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

Research output: Contribution to journalArticle

5 Citations (Scopus)

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

Fingerprint

Molecular dynamics
ethyl alcohol
Ethanol
molecular dynamics
diffusion coefficient
Water
radial distribution
water
Distribution functions
distribution functions
Molecules
molecules
inclusions
augmentation
Temperature
temperature

Keywords

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

ASJC Scopus subject areas

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

Cite this

Kholmurodov, K., Dushanov, E., Yasuoka, K., Khalil, H., Galal, A., Ahmed, S., ... 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

Molecular dynamics study of ethanol solvated by water on the Pt (1 1 1) surface. / Kholmurodov, Kholmirzo; Dushanov, Ermuhammad; Yasuoka, Kenji; Khalil, Hagar; Galal, Ahmed; Ahmed, Sameh; Sweilam, Nasser; Moharram, Hatem.

In: Chemical Physics, Vol. 402, 19.06.2012, p. 41-47.

Research output: Contribution to journalArticle

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, vol. 402, pp. 41-47. https://doi.org/10.1016/j.chemphys.2012.04.002
Kholmurodov, Kholmirzo ; Dushanov, Ermuhammad ; Yasuoka, Kenji ; Khalil, Hagar ; Galal, Ahmed ; Ahmed, Sameh ; Sweilam, Nasser ; Moharram, Hatem. / Molecular dynamics study of ethanol solvated by water on the Pt (1 1 1) surface. In: Chemical Physics. 2012 ; Vol. 402. pp. 41-47.
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