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

Richard J. Bingham; Pietro Ballone

doi:10.1021/jp306126q

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 journal › Article › peer-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 language	English
Pages (from-to)	11205-11216
Number of pages	12
Journal	Journal of Physical Chemistry B
Volume	116
Issue number	36
Early online date	20 Aug 2012
DOIs	https://doi.org/10.1021/jp306126q
Publication status	Published - 13 Sep 2012

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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.",

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AU - Bingham, Richard J.

AU - Ballone, Pietro

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N2 - 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.

AB - 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.

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JF - Journal of Physical Chemistry B (Soft Condensed Matter and Biophysical Chemistry)

SN - 1520-6106

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ER -

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

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