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Simulation of Influence of Bilayer Melting on Dynamics and Thermodynamics of Interfacial Water

Debnath, Ananya and Ayappa, KG and Maiti, Prabal K (2013) Simulation of Influence of Bilayer Melting on Dynamics and Thermodynamics of Interfacial Water. In: PHYSICAL REVIEW LETTERS, 110 (1).

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Official URL: http://dx.doi.org/10.1103/PhysRevLett.110.018303


We investigate the effect of bilayer melting transition on thermodynamics and dynamics of interfacial water using molecular dynamics simulation with the two-phase thermodynamic model. We show that the diffusivity of interface water depicts a dynamic crossover at the chain melting transition following an Arrhenius behavior until the transition temperature. The corresponding change in the diffusion coefficient from the bulk to the interface water is comparable with experimental observations found recently for water near 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC) vesicles Phys. Chem. Chem. Phys. 13, 7732 (2011)]. The entropy and potential energy of interfacial water show distinct changes at the bilayer melting transition, indicating a strong correlation in the thermodynamic state of water and the accompanying first-order phase transition of the bilayer membrane. DOI: 10.1103/PhysRevLett.110.018303

Item Type: Journal Article
Additional Information: Copy right for this article belongs to AMER PHYSICAL SOC, COLLEGE PK, USA
Department/Centre: Division of Mechanical Sciences > Chemical Engineering
Division of Physical & Mathematical Sciences > Physics
Date Deposited: 06 Feb 2013 12:18
Last Modified: 06 Feb 2013 12:18
URI: http://eprints.iisc.ac.in/id/eprint/45711

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