Enhanced Autoionization of Water at Phospholipid Interfaces

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• 作者：Alireza Mashaghi ; P. Partovi-Azar ; Tayebeh Jadidi ; Mehrnaz Anvari ; Sara Panahian Jand ; Nasser Nafari ; M. Reza Rahimi Tabar ; Philipp Maass ; Huib J. Bakker ; Mischa Bonn
• 刊名：The Journal of Physical Chemistry C
• 出版年：2013
• 出版时间：January 10, 2013
• 年：2013
• 卷：117
• 期：1
• 页码：510-514
• 全文大小：264K
• 年卷期：v.117,no.1(January 10, 2013)
• ISSN：1932-7455

文摘

The structure and autoionization of water at the water鈥損hospholipid 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鈥揷orrelation energy functional. Depending on the lipid headgroup, strongly enhanced ionization is observed, leading to the dissociation of several water molecules into H⁺ and OH^{鈥?/sup> per lipid. The results can shed light on the phenomena of the high proton conductivity along membranes that has been reported experimentally.}