Abstract
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► We examined the molecular dynamics of ethanol–water in the presence of a Pt surface. ► The diffusion properties of ethanol–water–Pt system have been studied at 250–350K. ► The diffusion coefficient measurements show excellent agreement with experiment. ► The enhancement of self-diffusion with the inclusion of a Pt has been estimated. ► The RDF correlations with the self-diffusion coefficients are also illustrated.
An analysis of the molecular dynamics of ethanol solvated by water molecules in the absence and presence of the Pt (111) surface has been performed using DL_POLY version 2.19. The structure and diffusion properties of an ethanol–water system have been studied at various temperatures from 250 to 350K. We have measured the self-diffusion coefficients of a 50:50% ethanol–water system; in the absence of a Pt surface our results have shown an excellent agreement with the experimental data (within an error of 7.4%). The enhancement of self-diffusion coefficients with the inclusion of the Pt (111) surface has been observed and estimated. Graphs of radial distribution functions (RDF) have been built; RDF correlations with the self-diffusion coefficients of both ethanol and water molecules are also illustrated.