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

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All Science Journal Classification (ASJC) codes

  • Mechanical Engineering

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