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Transport coefficients of dilute hydrogen gas, calculations and comparisons with experiments

Chemical Physics
Publication Date
DOI: 10.1016/j.chemphys.2009.12.007
  • Gases
  • Transport Coefficients
  • Physics


Abstract The paper presents quantum mechanical ab initio calculations of transport coefficients of dilute H 2 gas, derived from an empirically corrected ab initio interaction potential used in so-called close-coupled channel calculations which provided scattering matrices and subsequently differential scattering cross sections of the elastic and inelastic rotational interactions, for grids of relative kinetic energies sufficient to obtain converged results of transport coefficients at temperatures up to 300 K. The formalism of the Waldmann–Snider theory of the Boltzmann equation has been used following previous work in this field. Results are presented for the pure para- and ortho-H 2 gas as well as for their mixtures. Excellent agreement has been found in comparisons with measured results of pure para-H 2 gas thus providing proof of the proper input used in the calculations. The comparison with measured normal H 2 transport coefficients was also successful for the calculated normal H 2 shear viscosity (±2%) and the calculated translational heat conductivity coefficient (±2%). Deviations from experiments of up to ≈10% have been found for the total normal H 2 heat conductivity in the temperature range between 75 and 225 K.

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