ioannis.

In: Journal of Physical Chemistry C, Vol. 120, No. 2, 21.01.2016, p. 1013-1024.

Research output: Contribution to journalArticle

Kritikos, Georgios ; Vergadou, Niki ; Economou, Ioannis. / Molecular Dynamics Simulation of Highly Confined Glassy Ionic Liquids. In: Journal of Physical Chemistry C. 2016 ; Vol. 120, No. 2. pp. 1013-1024.
@article{4d5dbc3e0f7a4763b4c204610a73fddc,
title = "Molecular Dynamics Simulation of Highly Confined Glassy Ionic Liquids",
abstract = "We present a molecular dynamics simulation study of 1-octyl-3-methylimidazolium tricyanomethanide ([Omim+][TCM-]) ionic liquid capped by two silica planar surfaces. The study extends over a wide temperature range and various interwall distances. Our results indicate that the structure and dynamics of the confined system is significantly affected by the width of the film. At the shortest interwall distance of 25 {\AA}, which is comparable to the ion pair dimensions, the bulk structure is breached. The dynamics of the cation in the adsorbed layer is accelerated for the time scale of 1 ns and decelerates for longer time scales. In the most confined film, we observe a suppression of the cooperative characteristics in the diffusion. The whole phenomenon seems to be related to an Arrhenius behavior. Our proposed model suggests a stable, static liquid path in the center of the pore that facilitates the diffusion. The simulations results are consistent with a recent experimental study on the same confined system.",
author = "Georgios Kritikos and Niki Vergadou and Ioannis Economou",
year = "2016",
month = "1",
day = "21",
doi = "10.1021/acs.jpcc.5b09947",
language = "English",
volume = "120",
pages = "1013--1024",
journal = "Journal of Physical Chemistry C",
issn = "1932-7447",
publisher = "American Chemical Society",
number = "2",

}

TY - JOUR

T1 - Molecular Dynamics Simulation of Highly Confined Glassy Ionic Liquids

AU - Kritikos, Georgios

AU - Vergadou, Niki

AU - Economou, Ioannis

PY - 2016/1/21

Y1 - 2016/1/21

N2 - We present a molecular dynamics simulation study of 1-octyl-3-methylimidazolium tricyanomethanide ([Omim+][TCM-]) ionic liquid capped by two silica planar surfaces. The study extends over a wide temperature range and various interwall distances. Our results indicate that the structure and dynamics of the confined system is significantly affected by the width of the film. At the shortest interwall distance of 25 Å, which is comparable to the ion pair dimensions, the bulk structure is breached. The dynamics of the cation in the adsorbed layer is accelerated for the time scale of 1 ns and decelerates for longer time scales. In the most confined film, we observe a suppression of the cooperative characteristics in the diffusion. The whole phenomenon seems to be related to an Arrhenius behavior. Our proposed model suggests a stable, static liquid path in the center of the pore that facilitates the diffusion. The simulations results are consistent with a recent experimental study on the same confined system.

AB - We present a molecular dynamics simulation study of 1-octyl-3-methylimidazolium tricyanomethanide ([Omim+][TCM-]) ionic liquid capped by two silica planar surfaces. The study extends over a wide temperature range and various interwall distances. Our results indicate that the structure and dynamics of the confined system is significantly affected by the width of the film. At the shortest interwall distance of 25 Å, which is comparable to the ion pair dimensions, the bulk structure is breached. The dynamics of the cation in the adsorbed layer is accelerated for the time scale of 1 ns and decelerates for longer time scales. In the most confined film, we observe a suppression of the cooperative characteristics in the diffusion. The whole phenomenon seems to be related to an Arrhenius behavior. Our proposed model suggests a stable, static liquid path in the center of the pore that facilitates the diffusion. The simulations results are consistent with a recent experimental study on the same confined system.

UR - http://www.scopus.com/inward/record.url?scp=84955509900&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84955509900&partnerID=8YFLogxK

U2 - 10.1021/acs.jpcc.5b09947

DO - 10.1021/acs.jpcc.5b09947

M3 - Article

AN - SCOPUS:84955509900

VL - 120

SP - 1013

EP - 1024

JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

SN - 1932-7447

IS - 2

ER -