TY - JOUR
T1 - Molecular dynamics study of ethanol solvated by water on the Pt (1 1 1) surface
AU - Kholmurodov, Kholmirzo
AU - Dushanov, Ermuhammad
AU - Yasuoka, Kenji
AU - Khalil, Hagar
AU - Galal, Ahmed
AU - Ahmed, Sameh
AU - Sweilam, Nasser
AU - Moharram, Hatem
N1 - Funding Information:
The metallic substrate used was cubic Pt, which has the formula Pt 4 ; in this case we have four atoms for one unit cell in the face-centered-cubic structure and (1 1 1) surface. Pt (1 1 1) surface was arranged in six layers numbering a total of 2352 atoms. The surface area was 60.38 Å 2 ; and the lattice constant was a = 3.923 Å. All the parameters of platinum were taken from EIM databases and datasets website supported by the Russian Foundation for Basic Research [35] . Our Pt (1 1 1) surface has the characteristics described by us z = 4 and symmetry Fm3 m [36] .
Funding Information:
This work has been performed in the framework of joint collaborative agreement Arab Republic of Egypt (ARE) – Joint Institute for Nuclear Research (JINR) (Project #302). This work was supported in part by the Grant in Aid for the Global Center of Excellence Program of the Center for Education and Research of Symbiotic, Safe and Secure System Design from Japan’s Ministry of Education, Culture, Sport, and Technology. The MD simulations have been performed using computer software, hardware facilities, and cluster machines at the CICC (JINR), RICC (RIKEN), and Yasuoka Laboratory of Keio University (Japan). We thank Prof. Vladimir Korenkov (LIT, JINR) for providing us with computer time at CICC, and Prof. Evgeny Krasavin (LRB, JINR) for his encouraging support. The authors would like to specially thank Mr. Sergei Negovelov (JINR) for technical assistance and helpful comments.
PY - 2012/6/19
Y1 - 2012/6/19
N2 - 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.
AB - 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.
KW - Diffusion coefficient
KW - Ethanol molecule
KW - Molecular dynamics simulations
KW - Pt surface
KW - Water active solvent
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U2 - 10.1016/j.chemphys.2012.04.002
DO - 10.1016/j.chemphys.2012.04.002
M3 - Article
AN - SCOPUS:84861865284
SN - 0301-0104
VL - 402
SP - 41
EP - 47
JO - Chemical Physics
JF - Chemical Physics
ER -