Gaseous transport properties of hydrogen, deuterium and their binary mixtures fromab initiopotential

Abstract

A spherically symmetric representation of the ab initio potential, developed , J. Chem. Phys. 129, 094304 (2008) [16], has been used to calculate transport properties of hydrogen, deuterium and their binary mixtures by means of the classical kinetic theory. Results are reported for viscosity, thermal conductivity, diffusion coefficient and thermal diffusion factor in the dilute-gas limit for temperatures ranging from 298 to 2000 K. Available experimental data have been investigated and compared with the theoretically calculated values to check the quality of this work. Reasonable agreements show that the high-quality potential is effective in accurately predicting transport properties of hydrogen, deuterium and their binary mixtures, which can provide useful support to experimental measurements over a wide temperature range.

Ab Initio Values of the Gas Transport Properties of Hydrogen Isotopologues and Helium–Hydrogen Mixtures at Low Density

“…Hurly and Moldover and Mehl et al reported the transport property values for helium and hydrogen, respectively, using a full quantum-mechanical formalism. The comparison of our previous work , with the theoretical values by Hurly and Moldover as well as Mehl et al shows that the difference is less than 0.7% for viscosity, 0.3% for thermal conductivity, and 0.9% for diffusion coefficient at room temperature.…”

“…We utilized the classical kinetic theory to compute transport properties, where the isotropic potentials of like and unlike interactions are necessary. The detailed information on the He 2 and (H 2 ) 2 potentials were given in our previous publications , so that they are not repeated here. For the He–H 2 system, the 2D potential function of ref can be simplified to a one-dimensional form by including only the terms with a variable subscript of 0, where V is the interaction energy as a function of the intermolecular distance R .…”

“…Equations and need to be modified to include this contribution when evaluating the thermal conductivity of gases containing hydrogen isotopologues. We refer the reader to ref and references therein for the detailed formulations.…”

“…They determined interaction energies on very large basis sets with corrections for a number of important physical effects so that the new pair potentials are substantially better than any published to date. Garberoglio et al , and Song et al , respectively reported accurate values of the second virial coefficient and transport properties computed from these potentials not only for pure gases 4 He, 3 He, H 2 , D 2 , T 2 , HD, HT, and DT but also for their mixtures. The wide-ranging results are of interest in many applications related to helium and hydrogen.…”