Molecular dynamics study of ethanol solvated by water on the Pt (1 1 1) surface

Kholmirzo Kholmurodov, Ermuhammad Dushanov, Kenji Yasuoka, Hagar Khalil, Ahmed Galal, Sameh Ahmed, Nasser Sweilam, Hatem Moharram

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Abstract

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.

Original languageEnglish
Pages (from-to)41-47
Number of pages7
JournalChemical Physics
Volume402
DOIs
Publication statusPublished - 2012 Jun 19

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Keywords

  • Diffusion coefficient
  • Ethanol molecule
  • Molecular dynamics simulations
  • Pt surface
  • Water active solvent

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Kholmurodov, K., Dushanov, E., Yasuoka, K., Khalil, H., Galal, A., Ahmed, S., Sweilam, N., & Moharram, H. (2012). Molecular dynamics study of ethanol solvated by water on the Pt (1 1 1) surface. Chemical Physics, 402, 41-47. https://doi.org/10.1016/j.chemphys.2012.04.002