Vibrational spectra of light and heavy water with application to neutron cross section calculations

Journal Article · Sun Jul 14 00:00:00 EDT 2013 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4812828· OSTI ID:22121648

Damian, J. I. Marquez; Granada, J. R. ^[1]; Malaspina, D. C. ^[2]

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1. Neutron Physics Department and Instituto Balseiro, Centro Atomico Bariloche, CNEA (Argentina)
2. Department of Biomedical Engineering and Chemistry of Life Processes Institute, Northwestern University, 2145 Sheridan Road, Evanston, Illinois 60208 (United States)

The design of nuclear reactors and neutron moderators require a good representation of the interaction of low energy (E < 1 eV) neutrons with hydrogen and deuterium containing materials. These models are based on the dynamics of the material, represented by its vibrational spectrum. In this paper, we show calculations of the frequency spectrum for light and heavy water at room temperature using two flexible point charge potentials: SPC-MPG and TIP4P/2005f. The results are compared with experimental measurements, with emphasis on inelastic neutron scattering data. Finally, the resulting spectra are applied to calculation of neutron scattering cross sections for these materials, which were found to be a significant improvement over library data.

• OSTI ID: 22121648
• Journal Information: Journal of Chemical Physics, Vol. 139, Issue 2; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
22 GENERAL STUDIES OF NUCLEAR REACTORS
CROSS SECTIONS
DEUTERIUM
FISSION
HEAVY WATER
HYDROGEN
INELASTIC SCATTERING
INTERACTIONS
MODERATORS
NEUTRON DIFFRACTION
NEUTRONS
POINT CHARGE
SPECTRA
TEMPERATURE RANGE 0273-0400 K
WATER COOLED REACTORS
WATER MODERATED REACTORS