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.
|Number of pages||12|
|Journal||Journal of Physical Chemistry B|
|Early online date||20 Aug 2012|
|Publication status||Published - 13 Sep 2012|