Determination of real gas macroparameters by molecular dynamics

V. O. Podryga

Matematičeskoe modelirovanie, Tome 27 (2015) no. 7, pp. 80-90

Résumé

The work is devoted to the molecular dynamics calculations of real gases and mixtures thereof macroparameters at room and low temperatures. Necessity of such calculations is caused by both the lack of experimental data on the gases properties in selected parameters ranges and problems of multiscale modeling of technically complex microsystems that use gas medium as transport agents. In work modern molecular-dynamic approach to calculation of gas macroparameters is set out in a concentrated form, as well as its approbation is carried out by the example of the calculation of nitrogen macroparameters at room and lower temperatures. In numerical experiments the temperature dependences of pressure, kinetic, potential, and total energies, enthalpy, coefficients of compressibility and heat capacity at constant volume are obtained, which agree well with the theoretical and experimental data. Further development of the methodology will be related to calculation of the coefficients of viscosity and thermal conductivity, as well as a generalization to the case of a gas mixture.

Détail

Keywords: molecular dynamics, nitrogen, macroparameters of gas area.