Prediction of the transport properties of gaseous alkane mixtures using the kinetic theory of molecular gases

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The transport properties of gaseous alkane mixtures shall be calculated using the kinetic theory of molecular gases. For propane-methane mixtures, highly accurate pair-potential models are to be used, which shall be developed using quantum-chemical ab initio methods. For a number of further mixtures of linear alkanes, the molecules are to be represented using rigid Lennard-Jones chains. The parameters of this very simple potential model are to be fitted to experimental data for the viscosities of the pure alkanes. Then, the mixture viscosities shall be computed. This new approach should be superior to the traditional approaches for predicting viscosities of dilute gas mixtures.In a parallel project proposal, binary diffusion coefficients of propane-methane and carbon dioxide-methane mixtures are to be investigated experimentally and by means of molecular dynamics simulations. In the present project proposal, simplified potential models that are more suitable for molecular dynamics simulations than the complicated ab initio potentials are to be developed. The diffusion coefficients determined experimentally and using molecular dynamics are to be compared to the ones obtained from the kinetic theory of gases.