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Enhanced autoionization of water at phospholipid interfaces

Mashaghi, A ; Sharif University of Technology | 2013

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  1. Type of Document: Article
  2. DOI: 10.1021/jp3119617
  3. Publisher: 2013
  4. Abstract:
  5. 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
  6. Keywords:
  7. Ab initio ; Ab initio molecular dynamics ; Autoionization ; Exchange-correlation energy functionals ; Generalized gradient approximations ; Monte Carlo Simulation ; Water molecule ; Molecular dynamics ; Monte Carlo methods ; Phospholipids
  8. Source: Journal of Physical Chemistry C ; Volume 117, Issue 1 , 2013 , Pages 510-514 ; 19327447 (ISSN)
  9. URL: http://pubs.acs.org/doi/abs/10.1021/jp3119617