Atomistic calculation of the nitrogen transitions in thermodynamic equilibrium over the nickel surface

This work is devoted to molecular dynamic modeling of thermodynamic equilibrium in nitrogen in contact with the nickel surface. Nitrogen molecules are represented as point classical particles interacting via the Lennard-Jones potential in the form of "n-6", the interaction of nitrogen with nickel atoms is described by the Lennard-Jones "12-6", and the interaction of nickel atoms — embedded atom model. In numerical experiments the system’s evolution is determined, in particular the nitrogen evolutions of pressure, temperature and density on the way to thermodynamic equilibrium are traced. Nitrogen adsorption on the nickel surface in the form of a monomolecular layer is detected. The thermodynamic equilibrium parameters of the system are in good agreement with the known theoretical and experimental data.