Equilibrium properties of dense hydrogen isotope gases based on the theory of simple fluids

Kowalczyk, P and Macelroy, J 2006, 'Equilibrium properties of dense hydrogen isotope gases based on the theory of simple fluids', Journal of Physical Chemistry Part B, vol. 110, no. 30, pp. 14971-14975.


Document type: Journal Article
Collection: Journal Articles

Title Equilibrium properties of dense hydrogen isotope gases based on the theory of simple fluids
Author(s) Kowalczyk, P
Macelroy, J
Year 2006
Journal name Journal of Physical Chemistry Part B
Volume number 110
Issue number 30
Start page 14971
End page 14975
Total pages 5
Publisher American Chemical Society
Abstract We present a new method for the prediction of the equilibrium properties of dense gases containing hydrogen isotopes. The proposed approach combines the Feynman-Hibbs effective potential method and a deconvolution scheme introduced by Weeks et al. The resulting equations of state and the chemical potentials as functions of pressure for each of the hydrogen isotope gases depend on a single set of Lennard-Jones parameters. In addition to its simplicity, the proposed method with optimized Lennard-Jones potential parameters accurately describes the equilibrium properties of hydrogen isotope fluids in the regime of moderate temperatures and pressures. The present approach should find applications in the nonlocal density functional theory of inhomogeneous quantum fluids and should also be of particular relevance to hydrogen (clean energy) storage and to the separation of quantum isotopes by novel nanomaterials.
Subject Physical Chemistry not elsewhere classified
DOI - identifier 10.1021/jp062593r
ISSN 1520-6106
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