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|Paper IPM / P / 12967||
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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