Prediction of the transport properties of a polyatomic gas

摘要: An ab initio molecular potential model is employed in this paper to show its excellent predictability for the transport properties of a polyatomic gas from dynamics simulations. A quantum mechanical treatment vibrational energies included Green and Kubo integral formulas calculation thermal conductivity by Metropolis Monte Carlo method. Using CO2 as an example, fluid temperature range 300–1000 K are calculated without using any experimental data. The accuracy significantly improved present model, especially conductivity. average deviations results data self-diffusion coefficient, shear viscosity, are, respectively, 2.32%, 0.71% 2.30%.