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Paper   IPM / Nano-Sciences / 12700
School of Nano Science
  Title:   Enhanced Autoionization of Water at Phospholipid Interfaces
  Author(s): 
1 . Alireza Mashaghi
2 . Pouya Partovi-Azar
3 . Tayebeh Jadidi
4 . Mehrnaz Anvari
5 . Sara Panahian Jand
6 . Nasser Nafari
7 . Mohammad Reza Rahimi Tabar
8 . Philipp Maass
9 . Huib Bakker
10 . Mischa Bonn
  Status:   Published
  Journal: J. Phys. Chem. C
  No.:  1
  Vol.:  117
  Year:  2013
  Pages:   510-514
  Publisher(s):   2012 American Chemical Society
  Supported by:  IPM
  Abstract:
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.

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