Computational study of room-temperature ionic liquids interacting with a POPC phospholipid bilayer.
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.
Centre for Molecular Nanoscience, School of Chemistry, University of Leeds, Leeds LS2 9JT, United Kingdom. r.j.bingham@leeds.ac.uk
Richard J
RJ
Bingham
Pietro
P
Ballone
D052578:Ionic Liquids / Q000737:chemistry*; D008051:Lipid Bilayers / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D010713:Phosphatidylcholines / Q000737:chemistry*; D013696:Temperature
D052578:Ionic Liquids; D008051:Lipid Bilayers; D010713:Phosphatidylcholines; C028694:1-palmitoyl-2-oleoylphosphatidylcholine