“School of Physic”

Back to Papers Home
Back to Papers of School of Physic

Paper   IPM / Physic / 12967
School of Physics
  Title:   Enhanced Autoionization of Water at Phospholipid Interfaces
1.  A. Mashaghi
2.  P. Partovi-Azar
3.  T. Jadidi
4.  M. Anvari
5.  S. Panahian Jand
6.  N. Nafari
7.  M.R. Rahimi Tabar
8.  Ph. Maass
9.  H. J. Bakker
10.  M. Bonn
  Status:   Published
  Journal: J. Phys. Chem. C
  Vol.:  117
  Year:  2013
  Pages:   510-514
  Supported by:  IPM
The structure and autoionization of water at the water-phospholipid interface are investigated by ab initio molecular dynamics and ab initio Monte Carlo simulations using local density approximation (LDA) and generalized gradient approximation (GGA) for the exchange-correlation energy functional. Depending on the lipid headgroup, strongly enhanced ionization is observed, leading to the dissociation of several water molecules into H+ and OH per lipid. The results can shed light on the phenomena of the high proton conductivity along membranes that has been reported experimentally.

Download TeX format
back to top
scroll left or right