Gaseous transport properties of hydrogen, deuterium and their binary mixtures from ab initio potential

Abstract

A spherically symmetric representation of the ab initio potential, developed by K. Patkowski, W. Cencek, P. Jankowski, K. Szalewicz, J.B. Mehl, G. Garberoglio and A.H. Harvey, 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.

Keywords:

• ab initio potential
• kinetic theory
• transport properties
• hydrogen, deuterium and their binary mixtures

Acknowledgements

The authors thank Prof Vesovic, Dr Marcia Huber, Dr Jacob Leachman and Mr Yong Zhou for their kind help. This work has been supported by the National Natural Science Foundation of China (Grant No. 51006083), the China Postdoctoral Science Foundation (Grant No. 20110491658) and the Fundamental Research Funds for the Central Universities.