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Path-Integral Calculation of Cross Second Virial Coefficients for Hydrogen Isotopologues



Allan H. Harvey, Giovanni Garberoglio


We use the path-integral Monte Carlo technique and a recent high-accuracy six-dimensional potential to compute the cross second virial coefficients for all unlike pairs among the hydrogen isotopologues H2, D2, T2, HD, HT, and DT. Values are calculated from 15 K to 2000 K for these quantities where experimental information is almost completely absent. It is found that the commonly assumed arithmetic mean of the pure-component values does not provide a good approximation for the cross coefficients below approximately 50 K, especially for pairs containing H2.
International Journal of Thermophysics


deuterium, hydrogen, isotopes, mixtures, second virial coefficient, tritium


Harvey, A. and Garberoglio, G. (2013), Path-Integral Calculation of Cross Second Virial Coefficients for Hydrogen Isotopologues, International Journal of Thermophysics, [online], (Accessed July 21, 2024)


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Created April 25, 2013, Updated November 10, 2018