Integrated Quantum/Classical Modeling of Hydrogenic Materials

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Description

Path integral Monte Carlo simulations and calculations were performed on molecular hydrogen liquids. The equation-of-state, internal energies, and vapor liquid phase diagrams from simulation were found to be in quantitative agreement with experiments. Analytical calculations were performed on,H2 liquids using integral equation methods to study the degree of localization of the hydrogen molecules. Very little self-trapping or localization was found as a function of temperature and density. Good qualitative agreement was found between the integral equation calculations and the quantum Monte Carlo simulations for the radius of gyration of the hydrogen molecules. Path integral simulations were also performed on molecular ... continued below

Physical Description

30 p.

Creation Information

CURRO,JOHN G.; VAN SWOL,FRANK B.; FYE,RICHARD M.; WANG,Q.; JOHNSON,J.K.; PATRA,C. et al. November 1, 1999.

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  • Sandia National Laboratories
    Publisher Info: Sandia National Labs., Albuquerque, NM, and Livermore, CA (United States)
    Place of Publication: Albuquerque, New Mexico

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Description

Path integral Monte Carlo simulations and calculations were performed on molecular hydrogen liquids. The equation-of-state, internal energies, and vapor liquid phase diagrams from simulation were found to be in quantitative agreement with experiments. Analytical calculations were performed on,H2 liquids using integral equation methods to study the degree of localization of the hydrogen molecules. Very little self-trapping or localization was found as a function of temperature and density. Good qualitative agreement was found between the integral equation calculations and the quantum Monte Carlo simulations for the radius of gyration of the hydrogen molecules. Path integral simulations were also performed on molecular hydrogen on graphite surfaces, slit pores, and in carbon nanotubes. Significant quantum effects on the adsorption of hydrogen were observed.

Physical Description

30 p.

Notes

OSTI as DE00015158

Medium: P; Size: 30 pages

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  • Other Information: PBD: 1 Nov 1999

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  • Report No.: SAND99-3011
  • Grant Number: AC04-94AL85000
  • DOI: 10.2172/15158 | External Link
  • Office of Scientific & Technical Information Report Number: 15158
  • Archival Resource Key: ark:/67531/metadc623501

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Office of Scientific & Technical Information Technical Reports

Reports, articles and other documents harvested from the Office of Scientific and Technical Information.

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Creation Date

  • November 1, 1999

Added to The UNT Digital Library

  • June 16, 2015, 7:43 a.m.

Description Last Updated

  • April 12, 2017, 12:43 p.m.

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CURRO,JOHN G.; VAN SWOL,FRANK B.; FYE,RICHARD M.; WANG,Q.; JOHNSON,J.K.; PATRA,C. et al. Integrated Quantum/Classical Modeling of Hydrogenic Materials, report, November 1, 1999; Albuquerque, New Mexico. (digital.library.unt.edu/ark:/67531/metadc623501/: accessed November 25, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.