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 behavior 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 behavior. 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 behavior of liquids based on their affinity towards a specific type of surfaces in addition to the hydrophobicity and hydrophilicity of the metal surface.

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