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

Subject Areas : Journal of Physical & Theoretical Chemistry

karim zare ¹ , marziyeh samimi ² , majid monajemi ³

1 - Department of Basic Sciences, Tehran Science and Research Branch, Islamic Azad University, Tehran, Iran
2 - Department of Basic Sciences, Tehran Science and Research Branch, Islamic Azad University, Tehran, Iran
3 - Department of Basic Sciences, Central Tehran Branch, Islamic Azad University, Tehran, Iran

Received: 2021-06-25 Accepted : 2021-11-22 Published : 2021-06-01

Keywords: nickel surface, interface, reactive force fields,

Abstract :

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.