Simulations Of Physical Properties Of Air By Molecular Dynamics Method

As software and hardware of computers and the calculation technology developed rapidly, using computers to numerical simulate the microcosmic structure and movement developed rapidly, and developed a numeric calculations statistics summing method based on the basis: molecular dynamics simulation(MD). Air in production and living and industry of us has a vital role, In the microeconomic field to simulate its property has enormous valuable significance. In this article, we simulated the parameters of gas at different states, receiving results in conformity with the results of macrophysics meterage.In this article, the simulation techniques of gas is introduced in detail, using equilibrium molecular dynamics simulation method, to calculate the properties of gas under different states in detail, including the variation of pressure with altitude and the viscosity and pressure under standard atmosphere with different temperatures and densities etc. According to the characteristics of air the control of the kinetic energy, the momentum of the system and the rotations of diatomic molecules are considered. First, change different models, choose a appropriate potential function, use veleocity verlet scheme calculate method, exert an appropriate periodic boundary conditions, to calculate the pressure of argon at standard states and contrast the calculated result with the theoretical value. After that, considering the precision and time factors, choose a appropriate model. At last, based on the chosen model, mixing some nitrogen and oxygen in accordance with the gas component with random coordinate, and giving a initial velocity to each member, change the parameters of the air, calculate the air property of different states, receive appropriate data, contrast with the macrophysics meterage data, analyse the influence of temperature and density with the pressure and the viscosity,to give a reference for research and production since.