Structure and dynamics of POPC bilayers in water solutions of room temperature ionic liquids

Benedetto, Antonio; Bingham, Richard J.; Ballone, Pietro

doi:10.1063/1.4915918

Title: Structure and dynamics of POPC bilayers in water solutions of room temperature ionic liquids

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Abstract

Molecular dynamics simulations in the NPT ensemble have been carried out to investigate the effect of two room temperature ionic liquids (RTILs), on stacks of phospholipid bilayers in water. We consider RTIL compounds consisting of chloride ([bmim][Cl]) and hexafluorophosphate ([bmim][PF{sub 6}]) salts of the 1-buthyl-3-methylimidazolium ([bmim]{sup +}) cation, while the phospholipid bilayer is made of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC). Our investigations focus on structural and dynamical properties of phospholipid and water molecules that could be probed by inelastic and quasi-elastic neutron scattering measurements. The results confirm the fast incorporation of [bmim]{sup +} into the lipid phase already observed in previous simulations, driven by the Coulomb attraction of the cation for the most electronegative oxygens in the POPC head group and by sizeable dispersion forces binding the neutral hydrocarbon tails of [bmim]{sup +} and of POPC. The [bmim]{sup +} absorption into the bilayer favours the penetration of water into POPC, causes a slight but systematic thinning of the bilayer, and further stabilises hydrogen bonds at the lipid/water interface that already in pure samples (no RTIL) display a lifetime much longer than in bulk water. On the other hand, the effect of RTILs on the diffusion constant of POPC (D{sub POPC}) does not revealmore »« less

Authors:

Benedetto, Antonio ^[1]; Bingham, Richard J. ^[2]; Ballone, Pietro ^[3]

School of Physics, University College Dublin, Dublin 4 (Ireland)
York Centre for Complex Systems Analysis, University of York, York YO10 5GE (United Kingdom)
Center for Life Nano Science @Sapienza, Istituto Italiano di Tecnologia (IIT), 00185 Roma (Italy)

Publication Date:: Sat Mar 28 00:00:00 EDT 2015

OSTI Identifier:: 22415580

Resource Type:: Journal Article

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Volume: 142; Journal Issue: 12; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ABSORPTION; AQUEOUS SOLUTIONS; CATIONS; CHLORIDES; COULOMB FIELD; DIFFUSION; FLUCTUATIONS; HYDROCARBONS; HYDROGEN; INTERFACES; LAYERS; MOLECULAR DYNAMICS METHOD; MOLECULES; MOLTEN SALTS; NEUTRON DIFFRACTION; OXYGEN; PHOSPHOLIPIDS; TEMPERATURE RANGE 0273-0400 K; WATER

Citation Formats


                    Benedetto, Antonio, Laboratory for Neutron Scattering and Imaging, Paul Scherrer Institut, 5232 Villigen, Bingham, Richard J., Ballone, Pietro, and Department of Physics, Università di Roma “La Sapienza,” 00185 Roma. Structure and dynamics of POPC bilayers in water solutions of room temperature ionic liquids.  United States: N. p., 2015. 
        Web.  doi:10.1063/1.4915918.

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                    Benedetto, Antonio, Laboratory for Neutron Scattering and Imaging, Paul Scherrer Institut, 5232 Villigen, Bingham, Richard J., Ballone, Pietro, & Department of Physics, Università di Roma “La Sapienza,” 00185 Roma. Structure and dynamics of POPC bilayers in water solutions of room temperature ionic liquids.  United States.  https://doi.org/10.1063/1.4915918

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                    Benedetto, Antonio, Laboratory for Neutron Scattering and Imaging, Paul Scherrer Institut, 5232 Villigen, Bingham, Richard J., Ballone, Pietro, and Department of Physics, Università di Roma “La Sapienza,” 00185 Roma. 2015.  
        "Structure and dynamics of POPC bilayers in water solutions of room temperature ionic liquids".  United States.  https://doi.org/10.1063/1.4915918.

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@article{osti_22415580,

  title        = {Structure and dynamics of POPC bilayers in water solutions of room temperature ionic liquids},

  author       = {Benedetto, Antonio and Laboratory for Neutron Scattering and Imaging, Paul Scherrer Institut, 5232 Villigen and Bingham, Richard J. and Ballone, Pietro and Department of Physics, Università di Roma “La Sapienza,” 00185 Roma},

  abstractNote = {Molecular dynamics simulations in the NPT ensemble have been carried out to investigate the effect of two room temperature ionic liquids (RTILs), on stacks of phospholipid bilayers in water. We consider RTIL compounds consisting of chloride ([bmim][Cl]) and hexafluorophosphate ([bmim][PF{sub 6}]) salts of the 1-buthyl-3-methylimidazolium ([bmim]{sup +}) cation, while the phospholipid bilayer is made of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC). Our investigations focus on structural and dynamical properties of phospholipid and water molecules that could be probed by inelastic and quasi-elastic neutron scattering measurements. The results confirm the fast incorporation of [bmim]{sup +} into the lipid phase already observed in previous simulations, driven by the Coulomb attraction of the cation for the most electronegative oxygens in the POPC head group and by sizeable dispersion forces binding the neutral hydrocarbon tails of [bmim]{sup +} and of POPC. The [bmim]{sup +} absorption into the bilayer favours the penetration of water into POPC, causes a slight but systematic thinning of the bilayer, and further stabilises hydrogen bonds at the lipid/water interface that already in pure samples (no RTIL) display a lifetime much longer than in bulk water. On the other hand, the effect of RTILs on the diffusion constant of POPC (D{sub POPC}) does not reveal a clearly identifiable trend, since D{sub POPC} increases upon addition of [bmim][Cl] and decreases in the [bmim][PF{sub 6}] case. Moreover, because of screening, the electrostatic signature of each bilayer is only moderately affected by the addition of RTIL ions in solution. The analysis of long wavelength fluctuations of the bilayers shows that RTIL sorption causes a general decrease of the lipid/water interfacial tension and bending rigidity, pointing to the destabilizing effect of RTILs on lipid bilayers.},

  doi          = {10.1063/1.4915918},

  url          = {https://www.osti.gov/biblio/22415580},
  journal      = {Journal of Chemical Physics},

  issn         = {0021-9606},

  number       = 12,

  volume       = 142,

  place        = {United States},

  year         = {Sat Mar 28 00:00:00 EDT 2015},

  month        = {Sat Mar 28 00:00:00 EDT 2015}

}

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