Equilibrium Properties of Dense Hydrogen Isotope Gases Based on the Theory of Simple Fluids
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 po...
| Main Authors: | , |
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| Format: | Journal Article |
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American Chemical Society
2006
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| Online Access: | http://hdl.handle.net/20.500.11937/17937 |
| _version_ | 1848749602160771072 |
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| author | Kowalczyk, Poitr MacElroy, J. |
| author_facet | Kowalczyk, Poitr MacElroy, J. |
| author_sort | Kowalczyk, Poitr |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-14T07:23:32Z |
| format | Journal Article |
| id | curtin-20.500.11937-17937 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T07:23:32Z |
| publishDate | 2006 |
| publisher | American Chemical Society |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-179372017-09-13T15:43:30Z Equilibrium Properties of Dense Hydrogen Isotope Gases Based on the Theory of Simple Fluids Kowalczyk, Poitr MacElroy, J. 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. 2006 Journal Article http://hdl.handle.net/20.500.11937/17937 10.1021/jp062593r American Chemical Society restricted |
| spellingShingle | Kowalczyk, Poitr MacElroy, J. Equilibrium Properties of Dense Hydrogen Isotope Gases Based on the Theory of Simple Fluids |
| title | Equilibrium Properties of Dense Hydrogen Isotope Gases Based on the Theory of Simple Fluids |
| title_full | Equilibrium Properties of Dense Hydrogen Isotope Gases Based on the Theory of Simple Fluids |
| title_fullStr | Equilibrium Properties of Dense Hydrogen Isotope Gases Based on the Theory of Simple Fluids |
| title_full_unstemmed | Equilibrium Properties of Dense Hydrogen Isotope Gases Based on the Theory of Simple Fluids |
| title_short | Equilibrium Properties of Dense Hydrogen Isotope Gases Based on the Theory of Simple Fluids |
| title_sort | equilibrium properties of dense hydrogen isotope gases based on the theory of simple fluids |
| url | http://hdl.handle.net/20.500.11937/17937 |