Computational study of room-temperature ionic liquids interacting with a POPC phospholipid bilayer

Richard J. Bingham*, Pietro Ballone

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

Molecular dynamics simulations based on an empirical force field have been carried out to investigate the properties of a zwitter-ionic phospholipid (POPC) bilayer in contact with a water solution of [bmim][Cl], [bmim][PF6] and [bmim][Tf2N] at concentration c = 0.5 M. The results reveal important and specific interactions of cations and anions with the bilayer. The [bmim]+ cation, in particular, shows a clear tendency to be incorporated tail-first into the bilayer. [Cl]- remains in solution, [PF6]- forms a thin layer on the lipid surface, and [bmim][Tf2N] precipitates out of the solution, giving rise to an ionic droplet deposited on the lipid surface. The simulation results provide a microscopic basis to interpret the available experimental observations.

Original languageEnglish
Pages (from-to)11205-11216
Number of pages12
JournalJournal of Physical Chemistry B
Volume116
Issue number36
Early online date20 Aug 2012
DOIs
Publication statusPublished - 13 Sept 2012

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