Molecular dynamic calculation of technical gases macroparameters on example of argon, nitrogen, hydrogen and methane

This work is devoted to molecular dynamics calculations of the properties of technical gases, the study of which is a traditional problem of the physics of matter. At present, there is an increased interest in this problem in connection with the development of nanotechnologies and their introduction into various industries. The properties of gas required for modeling are expressed in the form of a set of macroparameters, including kinetic coefficients, parameters of the equation of state, and values of kinetic, potential, total, and internal energies. The study was performed for such technical gases as argon, hydrogen, nitrogen and methane at a pressure of 1 atm, in the temperature range of 100–400 K. The obtained calculated data on the macroparameters of gases are in good agreement with the known theoretical estimates and experimental data.