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zare, karim, samimi, marziyeh, monajemi, majid. (1400). investigate of the structure and dynamics at the water- nickel nanosheet interface and Comparative by bulk water, with using reactive force fields. , 18(2), 17-22. doi: 10.30495/jptc.2021.20399
karim zare; marziyeh samimi; majid monajemi. "investigate of the structure and dynamics at the water- nickel nanosheet interface and Comparative by bulk water, with using reactive force fields". , 18, 2, 1400, 17-22. doi: 10.30495/jptc.2021.20399
zare, karim, samimi, marziyeh, monajemi, majid. (1400). 'investigate of the structure and dynamics at the water- nickel nanosheet interface and Comparative by bulk water, with using reactive force fields', , 18(2), pp. 17-22. doi: 10.30495/jptc.2021.20399
zare, karim, samimi, marziyeh, monajemi, majid. investigate of the structure and dynamics at the water- nickel nanosheet interface and Comparative by bulk water, with using reactive force fields. , 1400; 18(2): 17-22. doi: 10.30495/jptc.2021.20399

investigate of the structure and dynamics at the water- nickel nanosheet interface and Comparative by bulk water, with using reactive force fields

Journal of Physical & Theoretical Chemistry
دوره 18، شماره 2 - شماره پیاپی 3، بهمن 2021، صفحه 17-22  XML اصل مقاله (568.46 K)
نوع مقاله: Research Paper
شناسه دیجیتال (DOI): 10.30495/jptc.2021.20399
نویسندگان
karim zare email 1؛ marziyeh samimi1؛ majid monajemi2
1Department of Basic Sciences, Tehran Science and Research Branch, Islamic Azad University, Tehran, Iran
2Department of Basic Sciences, Central Tehran Branch, Islamic Azad University, Tehran, Iran
چکیده
In this work, we investigated the structural and dynamical properties of water on nickel nanosheet. The interaction of water molecules on a nickel surface was studied using reactive force field molecular dynamics (ReaxFF-MM). The results showed that water molecules near the nickel surface change in terms of structure and dynamics. The water molecules form a two-layer structure close to the nickel surface. In addition, intense stratification effects near the nickel surfaces are visible.To do so, calculations were first performed using ReaxFF in order to reproduce certain well-known properties of pure nickel and nickel-water systems. We calculated both the density profile and the radial distribution function (RDF) of the water layers from the nickel surface. The atomic probability density profile shows that water is strongly adsorbed on the nickel cristobalite surface, while the RDF indicates differently adsorbed water molecules in the first adsorption layer.
کلیدواژه‌ها
nickel surface؛ interface؛ reactive force fields
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