An analysis of the molecular dynamics of ethanol solvated by water molecules in the absence and presence of the Pt (1 1 1) 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 350 K. 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 (1 1 1) 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.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry