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

J Phys Chem B. 2012 Sep 13;116(36):11205-16. doi: 10.1021/jp306126q. Epub 2012 Aug 29.

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][PF(6)] and [bmim][Tf(2)N] 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, [PF(6)](-) forms a thin layer on the lipid surface, and [bmim][Tf(2)N] 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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Ionic Liquids / chemistry*
  • Lipid Bilayers / chemistry*
  • Molecular Dynamics Simulation
  • Phosphatidylcholines / chemistry*
  • Temperature

Substances

  • Ionic Liquids
  • Lipid Bilayers
  • Phosphatidylcholines
  • 1-palmitoyl-2-oleoylphosphatidylcholine