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Original Article

ECB. 2013; 2(5): 247-254


STRUCTURAL AND DIFFUSIONAL STUDY OF PURE ETHANOL AND WATER ON Pt (III) SURFACE USING MOLECULAR DYNAMICS SIMULATION

Kholmirzo Kholmurodov, Ermuhammad Dushanov, Kenji Yasuoka, Hagar Hassan, Ahmed Galal, Nasser Sweilam.




Abstract

Molecular dynamics simulations were performed on ethanol–water–Pt system for studying the structural and diffusion behaviour of both
ethanol and water molecules on the surface of Pt (111). This work is concerned with the differences between pure liquids and solutions in
their diffusional behaviour. The self-diffusion coefficients and activation energies of diffusion of pure ethanol and water on Pt (111) surface
were calculated and compared with the corresponding values of their mixtures. The results showed that the values of both the diffusion
coefficients and activation energies are strongly affected by the purity of chemical species under investigation. A comparison between two
different metal surfaces was also investigated and the results revealed that the nature of metal surface has a strong effect on the adsorption
and diffusional behaviour of liquids based on their affinity towards a specific type of surfaces in addition to the hydrophobicity and
hydrophilicity of the metal surface.

Key words: Molecular dynamics simulation, Ethanol, Water, Pt (111), Diffusion coefficient, Activation energy of diffusion






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