Molecular dynamics study of [C10mim][Br] aggregation

Hong Min Yoon, Joon Sang Lee

Research output: Contribution to journalArticle

Abstract

Ionic liquids (ILs) existing in the liquid ion form under standard conditions show a unique properties. 1-1O-Alkyl-3-methyl-imidazolium bromide ([C10mim][Br]) is one of the ILs that shows amphiphilic characteristics under specific conditions. This property enables it to function as a surfactant, and therefore, it finds applications in a wide range of areas. In this study, we tried to predict the behavior, especially the aggregation aspect, of [C10mim][Br] in an aqueous solution using molecular dynamics (MD) simulations. The canonical (NVT) ensemble was used to relax the system and trace the trajectory of atoms. Several case studies were simulated and the interaction among [ClOmim] + , [Br] - , and water was analyzed using the radial distribution function of each atom. The density distribution function was also used for the structural analysis of the entire system. We used the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) code for the present MD simulations.

Original languageEnglish
Pages (from-to)873-876
Number of pages4
JournalTransactions of the Korean Society of Mechanical Engineers, B
Volume36
Issue number8
DOIs
Publication statusPublished - 2012 Aug 1

Fingerprint

Ionic liquids
Distribution functions
Molecular dynamics
Agglomeration
Atoms
Computer simulation
Structural analysis
Probability density function
Surface active agents
Simulators
Trajectories
Ions
Liquids
Water

All Science Journal Classification (ASJC) codes

  • Mechanical Engineering

Cite this

@article{086d64bc13f1464e994aa88a4f38dbfe,
title = "Molecular dynamics study of [C10mim][Br] aggregation",
abstract = "Ionic liquids (ILs) existing in the liquid ion form under standard conditions show a unique properties. 1-1O-Alkyl-3-methyl-imidazolium bromide ([C10mim][Br]) is one of the ILs that shows amphiphilic characteristics under specific conditions. This property enables it to function as a surfactant, and therefore, it finds applications in a wide range of areas. In this study, we tried to predict the behavior, especially the aggregation aspect, of [C10mim][Br] in an aqueous solution using molecular dynamics (MD) simulations. The canonical (NVT) ensemble was used to relax the system and trace the trajectory of atoms. Several case studies were simulated and the interaction among [ClOmim] + , [Br] - , and water was analyzed using the radial distribution function of each atom. The density distribution function was also used for the structural analysis of the entire system. We used the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) code for the present MD simulations.",
author = "Yoon, {Hong Min} and Lee, {Joon Sang}",
year = "2012",
month = "8",
day = "1",
doi = "10.3795/KSME-B.2012.36.8.873",
language = "English",
volume = "36",
pages = "873--876",
journal = "Transactions of the Korean Society of Mechanical Engineers, B",
issn = "1226-4881",
publisher = "Korean Society of Mechanical Engineers",
number = "8",

}

Molecular dynamics study of [C10mim][Br] aggregation. / Yoon, Hong Min; Lee, Joon Sang.

In: Transactions of the Korean Society of Mechanical Engineers, B, Vol. 36, No. 8, 01.08.2012, p. 873-876.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Molecular dynamics study of [C10mim][Br] aggregation

AU - Yoon, Hong Min

AU - Lee, Joon Sang

PY - 2012/8/1

Y1 - 2012/8/1

N2 - Ionic liquids (ILs) existing in the liquid ion form under standard conditions show a unique properties. 1-1O-Alkyl-3-methyl-imidazolium bromide ([C10mim][Br]) is one of the ILs that shows amphiphilic characteristics under specific conditions. This property enables it to function as a surfactant, and therefore, it finds applications in a wide range of areas. In this study, we tried to predict the behavior, especially the aggregation aspect, of [C10mim][Br] in an aqueous solution using molecular dynamics (MD) simulations. The canonical (NVT) ensemble was used to relax the system and trace the trajectory of atoms. Several case studies were simulated and the interaction among [ClOmim] + , [Br] - , and water was analyzed using the radial distribution function of each atom. The density distribution function was also used for the structural analysis of the entire system. We used the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) code for the present MD simulations.

AB - Ionic liquids (ILs) existing in the liquid ion form under standard conditions show a unique properties. 1-1O-Alkyl-3-methyl-imidazolium bromide ([C10mim][Br]) is one of the ILs that shows amphiphilic characteristics under specific conditions. This property enables it to function as a surfactant, and therefore, it finds applications in a wide range of areas. In this study, we tried to predict the behavior, especially the aggregation aspect, of [C10mim][Br] in an aqueous solution using molecular dynamics (MD) simulations. The canonical (NVT) ensemble was used to relax the system and trace the trajectory of atoms. Several case studies were simulated and the interaction among [ClOmim] + , [Br] - , and water was analyzed using the radial distribution function of each atom. The density distribution function was also used for the structural analysis of the entire system. We used the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) code for the present MD simulations.

UR - http://www.scopus.com/inward/record.url?scp=84865458840&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84865458840&partnerID=8YFLogxK

U2 - 10.3795/KSME-B.2012.36.8.873

DO - 10.3795/KSME-B.2012.36.8.873

M3 - Article

VL - 36

SP - 873

EP - 876

JO - Transactions of the Korean Society of Mechanical Engineers, B

JF - Transactions of the Korean Society of Mechanical Engineers, B

SN - 1226-4881

IS - 8

ER -